(FK1)
TI: DIISOPHORONE AND RELATED-COMPOUNDS .19. SYNTHESIS AND REACTIONS OF 
    6,8-DIBROMODIISOPHORONES
AU: KURZER_F, MITCHELL_JBO, PATEL_JN
JN: MONATSHEFTE FUR CHEMIE, 1988, Vol.119, No.2, pp.195-213

(JBOM1)
TI: ON THE ELECTROSTATIC DIRECTIONALITY OF N-H...O=C HYDROGEN-BONDING
AU: MITCHELL_JBO, PRICE_SL
JN: CHEMICAL PHYSICS LETTERS, 1989, Vol.154, No.3, pp.267-272
doi: 10.1016/0009-2614(89)87461-5

(JBOM2)
TI: THE NATURE OF THE N-H O=C HYDROGEN-BOND - AN INTERMOLECULAR 
    PERTURBATION-THEORY STUDY OF THE FORMAMIDE FORMALDEHYDE COMPLEX
AU: MITCHELL_JBO, PRICE_SL
JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, Vol.11, No.10, pp.1217-1233
doi: 10.1002/jcc.540111014

(JBOM3)
TI: ON THE RELATIVE STRENGTHS OF AMIDE ... AMIDE AND AMIDE ... WATER HYDROGEN-BONDS
AU: MITCHELL_JBO, PRICE_SL
JN: CHEMICAL PHYSICS LETTERS, 1991, Vol.180, No.6, pp.517-523
doi: 10.1016/0009-2614(91)85003-F
      
(JBOM4)
TI: TOWARDS AN UNDERSTANDING OF THE ARGININE ASPARTATE INTERACTION
AU: MITCHELL_JBO, THORNTON_JM, SINGH_J, PRICE_SL
JN: JOURNAL OF MOLECULAR BIOLOGY, 1992, Vol.226, No.1, pp.251-262
doi: 10.1016/0022-2836(92)90137-9

(JBOM5)
A COMPARISON OF 3 THEORETICAL APPROACHES TO THE STUDY OF SIDE-CHAIN INTERACTIONS IN PROTEINS
MITCHELL_JBO, NANDI_CL, THORNTON_JM, PRICE_SL, SINGH_J, SNAREY_M
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, Vol.89, No.15, pp.2619-2630
doi: 10.1039/FT9938902619
      
(JBOM6)
PROTEIN STRUCTURES AND COMPLEXES - WHAT THEY REVEAL ABOUT THE INTERACTIONS THAT STABILIZE THEM
THORNTON_JM, MACARTHUR_MW, MCDONALD_IK, JONES_DT, MITCHELL_JBO, NANDI_CL, PRICE_SL, ZVELEBIL_MJJM
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A- PHYSICAL SCIENCES AND ENGINEERING, 1993, Vol.345, No.1674, pp.113-129

(JBOM7)
TI: GAUSSIAN MULTIPOLES IN PRACTICE - ELECTROSTATIC ENERGIES FOR 
    INTERMOLECULAR POTENTIALS
AU: WHEATLEY_RJ, MITCHELL_JBO
JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, Vol.15, No.11, pp.1187-1198
      
(JBOM8)
AMINO AROMATIC INTERACTIONS
MITCHELL_JBO, NANDI_CL, ALI_S, MCDONALD_JK, THORNTON_JM, PRICE_SL, SINGH_J
NATURE, 1993, Vol.366, No.6454, p.413
doi: 10.1038/366413a0

(JBOM9)
TI: AMINO/AROMATIC INTERACTIONS IN PROTEINS - IS THE EVIDENCE STACKED AGAINST HYDROGEN-BONDING
AU: MITCHELL_JBO, NANDI_CL, MCDONALD_IK, THORNTON_JM, PRICE_SL
JN: JOURNAL OF MOLECULAR BIOLOGY, 1994, Vol.239, No.2, pp.315-331
doi: 10.1006/jmbi.1994.1370

(JBOM11)
TI: PROTEIN RECOGNITION OF ADENYLATE - AN EXAMPLE OF A FUZZY RECOGNITION TEMPLATE
AU: MOODIE_SL, MITCHELL_JBO, THORNTON_JM
JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.263, No.3, pp.486-500
doi: 10.1006/jmbi.1996.0591

(JBOM12)
TI: MULTIPOLE-BASED CALCULATION OF THE POLARIZATION ENERGY
AU: MITCHELL_JBO
JN: THEORETICA CHIMICA ACTA, 1996, Vol.94, No.5, pp.287-295
doi: 10.1007/BF00213713

(JBOM13)
TI: MULTIPLE SOLUTION CONFORMATIONS OF THE INTEGRIN-BINDING CYCLIC PENTAPEPTIDE CYCLO-[SER-D-LEU-ASP-VAL-PRO]: ANALYSIS OF THE (PHI,PSI) SPACE AVAILABLE TO CYCLIC PENTAPEPTIDES
AU: VILES_JH, MITCHELL_JBO, GOUGH_SL, DOYLE_PM, HARRIS_CJ, SADLER_PJ, THORNTON_JM
JN: EUROPEAN JOURNAL OF BIOCHEMISTRY, 1996, Vol.242, pp.352-362
doi: 10.1111/j.1432-1033.1996.0352r.x

(JBOM14)
Non-randomness in side-chain packing: The distribution of interplanar angles
Mitchell_JBO, Laskowski_RA, Thornton_JM
PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.3, pp.370-380

(JBOM15)
TI: Design, synthesis and structure of a zinc finger with an artificial beta-turn
AU: Viles_JH, Patel_SU, Mitchell_JBO, Moody_CM, Justice_DE, Uppenbrink_J, Doyle_PM, Harris_CJ, Sadler_PJ, Thornton_JM
JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.279, No.4, pp.973-986
doi: 10.1006/jmbi.1998.1764

(JBOM16)
Protein Folds and Functions
Martin_ACR, Orengo_CA, Hutchinson_EG, Jones_S, Karmirantzou_M, Laskowski_RA, Mitchell_JBO, Taroni_C, Thornton_JM
Structure, 1998, Vol.6, pp.875-884
doi: 10.1016/S0969-2126(98)00089-6

R Abagyan, AK Mazur
Conformational energy derivatives for polypeptides with flexible proline rings
Computers and Chemistry, 14, 169-175 (1990)

Raymond J. Abraham, Lee Griffiths, Philip Loftus 
Approaches to charge calculations in molecular mechanics
Journal of Computational Chemistry, 3, 407-416 (1982)
doi: 10.1002/jcc.540030316

Raymond J. Abraham, Brian Hudson
Charge calculations in molecular mechanics. III: Amino acids and peptides
Journal of Computational Chemistry, 6, 173-181 (1985)
doi: 10.1002/jcc.540060304

WH Adams
Perturbation Theory of Intermolecular Interactions: What is the problem, are there solutions?
Int J Quantum Chem: Quantum Chem Symp, 24, 531-547 (1990)
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R Affleck, C A Haynes, and D S Clark 
Solvent dielectric effects on protein dynamics
PNAS, 89, 5167-5170 (1992)

T.ALBER,S.DAO-PIN,K.WILSON,J.A.WOZNIAK,S.P.COOK,B.W.MATTHEWS 
CONTRIBUTIONS OF HYDROGN BONDS OF THR 157 TO THE THERMODYNAMIC STABILITY OF PHAGE T4 LYSOZYME                 
NATURE 330 41 1987 

ALBER T, SUN DP, WILSON K, WOZNIAK JA, COOK SP, MATTHEWS BW
CONTRIBUTIONS OF HYDROGEN-BONDS OF THR-157 TO THE THERMODYNAMIC STABILITY OF PHAGE-T4 LYSOZYME
NATURE 330 (6143): 41-46 NOV 5 1987

(AAl1)
 Alex A, Clark T
  MO-studies of enzyme reaction mechanisms. I. Model Molecular orbital study
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F. H. Allen, S. Bellard, M. D. Brice, B. A. Cartwright, A. Doubleday, H. Higgs, T. Hummelink, B. G. Hummelink-Peters, O. Kennard, W. D. S. Motherwell, J. R. Rodgers and D. G. Watson
The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
Acta Cryst  B35, 2331-2339 (1979)
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ALMLOF J, FAEGRI K, KORSELL K
PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
JOURNAL OF COMPUTATIONAL CHEMISTRY 3 (3): 385-399 1982

AOKI K, NAGANO K, IITAKA Y
CRYSTAL STRUCTURE OF L-ARGININE PHOSPHATE MONOHYDRATE
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY B 27 (JAN15): 11- 1971

ARMSTRONG KM, FAIRMAN R, BALDWIN RL
THE (I, I+4) PHE-HIS INTERACTION STUDIED IN AN ALANINE-BASED ALPHA-HELIX
JOURNAL OF MOLECULAR BIOLOGY 230 (1): 284-291 MAR 5 1993

Arnott S, Wonacott AJ.
Atomic co-ordinates for an alpha-helix: refinement of the crystal structure of alpha-poly-l-alanine
J Mol Biol. 21, 371-383 (1966)

AZIZ RA, SLAMAN MJ, KOIDE A, ALLNATT AR, MEATH WJ
EXCHANGE COULOMB POTENTIAL-ENERGY CURVES FOR HE-HE, AND RELATED PHYSICAL-PROPERTIES
MOLECULAR PHYSICS 77 (2): 321-337 OCT 10 1992

AZIZ RA, SLAMAN MJ
THE ARGON AND KRYPTON INTERATOMIC POTENTIALS REVISITED
MOLECULAR PHYSICS 58 (4): 679-697 JUL 1986

BAKER EN, HUBBARD RE
HYDROGEN-BONDING IN GLOBULAR-PROTEINS
PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY 44 (2): 97-179 1984

BARFORD D, HU SH, JOHNSON LN 
STRUCTURAL MECHANISM FOR GLYCOGEN-PHOSPHORYLASE CONTROL BY PHOSPHORYLATION AND AMP 
JOURNAL OF MOLECULAR BIOLOGY 218 (1): 233-260 MAR 5 1991 

BELLIDO MN, RULLMANN JAC
ATOMIC CHARGE MODELS FOR POLYPEPTIDES DERIVED FROM ABINITIO CALCULATIONS
JOURNAL OF COMPUTATIONAL CHEMISTRY 10 (4): 479-487 JUN 1989

BERKOVITCHYELLIN Z, LEISEROWITZ L
THE ROLE OF COULOMB FORCES IN THE CRYSTAL PACKING OF AMIDES - A STUDY BASED ON EXPERIMENTAL ELECTRON-DENSITIES
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 102 (26): 7677-7690 1980

BERNSTEIN FC, KOETZLE TF, WILLIAMS GJB, MEYER EF, BRICE MD, RODGERS JR, KENNARD O, SHIMANOUCHI T, TASUMI M
PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES
JOURNAL OF MOLECULAR BIOLOGY 112 (3): 535-542 1977

BOVY PR, GETMAN DP, MATSOUKAS JM, MOORE GJ
INFLUENCE OF POLYFLUORINATION OF THE PHENYLALANINE RING OF ANGIOTENSIN-II ON CONFORMATION AND BIOLOGICAL-ACTIVITY
BIOCHIMICA ET BIOPHYSICA ACTA 1079 (1): 23-28 AUG 9 1991

BOYS SF, BERNARDI F
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
MOLECULAR PHYSICS 19 (4): 553-& 1970

BRICK P, BHAT TN, BLOW DM 
STRUCTURE OF TYROSYL TRANSFER-RNA SYNTHETASE REFINED AT 2.3-A RESOLUTION - INTERACTION OF THE ENZYME WITH THE TYROSYL ADENYLATE INTERMEDIATE 
JOURNAL OF MOLECULAR BIOLOGY 208 (1): 83-98 JUL 5 1989

BROOKS BR, BRUCCOLERI RE, OLAFSON BD, STATES DJ, SWAMINATHAN S, KARPLUS M
CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
JOURNAL OF COMPUTATIONAL CHEMISTRY 4 (2): 187-217 1983

BUCKINGHAM AD, FOWLER PW
A MODEL FOR THE GEOMETRIES OF VANDERWAALS COMPLEXES
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 63 (7): 2018-2025 1985

BUCKINGHAM AD, FOWLER PW, HUTSON JM
THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES
CHEMICAL REVIEWS 88 (6): 963-988 SEP-OCT 1988

BURLEY SK, PETSKO GA
AMINO-AROMATIC INTERACTIONS IN PROTEINS
FEBS LETTERS 203 (2): 139-143 JUL 28 1986

CHAKRABARTI P, SAMANTA U 
CH/PI INTERACTION IN THE PACKING OF THE ADENINE RING IN PROTEIN STRUCTURES 
JOURNAL OF MOLECULAR BIOLOGY 251 (1): 9-14 AUG 4 1995

CHAKRABARTI P 
ANION-BINDING SITES IN PROTEIN STRUCTURES 
JOURNAL OF MOLECULAR BIOLOGY 234 (2): 463-482 NOV 20 1993 

CHAMBERS JL, STROUD RM
ACCURACY OF REFINED PROTEIN STRUCTURES - COMPARISON OF 2 INDEPENDENTLY REFINED MODELS OF BOVINE TRYPSIN
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 35 (AUG): 1861-1874 1979

CHENEY J, CHENEY BV, RICHARDS WG
CALCULATION OF NH ... PI-HYDROGEN BOND-ENERGIES IN BASIC PANCREATIC TRYPSIN-INHIBITOR
BIOCHIMICA ET BIOPHYSICA ACTA 954 (1): 137-139 APR 28 1988

Chou KC, Pottle M, Nemethy G, Ueda Y, Scheraga HA
Structure of beta-sheets. Origin of the right-handed twist and of the increased stability of antiparallel over parallel sheets
J Mol Biol, 162, 89-112 (1982)

P Cieplak, UC Singh & PA Kollman
Application of the quantum mechanics and free energy perturbation methods to study molecular processes
Int J Quantum Chem: Quantum Biol Symp, 14, 65-74 (1987)
doi: 10.1002/qua.560320811

E Clementi, G Corongiu, J Detrich, S Chin & L Domingo
Parallelism in computational chemistry: hydrogen bond study in DNA base pair as an example
Int J Quantum Chem: Quantum Chem Symp, 18, 601-618 (1984)
doi: 10.1002/qua.560260854

(SLP24)
TI: ROLE OF ELECTROSTATIC INTERACTIONS IN DETERMINING THE CRYSTAL-
    STRUCTURES OF POLAR ORGANIC-MOLECULES - A DISTRIBUTED MULTIPOLE STUDY
AU: COOMBES_DS, PRICE_SL, WILLOCK_DJ, LESLIE_M
JN: JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, No.18, pp.7352-7360

COOPER DL, STUTCHBURY NCJ
DISTRIBUTED MULTIPOLE ANALYSIS FROM CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE STRUCTURE OF HF COMPLEXES
CHEMICAL PHYSICS LETTERS 120 (2): 167-172 1985

COPLEY RR, BARTON GJ 
A STRUCTURAL-ANALYSIS OF PHOSPHATE AND SULFATE BINDING-SITES IN PROTEINS - ESTIMATION OF PROPENSITIES FOR BINDING AND CONSERVATION OF PHOSPHATE-BINDING SITES 
JOURNAL OF MOLECULAR BIOLOGY 242 (4): 321-329 SEP 30 1994

COX SR, HSU LY, WILLIAMS DE
NONBONDED POTENTIAL FUNCTION MODELS FOR CRYSTALLINE OXOHYDROCARBONS
ACTA CRYSTALLOGRAPHICA SECTION A 37 (MAY): 293-301 1981

CYBULSKI SM, SCHEINER S
COMPARISON OF MOROKUMA AND PERTURBATION-THEORY APPROACHES TO DECOMPOSITION OF INTERACTION ENERGY - (NH4)+ ... NH3
CHEMICAL PHYSICS LETTERS 166 (1): 57-64 FEB 9 1990

ON DECOMPOSITION OF 2ND-ORDER MOLLER-PLESSET SUPERMOLECULAR INTERACTION ENERGY AND BASIS SET EFFECTS
CYBULSKI SM, CHALASINSKI G, MOSZYNSKI R
JOURNAL OF CHEMICAL PHYSICS 92 (7): 4357-4363 APR 1 1990

REFINEMENT OF GLUCOSE-ISOMERASE FROM STREPTOMYCES-ALBUS AT 1.65-A WITH DATA FROM AN IMAGING PLATE
DAUTER Z, TERRY H, WITZEL H, WILSON KS
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 46: 833-841 Part 6 DEC 1 1990

SALT OR ION BRIDGES IN BIOLOGICAL-SYSTEMS - A STUDY EMPLOYING QUANTUM AND MOLECULAR MECHANICS
DEERFIELD DW, NICHOLAS HB, HISKEY RG, PEDERSEN LG
PROTEINS-STRUCTURE FUNCTION AND GENETICS 6 (2): 168-192 1989

THE PHOTOSYNTHETIC REACTION CENTER FROM THE PURPLE BACTERIUM RHODOPSEUDOMONAS-VIRIDIS
DEISENHOFER J, MICHEL H
SCIENCE 245 (4925): 1463-1473 SEP 29 1989

MOLECULAR-ORBITAL THEORY OF HYDROGEN-BOND .12. AMIDE HYDROGEN-BONDING IN FORMAMIDE-WATER AND FORMAMIDE-FORMALDEHYDE SYSTEMS
DELBENE JE
JOURNAL OF CHEMICAL PHYSICS 62 (5): 1961-1970 1975

Janet E. Del Bene
Molecular orbital theory of the hydrogen bond: XXXII. The effect of H+ and Li+ association on the A-T and G-C pairs
J. Molec. Struct. (Theochem) 124, 201-212 (1985)
doi: 10.1016/0166-1280(85)80007-5

QUANTUM-MECHANICAL STUDY OF THE INTERACTION OF GLYOXAL WITH ARGININE
DEMOULIN D, ARMBRUSTER AM, PULLMAN B
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 16 (3): 631-639 1979

XC AND HFD-B POTENTIAL-ENERGY CURVES FOR XE-XE AND RELATED PHYSICAL-PROPERTIES
DHAM AK, MEATH WJ, ALLNATT AR, AZIZ RA, SLAMAN MJ
CHEMICAL PHYSICS 142 (2): 173-189 APR 1 1990

3-DIMENSIONAL STRUCTURE OF THE COMPLEX BETWEEN THE MITOCHONDRIAL MATRIX ADENYLATE KINASE AND ITS SUBSTRATE AMP 
DIEDERICHS K, SCHULZ GE 
BIOCHEMISTRY 29 (35): 8138-8144 SEP 4 1990

(JPDi1)
  Dijkman JP, van Duijnen PT, 
   Papain in aqueous solution and the role of Asp-158 in the mechanism:
   an ab initio SCF + DRF + BEM study
   Int Journal Quantum Chemistry, Quantum Biology Symposium 18, 49-59 (1991)

Cation-pi interactions in chemistry and biology: A new view of benzene, Phe, Tyr, and Trp 
Dougherty DA 
SCIENCE 271 (5246): 163-168 JAN 12 1996 

MULTIPOLE EXPANSION OF MOLECULAR CHARGE-DISTRIBUTION
DOVESI R, PISANI C, RICCA F, ROETTI C
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II 70 (8): 1381-1388 1974

DO DENATURANTS INTERACT WITH AROMATIC-HYDROCARBONS IN WATER
DUFFY EM, KOWALCZYK PJ, JORGENSEN WL
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 115 (20): 9271-9275 OCT 6 1993

DESIGN AND SYNTHESIS OF NEW ENZYMES BASED ON THE LACTATE-DEHYDROGENASE FRAMEWORK 
DUNN CR, WILKS HM, HALSALL DJ, ATKINSON T, CLARKE AR, MUIRHEAD H, HOLBROOK JJ 
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES B-BIOLOGICAL SCIENCES 332 (1263): 177-& MAY 29 1991 

INTERMOLECULAR ELECTRICAL INTERACTION - A KEY INGREDIENT IN HYDROGEN-BONDING
DYKSTRA CE
ACCOUNTS OF CHEMICAL RESEARCH 21 (10): 355-361 OCT 1988

SCF DEFORMATION DENSITIES AND ELECTROSTATIC POTENTIALS OF PURINES AND PYRIMIDINES
EISENSTEIN M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 33 (2): 127-158 FEB 1988

3-DIMENSIONAL STRUCTURE OF HUMAN BASIC FIBROBLAST GROWTH-FACTOR
ERIKSSON AE, COUSENS LS, WEAVER LH, MATTHEWS BW
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 88 (8): 3441-3445 APR 1991

A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES
FAERMAN CH, PRICE SL
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 112 (12): 4915-4926 JUN 6 1990

A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES
FAERMAN CH, PRICE SL
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 112 (12): 4915-4926 JUN 6 1990

EMPIRICAL INTERMOLECULAR POTENTIALS FOR ORGANIC-CRYSTALS - THE 6-EXP APPROXIMATION REVISITED 
FILIPPINI G, GAVEZZOTTI A 
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 49: 868-880 Part 5, OCT 1 1993 

CRYSTALLOGRAPHIC REFINEMENT OF BOVINE PRO-PHOSPHOLIPASE A2 AT 1.6A RESOLUTION
FINZEL BC, WEBER PC, OHLENDORF DH, SALEMME FR
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 47: 814-816 Part 5 OCT 1 1991

CRYSTAL-STRUCTURE OF YEAST CYTOCHROME-C PEROXIDASE REFINED AT 1.7-A RESOLUTION
FINZEL BC, POULOS TL, KRAUT J
JOURNAL OF BIOLOGICAL CHEMISTRY 259 (21): 3027-3036 1984

THE NADPH BINDING-SITE ON BEEF-LIVER CATALASE 
FITA I, ROSSMANN MG 
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 82 (6): 1604-1608 1985 

PLANAR STACKING INTERACTIONS OF ARGININE AND AROMATIC SIDE-CHAINS IN PROTEINS
FLOCCO MM, MOWBRAY SL
JOURNAL OF MOLECULAR BIOLOGY 235 (2): 709-717 JAN 14 1994

AMINO AROMATIC INTERACTION BETWEEN HISTIDINE-197 OF THE NEUROKININ-1 RECEPTOR AND CP-96345
FONG TM, CASCIERI MA, YU H, BANSAL A, SWAIN C, STRADER CD
NATURE 362 (6418): 350-353 MAR 25 1993

CALCULATION OF THE MAGNITUDE AND ORIENTATION OF ELECTROSTATIC INTERACTIONS BETWEEN SMALL AROMATIC RINGS IN PEPTIDES AND PROTEINS - IMPLICATIONS FOR ANGIOTENSIN-II
FOWLER PW, MOORE GJ
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS 153 (3): 1296-1300 JUN 30 1988

(SLP25)
TI: Possible binding orientations of beta-lactams within Staphylococcus aureus PC1 beta-lactamase suggest factors involved in beta-lactamase resistance
AU: Frau_J, Price_SL
JN: THEORETICA CHIMICA ACTA, 1997, Vol.95, No.5-6, pp.151-163

CRYSTALLOGRAPHIC STRUCTURE OF THE NITROGENASE IRON PROTEIN FROM AZOTOBACTER-VINELANDII 
GEORGIADIS MM, KOMIYA H, CHAKRABARTI P, WOO D, KORNUC JJ, REES DC 
SCIENCE 257 (5077): 1653-1659 SEP 18 1992 

CONTROVERSIES - MODERN VALENCE BOND THEORY - WAS KEKULE RIGHT
GERRATT J
CHEMISTRY IN BRITAIN 23 (4): 327-& APR 1987

STRUCTURE OF NF-KAPPA-B P50 HOMODIMER BOUND TO A KAPPA-B SITE 
GHOSH G, VANDUYNE G, GHOSH S, SIGLER PB 
NATURE 373 (6512): 303-310 JAN 26 1995

A COMPUTATIONAL-PROCEDURE FOR DETERMINING ENERGETICALLY FAVORABLE BINDING-SITES ON BIOLOGICALLY IMPORTANT MACROMOLECULES
GOODFORD PJ
JOURNAL OF MEDICINAL CHEMISTRY 28 (7): 849-857 1985

THEORETICAL-STUDIES OF MOLECULAR-CONFORMATION - DERIVATION OF AN ADDITIVE PROCEDURE FOR THE COMPUTATION OF INTRAMOLECULAR INTERACTION ENERGIES - COMPARISON WITH ABINITIO SCF COMPUTATIONS
GRESH N, CLAVERIE P, PULLMAN A
THEORETICA CHIMICA ACTA 66 (1): 1-20 1984

THE BASIS SET SUPERPOSITION ERROR IN CORRELATED ELECTRONIC-STRUCTURE CALCULATIONS
GUTOWSKI M, VANLENTHE JH, VERBEEK J, VANDUIJNEVELDT FB, CHALASINSKI G
CHEMICAL PHYSICS LETTERS 124 (4): 370-375 FEB 28 1986

ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS .1. DERIVATION OF A CONSISTENT FORCE-FIELD INCLUDING HYDROGEN-BOND FROM AMIDE CRYSTALS
HAGLER AT, HULER E, LIFSON S
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 96 (17): 5319-5327 1974

A Hantzsch
Uber die Isomerie-Gleichgewichte des Acetessigesters und die sogen. Isorrhopesis seiner Salze
Chemische Berichte 43 3049 (1910)

ROLE OF ARG115 IN THE CATALYTIC ACTION OF HUMAN LYSOZYME - X-RAY STRUCTURE OF HIS115 AND GLU115 MUTANTS
HARATA K, MURAKI M, JIGAMI Y
JOURNAL OF MOLECULAR BIOLOGY 233 (3): 524-535 OCT 5 1993

MATRIX-ELEMENTS BETWEEN DETERMINANTAL WAVEFUNCTIONS OF NON-ORTHOGONAL ORBITALS
HAYES IC, STONE AJ
MOLECULAR PHYSICS 53 (1): 69-82 1984

AN INTERMOLECULAR PERTURBATION-THEORY FOR THE REGION OF MODERATE OVERLAP
HAYES IC, STONE AJ
MOLECULAR PHYSICS 53 (1): 83-105 1984

INTERMOLECULAR PERTURBATION-THEORY APPLICATIONS TO HEBE, ARHF, ARHCL AND NEH2
HAYES IC, HURST GJB, STONE AJ
MOLECULAR PHYSICS 53 (1): 107-127 1984

Jan Hermans
Experimental Free Energy and Enthalpy of Formation of the Alpha Helix
J Phys Chem 70, 510-515 (1966)

A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS
HERMANS J, BERENDSEN HJC, VANGUNSTEREN WF, POSTMA JPM
BIOPOLYMERS 23 (8): 1513-1518 1984

Bonded-Atom Fragments for Describing Molecular Charge Densities 
Hirshfeld FH
Theoretica Chimica Acta 44, 129-138 (1977) 
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REFINED STRUCTURE OF CYTOCHROME-C3 AT 1.8 A RESOLUTION
HIGUCHI Y, KUSUNOKI M, MATSUURA Y, YASUOKA N, KAKUDO M
JOURNAL OF MOLECULAR BIOLOGY 172 (1): 109-139 1984

3-DIMENSIONAL STRUCTURE OF POLIOVIRUS AT 2.9 A RESOLUTION
HOGLE JM, CHOW M, FILMAN DJ
SCIENCE 229 (4720): 1358-1365 1985

SLOW-BINDING AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFFERENT MODES OF BINDING - CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGS
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ROTATIONAL SPECTRUM OF A WEAKLY BOUND DIMER OF FORMALDEHYDE AND ACETYLENE - IDENTIFICATION AND CHARACTERIZATION OF A BRIDGED PLANAR FORM INVOLVING 2 NONLINEAR HYDROGEN-BONDS
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NEW ENERGY DECOMPOSITION SCHEME FOR MOLECULAR-INTERACTIONS WITHIN HARTREE-FOCK APPROXIMATION
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SATISFYING HYDROGEN-BONDING POTENTIAL IN PROTEINS 
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EFFICIENT MULTIPOLE EXPANSION - CHOICE OF ORDER AND DENSITY PARTITIONING TECHNIQUES
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MICROWAVE SPECTROSCOPIC INVESTIGATIONS OF HYDROGEN-BONDED DIMERS AND THE DIRECTIONAL CHARACTER OF HYDROGEN-BONDS 
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ENERGY PARAMETERS IN POLYPEPTIDES .7. GEOMETRIC PARAMETERS, PARTIAL ATOMIC CHARGES, NONBONDED INTERACTIONS, HYDROGEN-BOND INTERACTIONS, AND INTRINSIC TORSIONAL POTENTIALS FOR NATURALLY OCCURRING AMINO-ACIDS
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STRUCTURE, MULTIPLE SITE BINDING, AND SEGMENTAL ACCOMMODATION IN THYMIDYLATE SYNTHASE ON BINDING DUMP AND AN ANTIFOLATE
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A STUDY INTO THE EFFECTS OF PROTEIN-BINDING ON NUCLEOTIDE CONFORMATION 
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DIRECTIONAL HYDROGEN-BONDING TO SP2-HYBRIDIZED AND SP3-HYBRIDIZED OXYGEN-ATOMS AND ITS RELEVANCE TO LIGAND MACROMOLECULE INTERACTIONS
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ENZYMIC DYNAMICS AND MOLECULAR-ORBITAL STUDY ON ROLES OF ARGININES IN CARBOXYPEPTIDASE-A, A SLIDING MECHANISM
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SIMPLE RELIABLE APPROXIMATION FOR ISOTROPIC INTER-MOLECULAR FORCES - CRITICAL TEST USING H-H(EPSILON-3+U)-EPSILON-3 AS A MODEL
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RELIABLE SEMIEMPIRICAL APPROACH FOR EVALUATING THE ISOTROPIC INTER-MOLECULAR FORCES BETWEEN CLOSED-SHELL SYSTEMS - APPLICATION TO THE HE-HE, NE-NE, AR-AR, KR-KR AND H2-H2 INTERACTIONS
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THE ELECTRON-DENSITY OF THE HYDROGEN-BOND 
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PROTEIN SUPERFAMILIES AND DOMAIN SUPERFOLDS 
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THE ROLE OF AROMATIC RINGS AS HYDROGEN-BOND ACCEPTORS IN MOLECULAR RECOGNITION
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A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF SOME AROMATIC-HYDROCARBONS
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THE STRUCTURE OF THE HOMONUCLEAR DIATOMIC SOLIDS REVISITED - A DISTORTED ATOM APPROACH TO THE INTERMOLECULAR POTENTIAL
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THE EFFECT OF BASIS SET AND ELECTRON CORRELATION ON THE PREDICTED ELECTROSTATIC INTERACTIONS OF PEPTIDES
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 114 (21): 8268-8276 OCT 7 1992

AN ABINITIO DISTRIBUTED MULTIPOLE STUDY OF THE ELECTROSTATIC POTENTIAL AROUND AN UNDECAPEPTIDE CYCLOSPORINE DERIVATIVE AND A COMPARISON WITH POINT-CHARGE ELECTROSTATIC MODELS
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JOURNAL OF COMPUTATIONAL CHEMISTRY 10 (4): 552-567 JUN 1989

A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF THE AZABENZENE MOLECULES
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CHEMICAL PHYSICS LETTERS 98 (5): 419-423 1983

THE ELECTROSTATIC INTERACTIONS IN VANDERWAALS COMPLEXES INVOLVING AROMATIC-MOLECULES
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ELECTROSTATIC MODELS FOR POLYPEPTIDES - CAN WE ASSUME TRANSFERABILITY
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JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 88 (13): 1755-1763 JUL 7 1992

EXPLICIT FORMULAS FOR THE ELECTROSTATIC ENERGY, FORCES AND TORQUES BETWEEN A PAIR OF MOLECULES OF ARBITRARY SYMMETRY
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MOLECULAR PHYSICS 52 (4): 987-1001 1984

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A FINITE EXPANSION METHOD FOR THE CALCULATION AND INTERPRETATION OF MOLECULAR ELECTROSTATIC POTENTIALS
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REFINED CRYSTAL-STRUCTURE OF CARBOXYPEPTIDASE-A AT 1.54 A RESOLUTION
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JOURNAL OF MOLECULAR BIOLOGY 168 (2): 367-387 1983

CRYSTALLOGRAPHIC REFINEMENT AND ATOMIC MODELS OF 2 DIFFERENT FORMS OF CITRATE SYNTHASE AT 2.7-A AND 1.7-A RESOLUTION
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JOURNAL OF MOLECULAR BIOLOGY 158 (1): 111-152 1982

STEREOCHEMISTRY OF NUCLEIC ACIDS AND POLYNUCLEOTIDES .3. ELECTRONIC CHARGE DISTRIBUTION 
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INTERPRETATION OF PROTEIN STRUCTURES - TOTAL VOLUME, GROUP VOLUME DISTRIBUTIONS AND PACKING DENSITY
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BETA-SHEET TOPOLOGY AND RELATEDNESS OF PROTEINS
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1.1.1 ELECTROSTATIC DESCRIPTION OF MOLECULAR-SYSTEMS
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ARGINYL RESIDUES - ANION RECOGNITION SITES IN ENZYMES
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HYDROGEN-BONDING IN THE BENZENE AMMONIA DIMER
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MODEL FOR THE SIMULATION OF AN AQUEOUS DIPEPTIDE SOLUTION
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Salemme FR, Weatherford DW
Conformational and geometrical properties of beta-sheets in proteins. I. Parallel beta-sheets
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Salemme FR, Weatherford DW
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AN ABINITIO STUDY OF INTERMOLECULAR HYDROGEN-BONDING BETWEEN SMALL PEPTIDE-FRAGMENTS
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 29 (5): 1241-1251 MAY 1986

ABINITIO CALCULATIONS OF GUANIDINIUM CARBOXYLATE INTERACTION
SAPSE AM, RUSSELL CS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 26 (1): 91-99 1984

LOST HYDROGEN-BONDS AND BURIED SURFACE-AREA - RATIONALIZING STABILITY IN GLOBULAR-PROTEINS
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JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 89 (15): 2609-2617 AUG 7 1993

SYSTEMATIC STUDY OF BASIS SET SUPERPOSITION ERRORS IN THE CALCULATED INTERACTION ENERGY OF 2 HF MOLECULES
SCHWENKE DW, TRUHLAR DG
JOURNAL OF CHEMICAL PHYSICS 82 (5): 2418-2426 1985

CRYSTAL-STRUCTURE OF THE COMPLEX OF PHOSPHOFRUCTOKINASE FROM ESCHERICHIA-COLI WITH ITS REACTION-PRODUCTS
SHIRAKIHARA Y, EVANS PR
JOURNAL OF MOLECULAR BIOLOGY 204 (4): 973-994 DEC 20 1988

SIRIUS - AN AUTOMATED-METHOD FOR THE ANALYSIS OF THE PREFERRED PACKING ARRANGEMENTS BETWEEN PROTEIN GROUPS
SINGH J, THORNTON JM
JOURNAL OF MOLECULAR BIOLOGY 211 (3): 595-615 FEB 5 1990

A NOVEL METHOD FOR THE MODELING OF PEPTIDE LIGANDS TO THEIR RECEPTORS
SINGH J, SALDANHA J, THORNTON JM
PROTEIN ENGINEERING 4 (3): 251-261 FEB 1991

THE INTERACTION BETWEEN PHENYLALANINE RINGS IN PROTEINS
SINGH J, THORNTON JM
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THE GEOMETRIES OF INTERACTING ARGININE-CARBOXYLS IN PROTEINS
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THERMODYNAMICS OF AMIDE HYDROGEN-BOND FORMATION IN POLAR AND APOLAR SOLVENTS
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CUMULATIVE ATOMIC MULTIPOLE REPRESENTATION OF THE MOLECULAR CHARGE-DISTRIBUTION AND ITS BASIS SET DEPENDENCE
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CORRELATED MOLECULAR AND CUMULATIVE ATOMIC MULTIPOLE MOMENTS
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JOURNAL OF CHEMICAL PHYSICS 87 (1): 526-534 JUL 1 1987

A SIMPLE QUANTITATIVE MODEL OF HYDROGEN-BONDING
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JOURNAL OF CHEMICAL PHYSICS 85 (11): 6587-6601 DEC 1 1986

CRYSTAL-STRUCTURE OF UNCLEAVED OVALBUMIN AT 1.95 A RESOLUTION
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JOURNAL OF MOLECULAR BIOLOGY 221 (3): 941-959 OCT 5 1991

STRUCTURAL CONSEQUENCES OF EFFECTOR BINDING TO THE T-STATE OF ASPARTATE CARBAMOYLTRANSFERASE - CRYSTAL-STRUCTURES OF THE UNLIGATED AND ATP-COMPLEXED AND CTP-COMPLEXED ENZYMES AT 2.6-A RESOLUTION 
STEVENS RC, GOUAUX JE, LIPSCOMB WN 
BIOCHEMISTRY 29 (33): 7691-7701 AUG 21 1990 

DISTRIBUTED MULTIPOLE ANALYSIS, OR HOW TO DESCRIBE A MOLECULAR CHARGE-DISTRIBUTION
STONE AJ
CHEMICAL PHYSICS LETTERS 83 (2): 233-239 1981

COMPUTATION OF CHARGE-TRANSFER ENERGIES BY PERTURBATION-THEORY 
STONE AJ 
CHEMICAL PHYSICS LETTERS 211 (1): 101-109 AUG 6 1993 

LOCAL AND NON-LOCAL DISPERSION MODELS
STONE AJ, TONG CS
CHEMICAL PHYSICS 137 (1-3): 121-135 OCT 15 1989

THE INDUCTION ENERGY OF AN ASSEMBLY OF POLARIZABLE MOLECULES
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CHEMICAL PHYSICS LETTERS 155 (1): 102-110 FEB 17 1989

ASSESSMENT OF MULTIPOLAR APPROXIMATIONS TO THE INDUCTION ENERGY
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CHEMICAL PHYSICS LETTERS 155 (1): 111-118 FEB 17 1989

DISTRIBUTED MULTIPOLE ANALYSIS - METHODS AND APPLICATIONS
STONE AJ, ALDERTON M
MOLECULAR PHYSICS 56 (5): 1047-1064 DEC 10 1985

SOME NEW IDEAS IN THE THEORY OF INTERMOLECULAR FORCES - ANISOTROPIC ATOM ATOM POTENTIALS
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JOURNAL OF PHYSICAL CHEMISTRY 92 (12): 3325-3335 JUN 16 1988

LF Sukhodub & IK Yanson
Mass spectrometric studies of binding energies for nitrogen bases of nucleic acids in vacuo
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A FRAMEWORK FOR THE DNA-PROTEIN RECOGNITION CODE OF THE PROBE HELIX IN TRANSCRIPTION FACTORS - THE CHEMICAL AND STEREOCHEMICAL RULES 
SUZUKI M 
STRUCTURE 2 (4): 317-326 APR 15 1994 

BENZENE FORMS HYDROGEN-BONDS WITH WATER
SUZUKI S, GREEN PG, BUMGARNER RE, DASGUPTA S, GODDARD WA, BLAKE GA
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POTENTIAL-ENERGY SURFACE FOR DISPERSION INTERACTION IN (H2O)2 AND (HF)2
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JOURNAL OF PHYSICAL CHEMISTRY 94 (5): 1781-1788 MAR 8 1990

HYDROGEN-BOND GEOMETRY IN ORGANIC-CRYSTALS 
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ACCOUNTS OF CHEMICAL RESEARCH 17 (9) 320-326 (1984) 

CRYSTALLOGRAPHIC EVIDENCE FOR THE EXISTENCE OF C-H...O, C-H...N, AND C-H...C1 HYDROGEN-BONDS
TAYLOR R, KENNARD O
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 104 (19): 5063-5070 1982

THE GEOMETRY OF THE N-H ... O=C HYDROGEN-BOND .3. HYDROGEN-BOND DISTANCES AND ANGLES 
TAYLOR, R; KENNARD, O; VERSICHEL, W
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 40 (JUN) 280-288 (1984) 

GEOMETRY OF THE N-H...O=C HYDROGEN-BOND .1. LONE-PAIR DIRECTIONALITY
TAYLOR R, KENNARD O, VERSICHEL W
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 105 (18): 5761-5766 1983

PROTEIN-STRUCTURE ALIGNMENT
TAYLOR WR, ORENGO CA
JOURNAL OF MOLECULAR BIOLOGY 208 (1): 1-22 JUL 5 1989

ELECTRONIC DISTRIBUTIONS WITHIN PROTEIN PHENYLALANINE AROMATIC RINGS ARE REFLECTED BY THE 3-DIMENSIONAL OXYGEN ATOM ENVIRONMENTS
THOMAS KA, SMITH GM, THOMAS TB, FELDMANN RJ
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES 79 (16): 4843-4847 1982

PROTEIN MOTIFS AND DATA-BASE SEARCHING
THORNTON JM, GARDNER SP
TRENDS IN BIOCHEMICAL SCIENCES 14 (7): 300-304 JUL 1989

ORIGIN OF HYDROGEN-BONDING - ENERGY DECOMPOSITION STUDY
UMEYAMA H, MOROKUMA K
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 99 (5): 1316-1332 1977

LONE-PAIR DIRECTIONALITY IN HYDROGEN-BOND POTENTIAL FUNCTIONS FOR MOLECULAR MECHANICS CALCULATIONS - THE INHIBITION OF HUMAN CARBONIC ANHYDRASE-II BY SULFONAMIDES
VEDANI A, DUNITZ JD
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 107 (25): 7653-7658 1985

THE EXACT MULTICENTER MULTIPOLAR PART OF A MOLECULAR CHARGE-DISTRIBUTION AND ITS SIMPLIFIED REPRESENTATIONS
VIGNEMAEDER F, CLAVERIE P
JOURNAL OF CHEMICAL PHYSICS 88 (8): 4934-4948 APR 15 1988

SUGAR AND SIGNAL-TRANSDUCER BINDING-SITES OF THE ESCHERICHIA-COLI GALACTOSE CHEMORECEPTOR PROTEIN
VYAS NK, VYAS MN, QUIOCHO FA
SCIENCE 242 (4883): 1290-1295 DEC 2 1988

CRYSTAL-STRUCTURE OF THE PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 OF V-SRC COMPLEXED WITH TYROSINE-PHOSPHORYLATED PEPTIDES
WAKSMAN G, KOMINOS D, ROBERTSON SC, PANT N, BALTIMORE D, BIRGE RB, COWBURN D, HANAFUSA H, MAYER BJ, OVERDUIN M, RESH MD, RIOS CB, SILVERMAN L, KURIYAN J
NATURE 358 (6388): 646-653 AUG 20 1992

SURVEY OF ATOMIC INTERACTIONS IN 21 PROTEINS
WARME PK, MORGAN RS
JOURNAL OF MOLECULAR BIOLOGY 118 (3): 273-287 1978

SURVEY OF AMINO-ACID SIDE-CHAIN INTERACTIONS IN 21 PROTEINS
WARME PK, MORGAN RS
JOURNAL OF MOLECULAR BIOLOGY 118 (3): 289-304 1978

SEQUENCE AND STRUCTURE OF YEAST PHOSPHOGLYCERATE KINASE 
WATSON HC, WALKER NPC, SHAW PJ, BRYANT TN, WENDELL PL, FOTHERGILL LA, PERKINS RE, CONROY SC, DOBSON MJ, TUITE MF, KINGSMAN AJ, KINGSMAN SM 
EMBO JOURNAL 1 (12): 1635-1640 1982

STRUCTURE OF A COMPLEX OF CATABOLITE GENE ACTIVATOR PROTEIN AND CYCLIC-AMP REFINED AT 2.5 A RESOLUTION 
WEBER IT, STEITZ TA 
JOURNAL OF MOLECULAR BIOLOGY 198 (2): 311-326 NOV 20 1987 

A NEW FORCE-FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC-ACIDS AND PROTEINS
WEINER SJ, KOLLMAN PA, CASE DA, SINGH UC, GHIO C, ALAGONA G, PROFETA S, WEINER P
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 106 (3): 765-784 1984

A. Werner
Ueber Haupt- und Nebenvalenzen und die Constitution der Ammoniumverbindungen
Liebigs Ann 322, 261 (1902)

A. Werner
Die Ammoniumsalze als einfachste Metallammoniake
Ber, 36, 147 (1903)

GAUSSIAN MULTIPOLE FUNCTIONS FOR DESCRIBING MOLECULAR CHARGE-DISTRIBUTIONS
WHEATLEY RJ
MOLECULAR PHYSICS 79 (3): 597-610 JUN 20 1993

(RJW9)
TI: THE NONADDITIVE EXCHANGE ENERGIES OF H-3 AND HE-3
AU: WHEATLEY_RJ
JN: MOLECULAR PHYSICS, 1995, Vol.84, No.5, pp.899-910

(RJW10)
TI: FIRST-ORDER COULOMB INTERACTION ENERGIES FOR ATOMS AND DIATOMIC-MOLECULES
AU: WHEATLEY_RJ
JN: MOLECULAR PHYSICS, 1995, Vol.86, No.3, pp.443-465

A NEW DISTRIBUTED MULTIPOLE PROCEDURE FOR LINEAR-MOLECULES
WHEATLEY RJ
CHEMICAL PHYSICS LETTERS 208 (3-4): 159-166 JUN 11 1993

(RJW8)
TI: A SYSTEMATIC MODEL POTENTIAL FOR LI+-H2O
AU: WHEATLEY_RJ, HUTSON_JM
JN: MOLECULAR PHYSICS, 1995, Vol.84, No.5, pp.879-898

ON THE RELATIONSHIP BETWEEN 1ST-ORDER EXCHANGE AND COULOMB INTERACTION ENERGIES FOR CLOSED-SHELL ATOMS AND MOLECULES
WHEATLEY RJ, MEATH WJ
MOLECULAR PHYSICS 79 (2): 253-275 JUN 10 1993

A SYSTEMATIC INTERMOLECULAR POTENTIAL METHOD APPLIED TO CHLORINE
WHEATLEY RJ, PRICE SL
MOLECULAR PHYSICS 71 (6): 1381-1404 DEC 20 1990

AN OVERLAP MODEL FOR ESTIMATING THE ANISOTROPY OF REPULSION
WHEATLEY RJ, PRICE SL
MOLECULAR PHYSICS 69 (3): 507-533 FEB 20 1990

NONBONDED POTENTIALS FOR AZAHYDROCARBONS - THE IMPORTANCE OF THE COULOMBIC INTERACTION
WILLIAMS DE, COX SR
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 40 (AUG): 404-417 1984

AN UNLIKELY SUGAR SUBSTRATE SITE IN THE 1.65 ANGSTROM STRUCTURE OF THE HUMAN ALDOSE REDUCTASE HOLOENZYME IMPLICATED IN DIABETIC COMPLICATIONS 
WILSON DK, BOHREN KM, GABBAY KH, QUIOCHO FA 
SCIENCE 257 (5066): 81-84 JUL 3 1992

STRUCTURE OF PHOSPHATE-FREE RIBONUCLEASE-A REFINED AT 1.26 A
WLODAWER A, SVENSSON LA, SJOLIN L, GILLILAND GL
BIOCHEMISTRY 27 (8): 2705-2717 APR 19 1988

2.2-ANGSTROM REFINED CRYSTAL-STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN-KINASE COMPLEXED WITH MNATP AND A PEPTIDE INHIBITOR 
ZHENG JH, TRAFNY EA, KNIGHTON DR, XUONG NH, TAYLOR SS, TENEYCK LF, SOWADSKI JM 
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 49: 362-365 Part 3, MAY 1 1993

(TZ1)
      TI: APPROXIMATE DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN
          MOLECULAR ENERGETICS AND DYNAMICS
      AU: ZIEGLER_T
      JN: CHEMICAL REVIEWS, 1991, Vol.91, No.5, pp.651-667

T.J. Zielinski 
Uracil - 4-hydroxyuracil tautomerism revisited
J. Comp. Chem. 4, 345 (1983)

(9644)
Sali A, Shakhnovich E, Karplus M
How does a protein fold?
Nature, 369, 248-251 (1994)
doi: 10.1038/369248a0

(9648)
      TI: AROMATIC HYDROGEN-BOND IN SEQUENCE-SPECIFIC PROTEIN-DNA
          RECOGNITION
      AU: PARKINSON_G, GUNASEKERA_A, VOJTECHOVSKY_J, ZHANG_XP, KUNKEL_TA,
          BERMAN_H, EBRIGHT_RH
      JN: NATURE STRUCTURAL BIOLOGY, 1996, Vol.3, No.10, pp.837-841

(9653)
      TI: PROTEIN SECONDARY STRUCTURAL TYPES ARE DIFFERENTIALLY CODED ON
          MESSENGER-RNA
      AU: THANARAJ_TA, ARGOS_P
      JN: PROTEIN SCIENCE, 1996, Vol.5, No.10, pp.1973-1983

(9654)
HOW STRONG IS A PI-FACIAL HYDROGEN BOND? 
ADAMS H. ; HARRIS K. D. M. ; HEMBURY G. A. ; HUNTER C. A. ; LIVINGSTONE D. ; MCCABE J. F. 
Chemical Communications, 2531-2532 (1996)

(9655)
      TI: A TEST OF THE JIGSAW PUZZLE MODEL FOR PROTEIN-FOLDING BY
          MULTIPLE METHIONINE SUBSTITUTIONS WITHIN THE CORE OF T4
          LYSOZYME
      AU: GASSNER_NC, BAASE_WA, MATTHEWS_BW
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1996, Vol.93, No.22, pp.12155-12158

(9656)
      TI: CATION-PI INTERACTIONS IN AROMATICS OF BIOLOGICAL AND MEDICINAL
          INTEREST - ELECTROSTATIC POTENTIAL SURFACES AS A USEFUL
          QUALITATIVE GUIDE
      AU: MECOZZI_S, WEST_AP, DOUGHERTY_DA
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1996, Vol.93, No.20, pp.10566-10571

(9701)
      TI: EFFECTS OF MONOMER GEOMETRY AND BASIS-SET SATURATION ON COMPUTED 
          DEPTH OF WATER DIMER POTENTIAL
      AU: MAS_EM, SZALEWICZ_K
      JN: JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.104, No.19, pp.7606-7614

(9702)
      TI: DISSOCIATION-ENERGY OF THE BENZENE WATER VAN-DER-WAALS COMPLEX
      AU: CHENG_BM, GROVER_JR, WALTERS_EA
      JN: CHEMICAL PHYSICS LETTERS, 1995, Vol.232, No.4, pp.364-369

(9703)
      TI: BENZENE DIMER - A GOOD MODEL FOR PI-PI INTERACTIONS IN PROTEINS - A 
          COMPARISON BETWEEN THE BENZENE AND THE TOLUENE DIMERS IN THE CAS 
          PHASE AND IN AN AQUEOUS-SOLUTION
      AU: CHIPOT_C, JAFFE_R, MAIGRET_B, PEARLMAN_DA, KOLLMAN_PA
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118, No.45, 
          pp.11217-11224

(9705)
      TI: SOLUTION STRUCTURE OF A BIOLOGICALLY-ACTIVE CYCLIC LDV PEPTIDE ANALOG
          CONTAINING A TYPE II' BETA-TURN MIMETIC
      AU: DOYLE_PM, HARRIS_JC, MOODY_CM, SADLER_PJ, SIMS_M, THORNTON_JM, 
          UPPENBRINK_J, VILES_JH
      JN: INTERNATIONAL JOURNAL OF PEPTIDE AND PROTEIN RESEARCH, 1996, Vol.47, 
          No.6, pp.427-436

(9706)
      TI: TOWARDS MEETING THE PARACELSUS CHALLENGE - THE DESIGN, SYNTHESIS, AND
          CHARACTERIZATION OF PARACELSIN-43, AN ALPHA-HELICAL PROTEIN WITH OVER
          50-PERCENT SEQUENCE IDENTITY TO AN ALL-BETA PROTEIN
      AU: JONES_DT, MOODY_CM, UPPENBRINK_J, VILES_JH, DOYLE_PM, HARRIS_CJ, 
          PEARL_LH, SADLER_PJ, THORNTON_JM
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1996, Vol.24, No.4, pp.502-
          513

(9707)
      TI: From Levinthal to pathways to funnels
      AU: Dill_KA, Chan_HS
      JN: NATURE STRUCTURAL BIOLOGY, 1997, Vol.4, No.1, pp.10-i9

(9708)
      TI: Multiconformational NMR analysis of sandostatin (octreotide): 
          Equilibrium between beta-sheet and partially helical structures
      AU: Melacini_G, Zhu_Q, Goodman_M
      JN: BIOCHEMISTRY, 1997, Vol.36, No.6, pp.1233-1241

(9709)
      TI: PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .4. APPLICATION 
          TO THE DESIGN OF PEPTIDES
      AU: FRENKEL_D, CLARK_DE, LI_J, MURRAY_CW, ROBSON_B, WASZKOWYCZ_B, 
          WESTHEAD_DR
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1995, Vol.9, No.3, 
          pp.213-225

(9710)
      TI: PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .6. FLEXIBLE 
          FITTING IN THE DESIGN OF PEPTIDES
      AU: MURRAY_CW, CLARK_DE, BYRNE_DG
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1995, Vol.9, No.5, 
          pp.381-395

(9711)
      TI: THE COMPUTER-PROGRAM LUDI - A NEW METHOD FOR THE DENOVO DESIGN OF 
          ENZYME-INHIBITORS
      AU: BOHM_HJ
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, Vol.6, No.1, pp.61-
          78

(9712)
      TI: ON THE ELECTROSTATIC AND STERIC SIMILARITY OF LACTAM COMPOUNDS AND 
          THE NATURAL SUBSTRATE FOR BACTERIAL CELL-WALL BIOSYNTHESIS
      AU: FRAU_J, PRICE_SL
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1996, Vol.10, No.2, 
          pp.107-122
  
(9713)
      TI: Three-dimensional hydrogen-bond geometry and probability
          information from a crystal survey
      AU: Mills_JEJ, Dean_PM
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1996, Vol.10, No.6,
          pp.607-622

(9714)
      TI: The measurement of molecular diversity: A three-dimensional 
          approach
      AU: Chapman_D
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1996, Vol.10, No.6,
          pp.501-512

(9715)
      TI: STRUCTURE-GUIDED ANALYSIS REVEALS 9 SEQUENCE MOTIFS CONSERVED AMONG 
          DNA AMINO-METHYLTRANSFERASES, AND SUGGESTS A CATALYTIC MECHANISM FOR 
          THESE ENZYMES
      AU: MALONE_T, BLUMENTHAL_RM, CHENG_XD
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1995, Vol.253, No.4, pp.618-632

(9716)
      TI: STRUCTURE AND FUNCTION OF DNA METHYLTRANSFERASES
      AU: CHENG_XD
      JN: ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE, 1995, Vol.24,
          pp.293-318

(9717)
      TI: UNIVERSAL CATALYTIC DOMAIN-STRUCTURE OF ADOMET-DEPENDENT 
          METHYLTRANSFERASES
      AU: SCHLUCKEBIER_G, OGARA_M, SAENGER_W, CHENG_XD
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1995, Vol.247, No.1, pp.16-20
(9718)
      TI: STRUCTURE-BASED DRUG DESIGN
      AU: BLUNDELL_TL
      JN: NATURE, 1996, Vol.384, No.6604 SS, pp.23-26

(9719)
      TI: MONSSTER: A method for folding globular proteins with a small 
          number of distance restraints
      AU: Skolnick_J, Kolinski_A, Ortiz_AR
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.265, No.2, pp.217-241

(9720)
      TI: Deviations from planarity of the peptide bond in peptides and 
          proteins
      AU: MacArthur_MW, Thornton_JM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.264, No.5, pp.1180-1195

(9721)
      TI: LINGUISTIC COMPLEXITY OF PROTEIN SEQUENCES AS COMPARED TO TEXTS OF 
          HUMAN LANGUAGES
      AU: POPOV_O, SEGAL_DM, TRIFONOV_EN
      JN: BIOSYSTEMS, 1996, Vol.38, No.1, pp.65-74

(9722)
      TI: THE CHANGE IN HYDROGEN-BOND STRENGTH ACCOMPANYING CHARGE 
          REARRANGEMENT - IMPLICATIONS FOR ENZYMATIC CATALYSIS
      AU: SHAN_SO, HERSCHLAG_D
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED 
          STATES OF AMERICA, 1996, Vol.93, No.25, pp.14474-14479

(9723)
      TI: SYMMETRY AND THE ENERGY LANDSCAPES OF BIOMOLECULES
      AU: WOLYNES_PG
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED 
          STATES OF AMERICA, 1996, Vol.93, No.25, pp.14249-14255

(9724)
      TI: SYMMETRY IN CHEMISTRY FROM THE HYDROGEN-ATOM TO PROTEINS
      AU: KELLMAN_ME
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED 
          STATES OF AMERICA, 1996, Vol.93, No.25, pp.14287-14294

(9725)
      TI: EMPIRICAL FREE-ENERGY CALCULATIONS OF LIGAND-PROTEIN CRYSTALLOGRAPHIC
          COMPLEXES .1. KNOWLEDGE-BASED LIGAND-PROTEIN INTERACTION POTENTIALS 
          APPLIED TO THE PREDICTION OF HUMAN-IMMUNODEFICIENCY-VIRUS-1 PROTEASE 
          BINDING-AFFINITY
      AU: VERKHIVKER_G, APPELT_K, FREER_ST, VILLAFRANCA_JE
      JN: PROTEIN ENGINEERING, 1995, Vol.8, No.7, pp.677-691

(9726)
      TI: A NEW APPROACH TO PROTEIN FOLD RECOGNITION
      AU: JONES_DT, TAYLOR_WR, THORNTON_JM
      JN: NATURE 1992 Vol.358 No.6381 pp.86-89

(9727)
      TI: Factors affecting the ability of energy functions to 
          discriminate correct from incorrect folds
      AU: Park_BH, Huang_ES, Levitt_M
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.266, No.4, pp.831-846

(9728)
      TI: CALCULATION OF CONFORMATIONAL ENSEMBLES FROM POTENTIALS OF MEAN FORCE
          - AN APPROACH TO THE KNOWLEDGE-BASED PREDICTION OF LOCAL STRUCTURES 
          IN GLOBULAR-PROTEINS
      AU: SIPPL_MJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1990, Vol.213, No.4, pp.859-883

(9729)
      TI: AROMATIC INTERACTIONS
      AU: BLUNDELL_T, SINGH_J, THORNTON_J, BURLEY_SK, PETSKO_GA
      JN: SCIENCE, 1986, Vol.234, No.4779, p.1005

(9730)
      TI: Novel knowledge-based mean force potential at atomic level
      AU: Melo_F, Feytmans_E
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.267, No.1, pp.207-222

(9731)
      TI: The tryptophan/histidine interaction in alpha-helices
      AU: FernandezRecio_J, Vazquez_A, Civera_C, Sevilla_P, Sancho_J
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.267, No.1, pp.184-197

(9732)
      TI: DNA base-stacking interactions: A comparison of theoretical 
          calculations with oligonucleotide X-ray crystal structures
      AU: Hunter_CA, Lu_XJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.265, No.5, pp.603-619

(9733)
      TI: Inter-residue potentials in globular proteins and the dominance
          of highly specific hydrophilic interactions at close separation
      AU: Bahar_I, Jernigan_RL
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.266, No.1, pp.195-214

(9734)
      TI: Structure-based design of a constrained peptide mimic of the 
          HIV-1 V3 loop neutralization site
      AU: Ghiara_JB, Ferguson_DC, Satterthwait_AC, Dyson_HJ, Wilson_IA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.266, No.1, pp.31-39

(9735)
      TI: Molecular docking to ensembles of protein structures
      AU: Knegtel_RMA, Kuntz_ID, Oshiro_CM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.266, No.2, pp.424-440

(9736)
      TI: Protein binding versus protein folding: The role of hydrophilic
          bridges in protein associations
      AU: Xu_D, Lin_SL, Nussinov_R
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.265, No.1, pp.68-84

(9737)
      TI: STATISTICAL POTENTIALS EXTRACTED FROM PROTEIN STRUCTURES - HOW 
          ACCURATE ARE THEY
      AU: THOMAS_PD, DILL_KA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.257, No.2, pp.457-469

(9738)
      TI: C-H center dot center dot center dot O hydrogen bonding in 
          biology
      AU: Wahl_MC, Sundaralingam_M
      JN: TRENDS IN BIOCHEMICAL SCIENCES, 1997, Vol.22, No.3, pp.97-102

(9739)
      TI: The water dipole moment in water clusters
      AU: Gregory_JK, Clary_DC, Liu_K, Brown_MG, Saykally_RJ
      JN: SCIENCE, 1997, Vol.275, No.5301, pp.814-817

(9740)
      TI: On the quantum nature of the shared proton in hydrogen bonds
      AU: Tuckerman_ME, Marx_D, Klein_ML, Parrinello_M
      JN: SCIENCE, 1997, Vol.275, No.5301, pp.817-820

(9741)
      TI: SIDE-CHAIN ENTROPY AND PACKING IN PROTEINS
      AU: BROMBERG_S, DILL_KA
      JN: PROTEIN SCIENCE, 1994, Vol.3, No.7, pp.997-1009

(9742)
      TI: A SWITCH BETWEEN 2-STRANDED, 3-STRANDED AND 4-STRANDED COILED COILS 
          IN GCN4 LEUCINE-ZIPPER MUTANTS
      AU: HARBURY_PB, ZHANG_T, KIM_PS, ALBER_T
      JN: SCIENCE, 1993, Vol.262, No.5138, pp.1401-1407

(9743)
      TI: A PREFERENCE-BASED FREE-ENERGY PARAMETERIZATION OF ENZYME-INHIBITOR 
          BINDING - APPLICATIONS TO HIV-1-PROTEASE INHIBITOR DESIGN
      AU: WALLQVIST_A, JERNIGAN_RL, COVELL_DG
      JN: PROTEIN SCIENCE, 1995, Vol.4, No.9, pp.1881-1903

(9744)
      TI: THE PROTEIN-FOLDING PROBLEM - THE NATIVE FOLD DETERMINES PACKING, BUT
          DOES PACKING DETERMINE THE NATIVE FOLD
      AU: BEHE_MJ, LATTMAN_EE, ROSE_GD
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES 
          OF AMERICA, 1991, Vol.88, No.10, pp.4195-4199

(9745)
      TI: HELIX TO HELIX PACKING IN PROTEINS
      AU: CHOTHIA_C, LEVITT_M, RICHARDSON_D
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1981, Vol.145, No.1, pp.215-250

(9746)
      TI: AN ANALYSIS OF PACKING IN THE PROTEIN-FOLDING PROBLEM
      AU: RICHARDS_FM, LIM_WA
      JN: QUARTERLY REVIEWS OF BIOPHYSICS, 1993, Vol.26, No.4, pp.423-498
      

(9747)
      TI: Isotropic and anisotropic triple-dipole dispersion energy
          coefficients
      AU: McDowell_SAC, Meath_WJ
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.5, pp.713-719

(9748)
      TI: Isotropic dipole properties for acetone, acetaldehyde and
          formaldehyde
      AU: Kumar_A, Meath_WJ
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.3, pp.389-398

(9749)
      TI: Inverse potential distribution theory for models with hard cores
      AU: Henderson_JR
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.4, pp.581-583

(9750)
      TI: The electrostatic model of field gradients at nuclei: An application
          to hydrogen-bonded dimers of Cs symmetry
      AU: Read_JP, Buckingham_AD
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.4, pp.525-531

(9751)
      TI: The computation of molecular properties of flexible molecules
      AU: Dunmur_DA, Grayson_M, Pickup_BT, Wilson_MR
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.2, pp.179-187

(9752)
      TI: Molecular versus atom-atom interaction anisotropy in the case of the
          Ar- N2 van der Waals system
      AU: Naumkin_FY
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.6 pp.875-888

(9753)
      TI: TOTAL SYNTHESIS OF PROTEINS BY CHEMICAL METHODS - THE HORSE HEART 
          CYTOCHROME-C EXAMPLE
      AU: DIBELLO_C
      JN: GAZZETTA CHIMICA ITALIANA, 1996, Vol.126, No.4, pp.189-197

(9754)
      TI: A NEW TOOL FOR STUDYING PROTEIN-STRUCTURE AND FUNCTION
      AU: CORNISH_VW, SCHULTZ_PG
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1994, Vol.4, No.4, pp.601-607

(9755)
      TI: Positioning hydrogen atoms by optimizing hydrogen-bond networks
          in protein structures
      AU: Hooft_RWW, Sander_C, Vriend_G
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1996, Vol.26, No.4, 
          pp.363-376

(9756)
      TI: A molecular dynamics study of the conformation of the Alanine Dipetide
          in aqueous solution using a quantum mechanical potential
      AU: Buesnel_R, Hillier_IH, Masters_AJ
      JN: MOLECULAR PHYSICS, 1997, Vol.90, No.5 pp.787-792

(9757)
      TI: Protein structure prediction force fields: Parametrization with
          quasi-newtonian dynamics
      AU: Ulrich_P, Scott_W, vanGunsteren_WF, Torda_AE
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.27, No.3, 
          pp.367-384
(9758)
      TI: Computational design of a substrate specificity mutant of a protein
      AU: Honda_N, Komeiji_Y, Uebayasi_M, Yamato_I
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1996, Vol.26, No.4, pp.459-
          464

(9759)
      TI: Development and validation of a genetic algorithm for flexible
          docking
      AU: Jones_G, Willett_P, Glen_RC, Leach_AR, Taylor_R
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.267, No.3, pp.727-748

(9760)
      TI: PROMISE: A new database of information on prosthetic centres and 
          metal ions in protein active sites
      AU: Degtyarenko_KN, North_ACT, Findlay_JBC
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.3, pp.183-186

(9761)
      TI: ISOLATION OF A CANDIDATE REPRESSOR ACTIVATOR, NF-E1 (YY-1, DELTA), 
          THAT BINDS TO THE IMMUNOGLOBULIN KAPPA-3' ENHANCER AND THE 
          IMMUNOGLOBULIN HEAVY-CHAIN MU-E1 SITE
      AU: PARK_K, ATCHISON_ML
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES 
          OF AMERICA, 1991, Vol.88, No.21, pp.9804-9808
      
(9762)
      TI: TRANSCRIPTIONAL REPRESSION BY YY1, A HUMAN GLI-KRUPPEL-RELATED 
          PROTEIN, AND RELIEF OF REPRESSION BY ADENOVIRUS E1A PROTEIN
      AU: SHI_Y, SETO_E, CHANG_LS, SHENK_T
      JN: CELL, 1991, Vol.67, No.2, pp.377-388

(9763)
      TI: CATION-PI BONDING AND AMINO-AROMATIC INTERACTIONS IN THE BIOMOLECULAR
          RECOGNITION OF SUBSTITUTED AMMONIUM LIGANDS
      AU: SCRUTTON_NS, RAINE_ARC
      JN: BIOCHEMICAL JOURNAL, 1996, Vol.319, No.Pt1, pp.1-8

(9764)
      TI: CORRELATION OF THE HYDROGEN-BOND ACCEPTOR PROPERTIES OF NITROGEN WITH
          THE GEOMETRY OF THE NSP(2)-]NSP(3) TRANSITION IN R(1)(X=)C-NR(2)R(3) 
          SUBSTRUCTURES - REACTION PATHWAY FOR THE PROTONATION OF NITROGEN
      AU: ALLEN_FH, BIRD_CM, ROWLAND_RS, HARRIS_SE, SCHWALBE_CH
      JN: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1995, Vol.51, 
          No.Pt6, pp.1068-1081

(9765)
      TI: MOLECULAR-DYNAMICS POTENTIAL OF MEAN FORCE CALCULATIONS - A STUDY OF 
          THE TOLUENE-AMMONIUM PI-CATION INTERACTIONS
      AU: CHIPOT_C, MAIGRET_B, PEARLMAN_DA, KOLLMAN_PA
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118, No.12, 
          pp.2998-3005

(9766)
      TI: Enzymes and symmetrical molecules
      AU: Barry_JM
      JN: TRENDS IN BIOCHEMICAL SCIENCES, 1997, Vol.22, No.6, pp.228-230

(9767)
      TI: Comparison of van der Waals and semiempirical calculations of 
          the molecular volumes of small molecules and proteins
      AU: Rellick_LM, Becktel_WJ
      JN: BIOPOLYMERS, 1997, Vol.42, No.2, pp.191-202

(9768)
      TI: A method to search for similar protein local structures at ligand-
          binding sites and its application to adenine recognition
      AU: Kobayashi_N, Go_N
      JN: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 1997, Vol.26, 
          No.2, pp.135-144

(9770)
      TI: Conformational analysis of dipeptide mimetics
      AU: Gillespie_P, Cicariello_J, Olson_GL
      JN: BIOPOLYMERS, 1997, Vol.43, No.3, pp.191-217

(9771)
      TI: ZINC MINING FOR PROTEIN DOMAINS
      AU: SCHWABE_JWR, KLUG_A
      JN: NATURE STRUCTURAL BIOLOGY, 1994, Vol.1, No.6, pp.345-349
      
(9772)
      TI: Experimental evidence at atomic resolution for intramolecular N-H 
          center dot center dot center dot pi (Phenyl) interactions in a family
          of amino acid derivatives
      AU: Crisma_M, Formaggio_F, Valle_G, Toniolo_C, Saviano_M, Iacovino_R, 
          Zaccaro_L, Benedetti_E
      JN: BIOPOLYMERS, 1997, Vol.42, No.1, pp.1-6

(9773)
      TI: PRO-D-NME-AMINO ACID AND D-PRO-NME-AMINO ACID - SIMPLE, EFFICIENT 
          REVERSE-TURN CONSTRAINTS
      AU: CHALMERS_DK, MARSHALL_GR
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, Vol.117, No.22, 
          pp.5927-5937
 
(9774)
      TI: BALI: Automatic assignment of bond and atom types for protein
          ligands in the PDB
      AU: Hendlich_M, Rippmann_F, Barnickel_G
      JN: J. CHEM. INF. COMPUT. SCI., 1997, Vol.37, No.4, pp.774-778

(9775)
      TI: SHAPING UP TO PROTEINS
      AU: EGGLESTON_IM, MUTTER_M
      JN: CHEMISTRY IN BRITAIN, 1996, Vol.32, No.5, pp.39-41
      
(9776)
      TI: Protein thermal stability: hydrogen bonds or internal packing?
      AU: Vogt_G, Argos_P
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.S40-S46

(9777)
      TI: KNOWLEDGE-BASED POTENTIALS FOR PROTEINS
      AU: SIPPL_MJ
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1995, Vol.5, No.2, pp.229-235
      
(9778)
      TI: An electrophile-nucleophile interaction in metalloprotein structures
      AU: Chakrabarti_P, Pal_D
      JN: PROTEIN SCIENCE, 1997, Vol.6, No.4, pp.851-859

(9779)
      TI: Tertiary structure prediction using mean-force potentials and 
          internal energy functions: successful prediction for coiled-coil
      AU: ODonoghue_SI, Nilges_M
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.S47-S52

(9780)
      TI: Ambiguous distance data in the calculation of NMR structures
      AU: Nilges_M
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.S53-S57
      
(9781)
      TI: Design of peptides, proteins, and peptidomimetics in chi space
      AU: Hruby_VJ, Li_GG, HaskellLuevano_C, Shenderovich_M
      JN: BIOPOLYMERS, 1997, Vol.43, No.3, pp.219-266

(9782)
      TI: HELMHOLTZ FREE-ENERGY OF PEPTIDE HYDROGEN-BONDS IN PROTEINS
      AU: SIPPL_MJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.260, No.5, pp.644-648
      
(9783)
      TI: HYDROGEN-BONDING AND MOLECULAR-SURFACE SHAPE COMPLEMENTARITY AS
          A BASIS FOR PROTEIN DOCKING
      AU: MEYER_M, WILSON_P, SCHOMBURG_D
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.264, No.1, pp.199-210

(9784)
      TI: Assembly of protein tertiary structures from fragments with similar 
          local sequences using simulated annealing and Bayesian scoring 
          functions
      AU: Simons_KT, Kooperberg_C, Huang_E, Baker_D
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.268, No.1, pp.209-225
      
(9785)
      TI: Determination of atomic desolvation energies from the structures of 
          crystallized proteins
      AU: Zhang_C, Vasmatzis_G, Cornette_JL, DeLisi_C
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.267, No.3, pp.707-726
      
(9786)
      TI: Protein thermal stability, hydrogen bonds, and ion pairs
      AU: Vogt_G, Woell_S, Argos_P
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.269, No.4, pp.631-643

(9787)
      TI: Analysis of protein-protein interactions and the effects of
          amino acid mutations on their energetics. The importance of
          water molecules in the binding epitope
      AU: Covell_DG, Wallqvist_A
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.269, No.2, pp.281-297

(9788)
      TI: Electrostatics and hydration at the homeodomain-DNA interface: 
          Chemical probes of an interfacial water cavity
      AU: Labeots_LA, Weiss_MA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.269, No.1, pp.113-128

(9789)
      TI: Automated NOESY interpretation with ambiguous distance 
          restraints: The refined NMR solution structure of the 
          pleckstrin homology domain from beta-spectrin
      AU: Nilges_M, Macias_MJ, ODonoghue_SI, Oschkinat_H
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.269, No.3, pp.408-422

(9790)
      TI: Prediction of protein side-chain conformations by principal component
          analysis for fixed main-chain atoms
      AU: Ogata_K, Umeyama_H
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.4, pp.353-359
      
(9791)
      TI: Assessment of pseudo-energy potentials by the best-five test: A
          new use of the three-dimensional profiles of proteins
      AU: Ota_M, Nishikawa_K
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.4, pp.339-351

(9792)
      TI: Accurate ab initio quantum chemical determination ... and
          assesment of empirical force fields
      AU: Beachy_MD, Chasman_D, Murphy_RB, Halgren_TA, Friesner_RA
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, Vol.119 pp.5908-5920

(9793)
      TI: The 'Asx-Pro turn' as a local structural motif stabilized by 
          alternative patterns of hydrogen bonds and a consensus-derived model 
          of the sequence Asn-Pro-Asn
      AU: Wilson_DR, Finlay_BB
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.5, pp.519-529

(9794)
      TI: The structural basis of protein folding
      AU: Dobson_CM
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.SS, p.19

(9795)
      TI: How hydrogen bonds break: A molecular dynamics study of 
          fluctuations and unfolding events in human lysozyme.
      AU: Buck_M, Karplus_M
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.SS, p.22

(9796)
      TI: Molecular orbital studies on modified ribozyme reactions
      AU: Kinoshita_H, Shimizu_K
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.SS, p.64

(9798)
      TI: Determination of the relative configuration of organic compounds 
          using NMR and DG: A systematic approach for a model system
      AU: Kock_M, Junker_J
      JN: JOURNAL OF MOLECULAR MODELING, 1997, Vol.3, No.9, pp.403-407

(9799)
      TI: Molecular dynamics simulations of zinc ions in water using CHARMM
      AU: Obst_S, Bradaczek_H
      JN: JOURNAL OF MOLECULAR MODELING, 1997, Vol.3, No.6, pp.224-232

(97100)
      TI: The Molecular Mechanics of Quantized Valence Bonds
      AU: Box_VGS
      JN: JOURNAL OF MOLECULAR MODELING, 1997, Vol.3, No.3, pp.124-141

(97101)
      TI: Science and God: A warming trend?
      AU: Easterbrook_G
      JN: SCIENCE, 1997, Vol.277, No.5328, pp.890-893

(97102)
      TI: Chemical physics - A quick look at hydrogen bonds
      AU: Douhal_A
      JN: SCIENCE, 1997, Vol.276, No.5310, pp.221-222

(97103)
      TI: X-H center dot center dot center dot pi(phenyl) interactions - 
          Theoretical and crystallographic observations
      AU: Malone_JF, Murray_CM, Charlton_MH, Docherty_R, Lavery_AJ
      JN: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, Vol.93, 
          No.19, pp.3429-3436

(97104)
      TI: Protein folding and the paracelsus challenge
      AU: Rose_GD
      JN: NATURE STRUCTURAL BIOLOGY, 1997, Vol.4, No.7, pp.512-514

(97105)
      TI: Protein alchemy: Changing beta-sheet into alpha-helix
      AU: Dalal_S, Balasubramanian_S, Regan_L
      JN: NATURE STRUCTURAL BIOLOGY, 1997, Vol.4, No.7, pp.548-552

(97106)
      TI: Evolutionary chemistry: Getting there from here
      AU: Joyce_GF
      JN: SCIENCE, 1997, Vol.276, No.5319, pp.1658-1659

(97107)
      TI: Structural insights into the evolution of an antibody combining site
      AU: Wedemayer_GJ, Patten_PA, Wang_LH, Schultz_PG, Stevens_RC
      JN: SCIENCE, 1997, Vol.276, No.5319, pp.1665-1669

(97108)
      TI: Is the parallel or antiparallel beta-sheet more stable? A 
          semiempirical study
      AU: Gailer_C, Feigel_M
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, Vol.11, No.3,
          pp.273-277

(97109)
      TI: An automated method for predicting the positions of hydrogen-
          bonding atoms in binding sites
      AU: Mills_JEJ, Perkins_TDJ, Dean_PM
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, Vol.11, No.3,
          pp.229-242

(97110)
      TI: CAMDAS: An automated conformational analysis system using 
          molecular dynamics
      AU: Tsujishita_H, Hirono_S
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, Vol.11, No.3,
          pp.305-315

(97111)
      TI: Residual colours: a proposal for aminochromography
      AU: Taylor_WR
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.7, pp.743-746
      
(97112)
      TI: Design of two-helix motifs in peptides: crystal structure of a system
          of linked helices of opposite chirality and a model helix-linker 
          peptide
      AU: Karle_IL, Banerjee_A, Balaram_P
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.203-210

(97113)
      TI: ALTERNATIVE APPROACHES TO POTENTIAL OF MEAN FORCE CALCULATIONS - 
          FREE-ENERGY PERTURBATION VERSUS THERMODYNAMIC INTEGRATION - CASE-
          STUDY OF SOME REPRESENTATIVE NONPOLAR INTERACTIONS
      AU: CHIPOT_C, KOLLMAN_PA, PEARLMAN_DA
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1996, Vol.17, No.9, pp.1112-1131

(97114)
      TI: A density functional study of the glycine molecule: Comparison with 
          post-Hartree-Fock calculations and experiment
      AU: Nguyen_DT, Scheiner_AC, Andzelm_JW, Sirois_S, Salahub_DR, Hagler_AT
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.13, pp.1609-1631

(97115)
      TI: Electrostatics of proteins: Description in terms of two 
          dielectric constants simultaneously
      AU: Krishtalik_LI, Kuznetsov_AM, Mertz_EL
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.28, No.2, 
          pp.174-182

(97116)
      TI: The foldability landscape of model proteins
      AU: Govindarajan_S, Goldstein_RA
      JN: BIOPOLYMERS, 1997, Vol.42, No.4, pp.427-438

(97117)
      TI: Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with 
          alkanol hydroxyl groups
      AU: Lommerse_JPM, Price_SL, Taylor_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.6, pp.757-774
      
(97118)
      TI: Self-consistent field approach to protein structure and 
          stability .1. pH dependence of electrostatic contribution
      AU: Dimitrov_RA, Crichton_RR
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.27, No.4, 
          pp.576-596

(97119)
      TI: DESIGN OF A MONOMERIC 23-RESIDUE POLYPEPTIDE WITH DEFINED TERTIARY 
          STRUCTURE
      AU: STRUTHERS_MD, CHENG_RP, IMPERIALI_B
      JN: SCIENCE, 1996, Vol.271, No.5247, pp.342-345

(97120)
      TI: De novo protein design: Fully automated sequence selection
      AU: Dahiyat_BI, Mayo_SL
      JN: SCIENCE, 1997, Vol.278, No.5335, pp.82-87

(97121)
      TI: Proteins from scratch
      AU: DeGrado_WF
      JN: SCIENCE, 1997, Vol.278, No.5335, pp.80-81

(97122)
      TI: Generation of pseudonative protein structures for threading
      AU: Hamprecht_FA, Scott_W, vanGunsteren_WF
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.28, No.4, pp.522-
          529
(97123)
      TI: Predictions of peptide and protein backbone structural parameters 
          from first principles .4. Systematic comparisons of calculated N-
          C(alpha)-C' angles with peptide crystal structures
      AU: Jiang_XQ, Cao_M, Newton_SQ, Schafer_L
      JN: ELECTRONIC JOURNAL OF THEORETICAL CHEMISTRY, 1996, Vol.1, pp.11-17

(97124)
      TI: Strength of hydrogen bonds in alpha helices
      AU: Arora_N, Jayaram_B
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.9, pp.1245-1252

(97125)
      TI: Development and validation of force-field parameters for molecular 
          simulations of peptides and proteins containing open-shell residues
      AU: Barone_V, Capecchi_G, Brunel_Y, Andries_MLD, Subra_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.14, pp.1720-1728

(97126)
      TI: Hydrogen bonding interactions between glutamine and asparagine 
          in alpha-helical peptides
      AU: Stapley_BJ, Doig_AJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.272, No.3, pp.465-473

(97127)
      TI: Conformational analysis of homochiral and heterochiral diprolines as 
          beta-turn-forming peptidomimetics: Unsubstituted and substituted 
          models
      AU: Baures_PW, Ojala_WH, Gleason_WB, Johnson_RL
      JN: JOURNAL OF PEPTIDE RESEARCH, 1997, Vol.50, No.1, pp.1-13

(97128)
      TI: IMPROVING THE QUALITY OF NMR AND CRYSTALLOGRAPHIC PROTEIN STRUCTURES 
          BY MEANS OF A CONFORMATIONAL DATABASE POTENTIAL DERIVED FROM 
          STRUCTURE DATABASES
      AU: KUSZEWSKI_J, GRONENBORN_AM, CLORE_GM
      JN: PROTEIN SCIENCE, 1996, Vol.5, No.6, pp.1067-1080
      
(97129)
      TI: Discrete representations of the protein C-alpha chain
      AU: delaCruz_XF, Mahoney_MW, Lee_B
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.223-234
      
(97130)
      TI: Local interactions of aromatic residues in short peptides in aqueous
          solution: a combined database and energetic analysis
      AU: Nardi_F, Worth_GA, Wade_RC
      JN: FOLDING & DESIGN, 1997, Vol.2, No.4, pp.S62-S68

(97131)
      TI: High-pressure krypton gas and statistical heavy-atom refinement: A 
          successful combination of tools for macromolecular structure 
          determination
      AU: Schiltz_M, Shepard_W, Fourme_R, Prange_T, DeLaFortelle_E, Bricogne_G
      JN: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1997, 
          Vol.53, No.Pt1, pp.78-92
      
(97132)
      TI: The future of protein secondary structure prediction accuracy
      AU: Frishman_D, Argos_P
      JN: FOLDING & DESIGN, 1997, Vol.2, No.3, pp.159-162
      
(97133)
      TI: Direct evaluation of thermal fluctuations in proteins using a single-
          parameter harmonic potential
      AU: Bahar_I, Atilgan_AR, Erman_B
      JN: FOLDING & DESIGN, 1997, Vol.2, No.3, pp.173-181
      
(97134)
      TI: Solution Structure of the First Three Zinc Fingers of TFIIIA
          Bound to the Cognate DNA Sequence: Determinants of Affinity
          and Sequence Specificity
      AU: Wuttke_DS, Foster_MP, Case_DA, Gottesfeld_JM, Wright_PE
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.273, No.1, pp.183-206

(97135)
      TI: Understanding alpha-amino acid chemistry from x-ray diffraction
          structures
      AU: Toniolo_C, Crisma_M, Formaggio_F
      JN: BIOPOLYMERS, 1996, Vol.40, No.6, pp.627-651

(97136)
      TI: Phi/psi-chology: Ramachandran revisited
      AU: Kleywegt_GJ, Jones_TA
      JN: STRUCTURE, 1996, Vol.4, No.12, pp.1395-1400

(97137)
      TI: STRUCTURAL-ENGINEERING OF THE HIV-1 PROTEASE MOLECULE WITH A BETA-
          TURN MIMIC OF FIXED GEOMETRY
      AU: BACA_M, ALEWOOD_PF, KENT_SBH
      JN: PROTEIN SCIENCE, 1993, Vol.2, No.7, pp.1085-1091

(97138)
      TI: SYNTHESIS OF A BICYCLIC DIPEPTIDE WITH THE SHAPE OF BETA-TURN CENTRAL
          PART
      AU: NAGAI_U, SATO_K
      JN: TETRAHEDRON LETTERS, 1985, Vol.26, No.5, pp.647-650

(97139)
      TI: ECONOMY IN PROTEIN DESIGN - EVOLUTION OF A METAL-INDEPENDENT BETA-
          BETA-ALPHA MOTIF BASED ON THE ZINC-FINGER DOMAINS
      AU: STRUTHERS_MD, CHENG_RP, IMPERIALI_B
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118, No.13, 
          pp.3073-3081

(97140)
      TI: COCRYSTAL STRUCTURE OF YY1 BOUND TO THE ADENOASSOCIATED VIRUS P5 
          INITIATOR
      AU: HOUBAVIY_HB, USHEVA_A, SHENK_T, BURLEY_SK
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES 
          OF AMERICA, 1996, Vol.93, No.24, pp.13577-13582

(97141)
      TI: A NEW ANISOTROPIC FORCE-YIELD FOR THE HYDROGEN-BOND - STUDY OF WATER 
          CLUSTERS
      AU: MASELLA_M, LEFOUR_JM, FLAMENT_JP
      JN: BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1995, Vol.132, No.2, 
          pp.224-232

(97142)
      TI: A new anisotropic force field for hydrogen bonding .3. A simple 
          solvation model for ethane-1,2-diol
      AU: Masella_M, Flament_JP
      JN: BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1997, Vol.134, No.5, 
          pp.439-449

(97143)
      TI: Residue-residue mean-force potentials for protein structure
          recognition
      AU: Reva_BA, Finkelstein_AV, Sanner_MF, Olson_AJ
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.8, pp.865-876

(97144)
      TI: Modelling protein unfolding: hen egg-white lysozyme
      AU: Williams_MA, Thornton_JM, Goodfellow_JM
      JN: PROTEIN ENGINEERING 1997 Vol.10 No.8, pp.895-903

(97145)
      TI: Basis set modeling for molecular calculations using effective core 
          potential
      AU: Giordan_M, Custodio_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.15, pp.1918-1929

(97146)
      TI: Representing protein and peptide structures with parallel-coordinates
      AU: Becker_OM
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.15, pp.1893-1902

(97147)
      TI: Redefining the atom
      AU: Raos_N
      JN: CHEMISTRY IN BRITAIN, 1997, Vol.33, No.2, pp.31-32

(97148)
      TI: The cation-pi interaction
      AU: Ma_JC, Dougherty_DA
      JN: CHEMICAL REVIEWS, 1997, Vol.97, No.5, pp.1303-1324

(97149)
      TI: AQUARIUS2 - KNOWLEDGE-BASED MODELING OF SOLVENT SITES AROUND PROTEINS
      AU: PITT_WR, MURRAYRUST_J, GOODFELLOW_JM
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, Vol.14, No.9, pp.1007-1018

(9801)
      TI: De novo protein design: Towards fully automated sequence selection
      AU: Dahiyat_BI, Sarisky_CA, Mayo_SL
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.273, No.4, pp.789-796

(9802)
      TI: NEW METHODS FOR THE ANALYSIS OF THE PROTEIN SOLVENT INTERFACE
      AU: GOODFELLOW_JM, PITT_WR, SMART_OS, WILLIAMS_MA
      JN: COMPUTER PHYSICS COMMUNICATIONS, 1995, Vol.91, No.1-3, pp.321-329

(9803)
      TI: Density-functional methods for the study of the ground-state
          vibrations of the guanidinium ion
      AU: Magalhes_AL, Gomes_JANF
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, Vol.61, No.4,
          pp.725-739

(9804)
      TI: RATIONAL DESIGN OF POTENT SIALIDASE-BASED INHIBITORS OF INFLUENZA-
          VIRUS REPLICATION
      AU: VONITZSTEIN_M, WU_WY, KOK_GB, PEGG_MS, DYASON_JC, JIN_B, PHAN_TV, 
          SMYTHE_ML, WHITE_HF, OLIVER_SW, COLMAN_PM, VARGHESE_JN, RYAN_DM, 
          WOODS_JM, BETHELL_RC, HOTHAM_VJ, CAMERON_JM, PENN_CR
      JN: NATURE, 1993, Vol.363, No.6428, pp.418-423

(9805)
      TI: How protein chemists learned about the hydrophobic factor
      AU: Tanford_C
      JN: PROTEIN SCIENCE, 1997, Vol.6, No.6, pp.1358-1366

(9806)
      TI: DETAILS OF THE ACYL-ENZYME INTERMEDIATE AND THE OXYANION HOLE IN
          SERINE-PROTEASE CATALYSIS
      AU: WHITING_AK, PETICOLAS_WL
      JN: BIOCHEMISTRY, 1994, Vol.33, No.2, pp.552-561

(9807)
      TI: The partial charge of the nitrogen atom in peptide bonds
      AU: MilnerWhite_EJ
      JN: PROTEIN SCIENCE, 1997, Vol.6, No.11, pp.2477-2482

(9808)
      TI: Ideal architecture of residue packing and its observation in
          protein structures
      AU: Raghunathan_G, Jernigan_RL
      JN: PROTEIN SCIENCE, 1997, Vol.6, No.10, pp.2072-2083

(9809)
      TI: WHY DO PROTEIN ARCHITECTURES HAVE BOLTZMANN-LIKE STATISTICS
      AU: FINKELSTEIN_AV, BADRETDINOV_AY, GUTIN_AM
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1995, Vol.23, No.2, pp.142-150

(9810)
      TI: PERFECT TEMPERATURE FOR PROTEIN-STRUCTURE PREDICTION AND FOLDING
      AU: FINKELSTEIN_AV, GUTIN_AM, BADRETDINOV_AY
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1995, Vol.23, No.2, pp.151-162

(9811)  
      TI: Validation of protein models from C-alpha coordinates alone
      AU: Kleywegt_GJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.273, No.2, pp.371-376

(9812)
      TI: Organic chemistry - Polymer folds just like a protein
      AU: Pennisi_E
      JN: SCIENCE, 1997, Vol.277, No.5333, p.1764

(9813)
      TI: Prebiotic evolution: Selecting for homochirality before RNA
      AU: Schwartz_AW
      JN: CURRENT BIOLOGY, 1997, Vol.7, No.8, pp.R477-R479

(9814)
      TI: PREDICTION OF PROTEIN COMPLEXES USING EMPIRICAL FREE-ENERGY FUNCTIONS
      AU: WENG_ZP, VAJDA_S, DELISI_C
      JN: PROTEIN SCIENCE, 1996, Vol.5, No.4, pp.614-626

(9815)
      TI: Fourier-filtered van der Waals contact surfaces: accurate
          ligand shapes from protein structures
      AU: Friedman_JM
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.8, pp.851-863

(9816)
      TI: Protein clefts in molecular recognition and function
      AU: Laskowski_RA, Luscombe_NM, Swindells_MB, Thornton_JM
      JN: PROTEIN SCIENCE, 1996, Vol.5, No.12, pp.2438-2452

(9817)
      TI: QUALITY-CONTROL OF PROTEIN MODELS - DIRECTIONAL ATOMIC CONTACT 
          ANALYSIS
      AU: VRIEND_G, SANDER_C
      JN: JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1993, Vol.26, No.Pt1, pp.47-60
      
(9818)
      TI: Equilibrium geometries and electronic structure of iron-porphyrin
          complexes: A density functional study
      AU: Rovira_C, Kunc_K, Hutter_J, Ballone_P, Parrinello_M
      JN: JOURNAL OF PHYSICAL CHEMISTRY A, 1997, Vol.101, No.47, pp.8914-892

(9819)
      TI: DENSITY-FUNCTIONAL THEORY PREDICTION OF THE 2ND-ORDER 
          HYPERPOLARIZABILITY OF METALLOPORPHINES
      AU: MATSUZAWA_N, ATA_M, DIXON_DA
      JN: JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.99, No.19, pp.7698-7706

(9820)
      TI: Empirical potentials and functions for protein folding and
          binding
      AU: Vajda_S, Sippl_M, Novotny_J
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1997, Vol.7, No.2,
          pp.222-228

(9821)
      TI: Helmholtz free energies of atom pair interactions in proteins
      AU: Sippl_MJ, Ortner_M, Jaritz_M, Lackner_P, Flockner_H
      JN: FOLDING & DESIGN, 1996, Vol.1, No.4, pp.289-298

(9822)
      TI: THE HYDROGEN-BOND C-H DONOR AND PI-ACCEPTOR CHARACTERISTICS OF 3-
          MEMBERED RINGS
      AU: ALLEN_FH, LOMMERSE_JPM, HOY_VJ, HOWARD_JAK, DESIRAJU_GR
      JN: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1996, Vol.52,
          No.Pt4, pp.734-745

(9823)
      TI: Chemistry - Mimicking an enzyme in look and deed
      AU: Service_RF
      JN: SCIENCE, 1998, Vol.279, No.5350, pp.479-480

(9824)
      TI: Catalytic galactose oxidase models: Biomimetic Cu(II)-phenoxyl-
          radical reactivity
      AU: Wang_YD, DuBois_JL, Hedman_B, Hodgson_KO, Stack_TDP
      JN: SCIENCE, 1998, Vol.279, No.5350, pp.537-540

(9825)
      TI: Solvent effects on a Diels-Alder reaction involving a cationic diene:
          Consequences of the absence of hydrogen-bond interactions for
          accelerations in aqueous media
      AU: vanderWel_GK, Wijnen_JW, Engberts_JBFN
      JN: JOURNAL OF ORGANIC CHEMISTRY, 1996, Vol.61, No.25, pp.9001-9005

(9826)
      TI: Water molecules hydrogen bonding to aromatic acceptors of amino acids:
          the structure of Tyr-Tyr-Phe dihydrate and a crystallographic database
          study on peptides
      AU: Steiner_T, Schreurs_AMM, Kanters_JA, Kroon_J
      JN: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1998,
          Vol.54, No.Pt1, pp.25-31

(9827)
      TI: How do potentials derived from structural databases relate to
          ''true'' potentials?
      AU: Zhang_L, Skolnick_J
      JN: PROTEIN SCIENCE, 1998, Vol.7, No.1, pp.112-122

(9828)
      TI: GENETICS AND SPECIATION
      AU: COYNE_JA
      JN: NATURE, 1992, Vol.355, No.6360, pp.511-515

(9829)
      TI: GENETIC-DIVERGENCE, SPECIATION AND MORPHOLOGICAL STASIS IN A LINEAGE 
          OF AFRICAN CICHLID FISHES
      AU: STURMBAUER_C, MEYER_A
      JN: NATURE, 1992, Vol.358, No.6387, pp.578-581

(9830)
      TI: Zinc fingers are sticking together
      AU: Mackay_JP, Crossley_M
      JN: TRENDS IN BIOCHEMICAL SCIENCES, 1998, Vol.23, No.1, pp.1-4

(9831)
      TI: Are changes in integrin affinity and conformation
          overemphasized?
      AU: Bazzoni_G, Hemler_ME
      JN: TRENDS IN BIOCHEMICAL SCIENCES, 1998, Vol.23, No.1, pp.30-34

(9832)
      TI: An atlas of protein topology cartoons available on the World-
          Wide Web
      AU: Westhead_DR, Hatton_DC, Thornton_JM
      JN: TRENDS IN BIOCHEMICAL SCIENCES, 1998, Vol.23, No.1, pp.35-36

(9833)
      TI: Protein distance constraints predicted by neural networks and
          probability density functions
      AU: Lund_O, Frimand_K, Gorodkin_J, Bohr_H, Bohr_J, Hansen_J,
          Brunak_S
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.11, pp.1241-1248

(9834)
      TI: A  fast estimate of electrostatic group contributions to
          the free energy of protein-inhibitor binding
      AU: Muegge_I, Tao_H, Warshel_A
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.12, pp.1363-1372

(9835)
      TI: Is there a Mobius band in closed protein beta-sheets?
      AU: Liu_W
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.12, pp.1357-1361

(9836)
      TI: Hydrogen bonds and salt bridges across protein-protein
          interfaces
      AU: Xu_D, Tsai_CJ, Nussinov_R
      JN: PROTEIN ENGINEERING, 1997, Vol.10, No.9, pp.999-1012

(9837)
      TI: Evolution of model proteins on a foldability landscape
      AU: Govindarajan_S, Goldstein_RA
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.4,
          pp.461-466

(9838)
      TI: Highly constrained multiple-copy refinement of protein crystal
          structures
      AU: Pellegrini_M, GronbechJensen_N, Kelly_JA, Pfluegl_GMU,
          Yeates_TO
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.4,
          pp.426-432

(9839)
      TI: Short-range conformational energies, secondary structure
          propensities, and recognition of correct sequence-structure
          matches
      AU: Bahar_I, Kaplan_M, Jernigan_RL
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.3,
          pp.292-308

(9840)
      TI: A report on the 1997 John Hopkins protein folding meeting
      AU: Wehrle_JP
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.3,
          pp.259-263

(9841)
      TI: Calculations on the low energy conformers of N-acetyl-O-alanyl-
          D-alanine
      AU: Frau_J, Donoso_J, Munoz_F, Blanco_FG
      JN: BIOPOLYMERS, 1998, Vol.45, No.2, pp.119-133

(9842)
      TI: An experimental Ramachandran plot for retropeptide derivatives:
          Conformational features of derivatives of GEM-diamino and
          malonyl amino acids
      AU: Puiggali_J, Subirana_JA
      JN: BIOPOLYMERS, 1998, Vol.45, No.2, pp.149-155

(9843)
      TI: Hydrogen bonding properties of oxygen and nitrogen acceptors in
          aromatic heterocycles
      AU: Nobeli_I, Price_SL, Lommerse_JPM, Taylor_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No.16, pp.2060-2074

(9844)
      TI: Conformational interconversions in peptide -turns: Discrimination
          between enantiomeric conformations by chiral perturbation
      AU: Raghothama_S, Chaddha_M, Banumathi_S, Ravikumar_K, Velmurugan_D,
          Balaram_P
      JN: BIOPOLYMERS, 1998, Vol.45, No.3, pp.191-202

(9845)
      TI: A computational analysis of the unique protein-induced tight turn 
          that results in posttranslational chromophore formation in green 
          fluorescent protein
      AU: Branchini_BR, Nemser_AR, Zimmer_M
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, Vol.120, No.1, pp.1-6

(9846)
      TI: A charge-transfer complex of xenon and difluorovinylidene
      AU: Kotting_C, Sander_W, Breidung_J, Thiel_W, Senzlober_M, Burger_H
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, Vol.120, No.1, 
          pp.219-220

(9847)
      TI: Side chains affect electron tunneling rates across amino acids
      AU: Tsai_TC, Chang_IJ
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, Vol.120, No.1, 
          pp.227-228

(9848)
      TI: A de novo design probe of a dopamine receptor ligand based on a 
          theoretical approach
      AU: Baginski_M, Claudi_F, Giorgioni_G, Fontenla_JA, Rosa_E, Cardellini_M
      JN: BIOORGANIC CHEMISTRY, 1996, Vol.24, No.4, pp.358-375

(9849)
      TI: SOLUTION STRUCTURE OF A PARALLEL LEFT-HANDED DOUBLE-HELICAL 
          GRAMICIDIN-A DETERMINED BY 2D H-1-NMR
      AU: CHEN_Y, TUCKER_A, WALLACE_BA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.264, No.4, pp.757-769

(9850)
      TI: Topological analysis of the experimental electron densities
          of amino acids. 1. DL-aspartic acid at 20K
      AU: Flaig_R, Koritsanszky_T, Zobel_D, Luger_P
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, Vol.120,
          pp.2227-2238

(9851)
      TI: THE CRYSTAL-STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN TISSUE 
          FACTOR REFINED TO 1.7 ANGSTROM RESOLUTION
      AU: MULLER_YA, ULTSCH_MH, DEVOS_AM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1996, Vol.256, No.1, pp.144-159
      

(9852)
      TI: THE HISTORY AND EVOLUTION OF GAUSSIAN BASIS SETS
      AU: SHAVITT_I
      JN: ISRAEL JOURNAL OF CHEMISTRY, 1993, Vol.33,pp.357-367

(9853)
      TI: Contribution of water molecules in the interior of a protein to
          the conformational stability
      AU: Takano_K, Funahashi_J, Yamagata_Y, Fujii_S, Yutani_K
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.274, No.1, pp.132-142

(9854)
      TI: Structural characterization of the myoglobin active site using
          infrared crystallography
      AU: Sage_JT, Jee_W
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.274, No.1, pp.21-26

(9855)
      TI: The entropy cost of protein association
      AU: Tamura_A, Privalov_PL
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.273, No.5, pp.1048-1060

(9856)
      TI: Electrostatic and non-electrostatic contributions to the
          binding free energies of anthracycline antibiotics to DNA
      AU: Baginski_M, Fogolari_F, Briggs_JM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.274, No.2, pp.253-267

(9857)
      TI: Role of beta-turn residues in beta-hairpin formation and
          stability in designed peptides
      AU: RamirezAlvarado_M, Blanco_FJ, Niemann_H, Serrano_L
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.273, No.4, pp.898-912

(9858)
      TI: Assessing protein structures with a non-local atomic
          interaction energy
      AU: Melo_F, Feytmans_E
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.277, No.5, pp.1141-1152

(9859)
      TI: Recognition of errors in three-dimensional structures
          of proteins
      AU: Sippl_MJ
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1993, Vol.17, No.3,
          pp.355-362

(9860)
      TI: Are knowledge-based potentials derived from protein structure
          sets discriminative with respect to amino acid types?
      AU: Sunyaev_SR, Eisenhaber_F, Argos_P, Kuznetsov_EN, Tumanyan_VG
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.31, No.3,
          pp.225-246
      NB: Bahadur

(9861)
      TI: Extracting contact energies from protein structures: A study
          using a simplified model
      AU: Zhang_C
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.31, No.3,
          pp.299-308

(9862)
      TI: Interaction potentials for protein folding
      AU: Seno_F, Maritan_A, Banavar_JR
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.30, No.3,
          pp.244-248

(9863)
      TI: Improved protein free energy calculation by more accurate
          treatment of nonbonded energy: Application to chymotrypsin
          inhibitor 2, V57A
      AU: Sugita_Y, Kitao_A
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.30, No.4,
          pp.388-400

(9864)
      TI: Does the methyl group form a hydrogen bond? Ab initio
          post- Hartree-Fock
          study on ethane-hydrogen cyanide complex 
      AU: Komasa_J, Szalewicz_K, Leszczynski_J 
      JN: CHEMICAL PHYSICS LETTERS, 1998, Vol.285, No.5-6, pp.449-454 

(9865)
      TI: CH/pi interactions as demonstrated in the crystal structure of
          guanine-nucleotide binding proteins, Src homology-2 domains and human
          growth hormone in complex with their specific ligands 
      AU: Umezawa_Y, Nishio_M 
      JN: BIOORGANIC & MEDICINAL CHEMISTRY, 1998, Vol.6, No.4, pp.493-504 

(9866)
      TI: CH/pi interaction in the crystal structure of organic compounds.
          A database study.
      AU: Umezawa_Y, Tsuboyama_S, Honda_K, Uzawa_J, Nishio_M
      JN: BULL. CHIM. SOC. JPN., 1998, Vol.71, pp.1207-1213

(9867)
      TI: Apologia.
      AU: Dahiyat_BI, Sarisky_CA, Mayo_SL
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.279, No.4, p.1023

(9868)
      TI: Prediction  of  protein  hydration  sites  from  sequence by
          modular neural networks 
      AU: Ehrlich_L, Reczko_M, Bohr_H, Wade_RC
      JN: PROTEIN ENGINEERING, 1998, Vol.11, No.1, pp.11-19

(9869)
      TI: High-resolution structures of variant Zif268-DNA complexes:
          Implications for understanding zinc finger-DNA recognition
      AU: ElrodErickson_M, Benson_TE, Pabo_CO
      JN: STRUCTURE, 1998, Vol.6 No.4, pp.451-464

(9870)
      TI: Computation of electrostatic complements to proteins: A case of
          charge stabilized binding
      AU: Chong_LT, Dempster_SE, Hendsch_ZS, Lee_LP, Tidor_B
      JN: PROTEIN SCIENCE, 1998, Vol.7, No.1, pp.206-210

(9871)
      TI: What should the Z-score of native protein structures be?
      AU: Zhang_L, Skolnick_J
      JN: PROTEIN SCIENCE, 1998, Vol.7, No.5, pp.1201-1207

(9872)
      TI: An all-atom distance-dependent conditional probability
          discriminatory function for protein structure prediction
      AU: Samudrala_R, Moult_J
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.275, No.5, pp.895-916

(9873)
      TI: Who checks the checkers? Four validation tools applied to eight
          atomic resolution structures
      AU: Wilson_KS, Butterworth_S, Dauter_Z, Lamzin_VS, Walsh_M, Wodak_S,
          Pontius_J, Richelle_J, Vaguine_A, Sander_C, Hooft_RWW, Vriend_G,
          Thornton_JM, Laskowski_RA, MacArthur_MW, Dodson_EJ, Murshudov_G,
          Oldfield_TJ, Kaptein_R, Rullmann_JAC
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.276, No.2, pp.417-436

(9874)
      TI: Density functional studies on herpes simplex virus type 1
          thymidine kinase-substrate interactions: The role of Tyr-172
          and Met-128 in thymine fixation
      AU: Alber_F, Kuonen_O, Scapozza_L, Folkers_G, Carloni_P
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.31, No.4,
          pp.453-459

(9875)
      TI: Electrostatics, allostery, and activity of the yeast chorismate
          mutase
      AU: Lin_SL, Xu_D, Li_AJ, Nussinov_R
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.31, No.4,
          pp.445-452

(9876)
      TI: The role played by environmental residues on sidechain
          torsional angles within homologous families of proteins: A new
          method of sidechain modeling
      AU: Ogata_K, Umeyama_H
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.31, No.4,
          pp.355-369

(9877)
      TI: Effect of electrostatic interactions in recognition of acetylcholine 
          by acetylcholinesterase
      AU: Linaras_CE, Singh_K, Kristol_D, Ritter_AB
      JN: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, Vol.425, No.1-2, 
          pp.81-85

(9878)
      TI: RNA-directed amino acid homochirality 
      AU: Bailey_JM 
      JN: FASEB JOURNAL, 1998, Vol.12, No.6, pp.503-507

(9879)
      TI: ACCURATE BOND AND ANGLE PARAMETERS FOR X-RAY PROTEIN-STRUCTURE 
          REFINEMENT
      AU: ENGH_RA, HUBER_R
      JN: ACTA CRYSTALLOGRAPHICA SECTION A-FUNDAMENTALS OF CRYSTALLOGRAPHY, 
          1991, Vol.47, No.JUL, pp.392-400

(9880)
      TI: On the potential role of the amino nitrogen atom as a hydrogen
          bond acceptor in macromolecules
      AU: Luisi_B, Orozco_M, Sponer_J, Luque_FJ, Shakked_Z
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.279, No.5, pp.1123-1136

(9881)
      TI: Detection of protein three-dimensional side-chain patterns: New
          examples of convergent evolution
      AU: Russell_RB
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.279, No.5, pp.1211-1227

(9882)
      TI: Reengineering immunoglobulin domain interactions by introduction of
          charged residues
      AU: Raffen_R, Stevens_PW, Boogaard_C, Schiffer_M, Stevens_FJ
      JN: PROTEIN ENGINEERING, 1998, Vol.11, No.4, pp.303-309

(9883)
      TI: Estimates of relative binding free energies for HIV protease
          inhibitors using different levels of approximations
      AU: Lee_CY, Yang_PK, Tzou_WS, Hwang_MJ 
      JN: PROTEIN ENGINEERING, 1998, Vol.11, No.6, pp.429-437

(9884)
      TI: Leading scientists still reject God
      AU: Larson_EJ, Witham_L
      JN: NATURE, 1998, Vol.394, No.6691, p.313

(9885)
      TI: Other worlds: The search for life in the Universe - Lemonick,MD
      AU: Hughes_DW
      JN: NATURE, 1998, Vol.394, No.6691, p.336

(9886)
      TI: On the stabilization of natural L-enantiomers of alpha-amino
          acids via parity-violating effects
      AU: Zanasi_R, Lazzeretti_P
      JN: CHEMICAL PHYSICS LETTERS, 1998, Vol.286, pp. 240-242

(9887)
      TI: Protein folding - Matching speed and locality
      AU: Chan_HS
      JN: NATURE, 1998, Vol.392, No.6678, pp.761-763

(9888)
      TI: After contact: The human response to extraterrestrial life -
          Harrison,AA
      AU: Morrison_P
      JN: NATURE, 1998, Vol.391, No.6666, p.451

(9889)
      TI: Protein structure - Topological nuts and bolts
      AU: Nash_HA
      JN: SCIENCE, 1998, Vol.279, No.5356, pp.1490-1491

(9890)
      TI: Reaction dynamics
      AU: Uppenbrink_J
      JN: SCIENCE, 1998, Vol.279, No.5358, p.1831

(9891)
      TI: Quantum theory of chemical reaction dynamics
      AU: Clary_DC
      JN: SCIENCE, 1998, Vol.279, No.5358, pp.1879-1882

(9892)
      TI: Accurate experimental electronic properties of DL-proline monohydrate
          obtained within 1 day
      AU: Koritsanszky_T, Flaig_R, Zobel_D, Krane_HG, Morgenroth_W, Luger_P
      JN: SCIENCE, 1998, Vol.279, No.5349, pp.356-358

(9893)
      TI: Rite of initiation
      JN: NATURE STRUCURAL BIOLOGY, 1997, Vol.4, No.1, pp1-2
      AU: Editorial

(9894)
      TI: Who was Angstrom?
      JN: NATURE STRUCTURAL BIOLOGY, 1998, Vol.5, No.3, p.177
      AU: Smith_TL

(9895)
      TI: Quantum mechanical calculations on biological systems
      AU: Friesner_RA, Beachy_MD
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, Vol.8, No.2,
          pp.257-262

(9896)
      TI: Theory of biomolecular recognition
      AU: McCammon_JA
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, Vol.8, No.2,
          pp.245-249

(9897)
      TI: Electrostatic effects in macromolecules: fundamental concepts
          and practical modeling
      AU: Warshel_A, Papazyan_A
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, Vol.8, No.2,
          pp.211-217

(9898)
      TI: Theory and simulation - Overview
      AU: Goodfellow_JM, Levy_RM
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, Vol.8, No.2,
          pp.209-210

(9899)
      TI: Protein hydration density: theory, simulations and
          crystallography
      AU: Pettitt_BM, Makarov_VA, Andrews_BK
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1998, Vol.8, No.2,
          pp.218-221

(98100)
      TI: H-H model potential for exchange-repulsion energy of methane dimer
      AU: Fraschini_E, Stone_AJ
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.8, pp.847-857

(98101)
      TI: Directional hydrogen bonding in the MM3 force field: II
      AU: Lii_JH, Allinger_NL
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.9, pp.1001-1016

(98102)
      TI: Averaged electron densities for averaged conformations
      AU: Mezey_PG
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.12, pp.1337-1344

(98103)
      TI: Low-barrier hydrogen bonds: ab initio and DFT investigation
      AU: Kumar_GA, Pan_Y, Smallwood_CJ, McAllister_MA
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.12, pp.1345-1352

(98104)
      TI: Crystal structure predictions for acetic acid
      AU: Mooij_WTM, vanEijck_BP, Price_SL, Verwer_P, Kroon_J
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.4, pp.459-474

(98105)
      TI: Combined ab initio empirical approach for optimization of Lennard-
          Jones parameters
      AU: Yin_DX, Mackerell_AD
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.3, pp.334-348

(98106)
      TI: Hydration of an alpha-helical peptide: comparison of theory and
          molecular dynamics simulation
      AU: Garcia_AE, Hummer_G, Soumpasis_DM
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.27, No.4,
          pp.471-480

(98107)
      TI: Ordered water in macromolecular structure
      AU: Karplus_PA, Faerman_C
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1994, Vol.4, No.5,
          pp.770-776

(98108)
      TI: Docking enzyme-inhibitor complexes using a preference-based
          free-energy surface
      AU: Wallqvist_A, Covell_DG
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1996, Vol.25, No.4,
          pp.403-419

(98109)
      TI: Empirical free energy calculations: a blind test and further
          improvements to the method
      AU: Novotny_J, Bruccoleri_RE, Davis_M, Sharp_KA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.268, pp.401-411

(98110)
      TI: Calculation of the free energy of association for protein
          complexes
      AU: Horton_N, Lewis_M
      JN: PROTEIN SCIENCE, 1992, Vol.1, No.1, pp.169-181

(98111)
      TI: A stable methyl phosphane oxide lithium amide complex: A structural 
          and MO calculational investigation of the mechanism of proton 
          abstraction by alkali metal reagents
      AU: Armstrong_DR, Davidson_MG, Davies_RP, Mitchell_HJ, Oakley_RM, 
          Raithby_PR, Snaith_R, Warren_S
      JN: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, Vol.35, 
          No.17, pp.1942-1944

(98112)
      TI: Modelling protein docking using shape complementarity, electrostatics
          and biochemical information
      AU: Gabb_HA, Jackson_RM, Sternberg_MJE
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1997, Vol.272, No.1, pp.106-120

(98113)
      TI: FGF BINDING AND FGF RECEPTOR ACTIVATION BY SYNTHETIC HEPARAN-DERIVED 
          DISACCHARIDES AND TRISACCHARIDES
      AU: ORNITZ_DM, HERR_AB, NILSSON_M, WESTMAN_J, SVAHN_CM, WAKSMAN_G
      JN: SCIENCE, 1995, Vol.268, No.5209, pp.432-436

(98114)
      TI: THE DEVELOPMENT OF A SIMPLE EMPIRICAL SCORING FUNCTION TO ESTIMATE 
          THE BINDING CONSTANT FOR A PROTEIN LIGAND COMPLEX OF KNOWN 3-
          DIMENSIONAL STRUCTURE
      AU: BOHM_HJ
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1994, Vol.8, No.3, 
          pp.243-256

(98115)
      TI: SHAPE INFORMATION FROM A CRITICAL-POINT ANALYSIS OF CALCULATED 
          ELECTRON-DENSITY MAPS - APPLICATION TO DNA-DRUG SYSTEMS
      AU: LEHERTE_L, ALLEN_FH
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1994, Vol.8, No.3, 
          pp.257-272

(98116)
      TI: Heparin structure and interactions with basic fibroblast growth 
          factor
      AU: Faham_S, Hileman_RE, Fromm_JR, Linhardt_RJ, Rees_DC
      JN: SCIENCE, 1996, Vol.271, No.5252, pp.1116-1120

(98117)
      TI: A re-estimation for the total numbers of protein folds and
          superfamilies
      AU: Wang_ZX
      JN: PROTEIN ENGINEERING, 1998, Vol.11, No.8, pp.621-626

(98118)
      TI: Main-chain conformational features at different conformations
          of the side-chains in proteins
      AU: Chakrabarti_P, Pal_D
      JN: PROTEIN ENGINEERING, 1998, Vol.11, No.8, pp.631-647

(98119)
      TI: Accuracy of electronic wave functions in quantum Monte Carlo: The
          effect of high-order correlations
      AU: Huang_CJ, Umrigar_CJ, Nightingale_MP
      JN: JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.107, No.8, pp.3007-3013

(98120)
      TI: Local control of peptide conformation: Stabilization of cis
          proline peptide bonds by aromatic proline interactions
      AU: Wu_WJ, Raleigh_DP
      JN: BIOPOLYMERS, 1998, Vol.45, No.5, pp.381-394

(98121)
      TI: Reconstructing the protein-water interface
      AU: Makarov_VA, Andrews_BK, Pettitt_BM
      JN: BIOPOLYMERS, 1998, Vol.45, No.7, pp.469-478



(98122)
      TI: Stick-slip phase transitions in confined solidlike films from an 
          equilibrium perspective
      AU: Bordarier_P, Schoen_M, Fuchs_AH
      JN: PHYSICAL REVIEW E, 1998, Vol.57, No.2 PtA, pp.1621-1635

(98123)
      TI: Rheology of model confined ultrathin fluid films .1. Statistical 
          mechanics of the surface force apparatus experiments
      AU: Bordarier_P, Rousseau_B, Fuchs_AH
      JN: JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.17, pp.7295-7302

(98124)
      TI: Temperature and density dependence of the self-diffusion coefficient 
          and Mori coefficients of Lennard-Jones fluids by molecular dynamics 
          simulation
      AU: Nuevo_MJ, Morales_JJ, Heyes_DM
      JN: PHYSICAL REVIEW E, 1997, Vol.55, No.4, pp.4217-4224

(98125)
      TI: Competitive solvation of K+ by benzene and water: Cation-pi
          interactions and pi-hydrogen bonds
      AU: Cabarcos_OM, Weinheimer_CJ, Lisy_JM
      JN: JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.108, No.13, pp.5151-5154

(98126)
      TI: X-ray crystal structure of a dipeptide-chymotrypsin complex in an
          inhibitory interaction
      AU: Kashima_A, Inoue_Y, Sugio_S, Maeda_I, Nose_T, Shimohigashi_Y
      JN: EUROPEAN JOURNAL OF BIOCHEMISTRY, 1998, Vol.255, No.1, pp.12-23

(98127)
      TI: Salt bridge interactions: Stability of the ionic and neutral
          complexes in the gas phase, in solution, and in proteins
      AU: Barril_X, Aleman_C, Orozco_M, Luque_FJ
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.32, No.1, pp.67-
          79

(98128)
      TI: A mean field model of ligand protein interactions: Implications for 
          the structural assessment of human immunodeficiency virus type 1 
          protease complexes and receptor-specific binding
      AU: Verkhivker_GM, Rejto_PA
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES 
          OF AMERICA, 1996, Vol.93, No.1, pp.60-64

(98129)
      TI: Mean field analysis of FKBP12 complexes with FK506 and rapamycin:
          Implications for a role of crystallographic water molecules in
          molecular recognition and specificity
      AU: Rejto_PA, Verkhivker_GM
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.28, No.3, pp.313-
          324

(98130)
      TI: The three-dimensional structure of shikimate kinase
      AU: Krell_T, Coggins_JR, Lapthorn_AJ
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.278, No.5, pp.983-997

(98131)
      TI: The mechanism of the elongation and branching reaction of poly(ADP-
          ribose) polymerase as derived from crystal structures and mutagenesis
      AU: Ruf_A, Rolli_V, deMurcia_G, Schulz_GE
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.278, No.1, pp.57-65

(98132)
      TI: Correlation of the enzyme activities of Bacillus stearothermophilus
          lactate dehydrogenase on three substrates with the results of
          molecular dynamics energy minimization conformational searching
      AU: Dafforn_TR, Badcoe_IG, Sessions_RB, ElHawrani_AS, Holbrook_JJ
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1997, Vol.29, No.2, pp.228-
          239

(98133)
      TI: SMoG: De novo design method based on simple, fast, and accurate free 
          energy estimates .2. Case studies in molecular design
      AU: DeWitte_RS, Ishchenko_AV, Shakhnovich_EI
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, Vol.119, No.20, 
          pp.4608-4617

(98134)
      TI: A new method for predicting binding free energy between
          receptor and ligand
      AU: Takamatsu_Y, Itai_A
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.33, No.1,
          pp.62-73

(98135)
      TI: Analytical shape computation of macromolecules: I. Molecular
          area and volume through alpha shape
      AU: Liang_J, Edelsbrunner_H, Fu_P, Sudhakar_PV, Subramaniam_S
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.33, No.1,
          pp.1-17

(98136)
      TI: Analytical shape computation of macromolecules: II.
          Inaccessible cavities in proteins
      AU: Liang_J, Edelsbrunner_H, Fu_P, Sudhakar_PV, Subramaniam_S
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1998, Vol.33, No.1,
          pp.18-29

(98137)
      TI: Electrostatic contributions to the stability of halophilic
          proteins
      AU: Elcock_AH, McCammon_JA
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.280, No.4, pp.731-748

(98138)
      TI: QUANTUM CRYSTALLOGRAPHY AND THE USE OF KERNEL PROJECTOR MATRICES
      AU: MASSA_L, HUANG_L, KARLE_J
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, No.S29, pp.371-384

(98139)
      TI: THE NATURE AND GEOMETRY OF INTERMOLECULAR INTERACTIONS BETWEEN
          HALOGENS AND OXYGEN OR NITROGEN
      AU: LOMMERSE_JPM, STONE_AJ, TAYLOR_R, ALLEN_FH
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118, No.13,
          pp.3108-3116

(98140)
      TI: SMoG: de Novo design method based on simple, fast, and accurate free
          energy estimates .1. Methodology and supporting evidence
      AU: DeWitte_RS, Shakhnovich_EI
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118, No.47,
          pp.11733-11744

(98141)
      TI: The chemical Hamiltonian approach for treating the BSSE problem of
          intermolecular interactions
      AU: Mayer_I
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.70, No.1,
          pp.41-63

(98142)
      TI: Density functional theory in relation to X-ray and neutron scattering
          experiments
      AU: March_NH
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.69, No.4, 
          pp.551-557
      

(98143)
      TI: Calculation of ligand binding free energies from molecular dynamics 
          simulations
      AU: Marelius_J, Hansson_T, Aqvist_J
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.69, No.1, 
          pp.77-88

(98144)
      TI: Ab initio and density functional theory studies of the catalytic 
          mechanism for ester hydrolysis in serine hydrolases
      AU: Hu_CH, Brinck_T, Hult_K
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.69, No.1, 
          pp.89-103

(98145)
      TI: Ab initio study of the structure of isocytosine-cytosine standard 
          Watson-Crick base pairs in the gas phase and in water
      AU: Zhanpeisov_NU, Leszczynski_J
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.69, No.1, 
          pp.37-47

(98146)
      TI: Life's other secret: The new mathematics of the living world -
          Stewart,I
      AU: Bray_D
      JN: NATURE, 1998, Vol.394, No.6692, pp.436-437

(98147)
      TI: Three-dimensional domain duplication, swapping and stealing
      AU: Heringa_J, Taylor_WR
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1997, Vol.7, No.3,
          pp.416-421

(98148)
      TI: Progress in protein structure prediction
      AU: Jones_DT
      JN: CURRENT OPINION IN STRUCTURAL BIOLOGY, 1997, Vol.7, No.3,
          pp.377-387

(98149)
      TI: Not your average density
      AU: Kleywegt_GJ, Read_RJ
      JN: STRUCTURE, 1997, Vol.5, No.12, pp.1557-1569

(98150)
      TI: Solution structure of the heparin-binding domain of vascular
          endothelial growth factor
      AU: Fairbrother_WJ, Champe_MA, Christinger_HW, Keyt_BA,
          Starovasnik_MA
      JN: STRUCTURE, 1998, Vol.6, No.5, pp.637-648

(98151)
      TI: The ab initio neon-water potential-energy surface and its
          relationship with the hydrophobic hydration shell
      AU: Bagno_A
      JN: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1998,
          Vol.94, No.17, pp.2501-2504

(98152)
      TI: Darwin and Mendel versus Watson and Crick
      AU: Pollack_R
      JN: FASEB JOURNAL, 1998, Vol.12, No.2, pp.149-150

(98153)
      TI: Peptide bonds revisited
      AU: Weiss_MS, Jabs_A, Hilgenfeld_R
      JN: NATURE STRUCTURAL BIOLOGY, 1998, Vol.5, No.8, p.676

(98154)
      TI: The energy landscape in non-biological and biological
          molecules
      AU: Frauenfelder_H, Leeson_DT
      JN: NATURE STRUCTURAL BIOLOGY, 1998, Vol.5, No.9, pp.757-759

(98155)
      TI: New techniques in structural NMR - anisotropic interactions
      AU: Prestegard_JH
      JN: NATURE STRUCTURAL BIOLOGY, 1998, Vol.5, No.SS, pp.517-522

(98156)
      TI: The instability of authorship: credit and responsibility
          in comtemporary biomedicine
      AU: Biagioli_M
      JN: FASEB JOURNAL, 1998, Vol.12, No.1, pp.3-16


(98157)
      TI: The conscious mind: in search of a fundamental theory -
          Chalmers,DJ
      AU: Gregory_F
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.66, No.1,
          pp.107-108

(98158)
      TI: A fair method for resetting the target in interrupted one-day
          cricket matches
      AU: Duckworth_FC, Lewis_AJ
      JN: JOURNAL OF THE OPERATIONAL RESEARCH SOCIETY, 1998, Vol.49,
          pp.220-227

(98159)
      TI: NMR methods blossom
      AU: Wilson_EK
      JN: CHEMICAL AND ENGINEERING NEWS, SEPT 28, 1998

(98160)
      TI: Protein structure prediction by threading. Why it works and
          why it does not.
      AU: Mirny_LA, Shakhnovich_EI
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.283, No.2, pp.507-526

(98161)
      TI: Electrostatic steering and ionic tethering in enzyme-ligand
          binding: Insights from simulations
      AU: Wade_RC, Gabdoulline_RR, Ludemann_SK, Lounnas_V
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1998, Vol.95, No.11, pp.5942-5949



(98162)
      TI: Computational biomolecular science
      AU: Wolynes_PG
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1998, Vol.95, No.11, p.5848

(98163)
      TI: The age of the universe, dark matter, and structure formation
      AU: Schramm_DN
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1998, Vol.95, No.1, p.1

(98164)
      TI: Research: Protein structure - Sieves in sequence
      AU: Fersht_AR
      JN: SCIENCE, 1998, Vol.280, No.5363, p.541

(98165)
      TI: Influence of environment on proton-transfer mechanisms in
          model triads from theoretical calculations
      AU: Li_GS, Maigret_B, Rinaldi_D, Ruizlopez_MF
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.15,
          pp.1675-1688

(98166)
      TI: Molecular quantum similarity measures as an alternative to log 
          p values in QSAR studies
      AU: Amat_L, CarboDorca_R, Ponec_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.14, 
          pp.1575-1583

(98167)
      TI: Assessing energy functions for flexible docking
      AU: Vieth_M, Hirst_JD, Kolinski_A, Brooks_CL
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.14, 
          pp.1612-1622      

(98168)
      TI: Automated docking using a Lamarckian genetic algorithm and an 
          empirical binding free energy function
      AU: Morris_GM, Goodsell_DS, Halliday_RS, Huey_R, Hart_WE, Belew_RK, 
          Olson_AJ
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.14,
          pp.1639-1662

(98169)
      TI: Pairwise calculation of protein solvent-accessible surface areas
      AU: Street_AG, Mayo_SL
      JN: FOLDING & DESIGN, 1998, Vol.3, No.4, pp.253-258

(98170)
      TI: Structural evidence for the aromatic-(i+1) amine hydrogen bond
          in peptides: L-Tyr-L-Tyr-L-Leu monohydrate
      AU: Steiner_T
      JN: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY,
          1998, Vol.54, No.Pt4, pp.584-588

(98171)
      TI: Structure of an enantiomeric protein, D-monellin at 1.8 angstrom
          resolution
      AU: Hung_LW, Kohmura_M, Ariyoshi_Y, Kim_SH
      JN: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1998,
          Vol.54, No.Pt4, pp.494-500

(98172)
      TI: Use of molecular overlap to predict intermolecular repulsion in
          N center dot center dot center dot H-O hydrogen bonds
      AU: Nobeli_I, Price_SL, Wheatley_RJ
      JN: MOLECULAR PHYSICS, 1998, Vol.95, No.3, pp.525-537

(98173)
      TI: Theoretical investigations of conformational aspects of polymorphism.
          Part 1: O-acetamidobenzamide
      AU: Buttar_D, Charlton_MH, Docherty_R, Starbuck_J
      JN: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1998, No.4, 
          pp.763-772

(98174)
      TI: Generation of crystal structures of acetic acid and its halogenated 
          analogs
      AU: Payne_RS, Roberts_RJ, Rowe_RC, Docherty_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.1, pp.1-20

(98175)
      TI: Predictions of crystal packings for uracil, 6-azauracil, and
          allopurinol: The interplay between hydrogen bonding and close packing
      AU: Price_SL, Wibley_KS
      JN: JOURNAL OF PHYSICAL CHEMISTRY A, 1997, Vol.101, No.11, pp.2198-2206

(98176)
      TI: Advancing beyond the atom-centered model in additive and
          nonadditive molecular mechanics
      AU: Dixon_RW, Kollman_PA
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, Vol.18, No. 13,
      pp.1632-1646

(98177)
      TI: Theoretical approaches to the study of non-bonded interactions
      AU: Price_SL
      JN: NATO ASI, 1998 in press

(98178)
      TI: Developing methods of crystal structure and polymorph prediction
      AU: Price_SL
      JN: NATO ASI, 1998 in press

(98179)
      TI: Intermolecular forces - from the molecular charge distribution
          to the molecular packing
      AU: Price_SL
      JN: in Theoretical Aspects and Computer Modelling (Ed Gavezzotti_A), 1997

(98180)
      TI: Towards more accurate model intermolecular potentials for
          organic molecules
      AU: Price_SL
      JN: REVIEWS IN COMPUTATIONAL CHEMISTRY, in press

(98181)
      TI: An ab initio study of the conformational preferences of Hoechst 33258
          in gas-phase and aqueous solution environments 
      AU: Aleman_C 
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1998, Vol.99, No.5, pp.312-319 

(98182)
      TI: Archetypal energy landscapes
      AU: Wales_DJ, Miller_MA, Walsh_TR
      JN: NATURE, 1998, Vol.394, No.6695, pp.758-760

(98183)
      TI: The measurement of molecular diversity by receptor site interaction
          simulation
      AU: Parks_CA, Crippen_GM, Topliss_JG
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1998, Vol.12, No.5, 
          pp.441-449

(98184)
      TI: THE RELAXATION OF MOLECULAR-CRYSTAL STRUCTURES USING A DISTRIBUTED
          MULTIPOLE ELECTROSTATIC MODEL
      AU: WILLOCK_DJ, PRICE_SL, LESLIE_M, CATLOW_CRA
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, Vol.16, No.5, pp.628-647

(98185)
      TI: Empirical scoring functions. II. The testing of an empirical
          scoring function for the prediction of ligand-receptor binding
          affinities and the use of Bayesian regression to improve the
          quality of the model
      AU: Murray_CW, Auton_TR, Eldridge_MD
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1998, Vol.12, No.5, 
          pp.503-519

(98186)
      TI: Feature trees: a new molecular similarity measure based on tree
          matching
      AU: Rarey_M, Dixon_JS
      JN: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1998, Vol.12, No.5, 
          pp.471-490

(98187)
      TI: A soft, mean-field potential derived from crystal contacts for
          predicting protein-protein interactions
      AU: Robert_CH, Janin_J
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.283, No.5, pp.1037-1047

(98188)
      TI: A single-crystal neutron diffraction refinement of benzamide at
          15 and 123 K
      AU: Gao_Q, Jeffrey_GA, Ruble_JR, McMullan_RK
      JN: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1991,
          Vol.47, pp.742-745

(98189)
      TI: Solid-state transformations and crystal structure analysis of
          alpha- and beta-o-acetamidobenzamide
      AU: Errede_LA, Etter_MC, Williams_RC, Darnauer_SM
      JN: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1981,
          pp.233-238

(98190)
      TI: Methylxanthines. I. Anhydrous theophylline
      AU: Ebisuzaki_Y, Boyle_PD, Smith_JA
      JN: ACTA CRYSTALLOGRAPHICA SECTION C, 1997, Vol.53, pp.777-779

(98191)
      TI: Ab inition study of the structure and tautomerism of internally
          hydrogen-bonded aromatic carbonyls: salicylamide, salicylic acid,
          and o-hydroxybenzoyl cyanide
      AU: Estevez_CM, Rios_MA, Rodriguez_J
      JN: STRUCTURAL CHEMISTRY, 1992, Vol3, No.6, p.381

(98192)
      TI: Molecular shape, shape of the geometrically active atomic
          states, and hybridization
      AU: Komninos_Y, Nicolaides_CA
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1999, Vol.71, No.1,
          pp.25-34

(98193)
      TI: AB-INITIO HARTREE-FOCK STUDY OF LITHIUM AND SODIUM SULFIDES - 
          ELECTRONIC AND SCATTERING PROPERTIES
      AU: AZAVANT_P, LICHANOT_A, RERAT_M, PISANI_C
      JN: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1994, Vol.50, 
          No.Pt3, pp.279-290

(98194)
      TI: Ab initio quantum mechanical study of the structure and stability of 
          the alkaline earth metal oxides and peroxides
      AU: Konigstein_M, Catlow_CRA
      JN: JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.140, No.1, pp.103-115

(98195)
      TI: An Hartree-Fock study of potassium adsorption in TIO_2 surfaces
      AU: Muscat_J, Harrison_NM, Thornton_G
      JN: PHYS. REV. B. submitted

(98196)
      TI: On the use of symmetry-adapted crystalline orbitals in SCF-LCAO 
          periodic calculations. I. The construction of the symmetrized 
          orbitals
      AU: ZicovichWilson_CM, Dovesi_R
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.67, No.5, 
          pp.299-309

(98197)
      TI: On the use of symmetry-adapted crystalline orbitals in SCF-LCAO 
          periodic calculations. II. Implementation of the self-consistent-
          field scheme and examples
      AU: ZicovichWilson_CM, Dovesi_R
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.67, No.5, 
          pp.311-320

(98198)
      TI: Three-dimensional Hartree-Fock crystal-orbital calculations on 
          conducting polymers: trans-polyacetylene and polythiophene
      AU: Starikov_EB
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.68, No.6, 
          pp.421-429

(98199)
      TI: Intramolecular hydrogen bonding in 2-hydroxybenzoyl compounds:
          infrared spectra and quantum chemical calculations
      AU: Lampert_H, Mikenda_W, Karpfen_A
      JN: JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, pp.7418-7425

(98200)
      TI: Internal vibrations of a molecule consisting of rigid segments.
          I. Non-interacting internal vibrations
      AU: He_XM, Craven_BM
      JN: ACTA CRYSTALLOGRAPHICA SECTION A-FUNDAMENTALS OF CRYSTALLOGRAPHY, 
          1993, Vol.49, pp.10-22

(9901)
      TI: Potential functions for describing intermolecular interactions in
          cyanoacetylene clusters
      AU: CabaleiroLago_EM, Rios_MA
      JN: JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.108, No.19, pp.8398-8406

(9902)
      TI: Counterpoise-corrected potential energy surfaces of simple H-
          bonded systems
      AU: Hobza_P, Havlas_Z
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1998, Vol.99, No.5-6, pp.372-377

(9903)
      TI: Complexes of ammonia with propane and cyclopropane: electrostatic
          guidelines for ab initio treatment
      AU: Gadre_SR, Bhadane_PK
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1998, Vol.100, No.5-6, pp.300-306

(9904)
      TI: C-H center dot center dot center dot O hydrogen bond involving
          proline residues in alpha-helices
      AU: Chakrabarti_P, Chakrabarti_S
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1998, Vol.284, No.4, pp.867-873

(9905)
      TI: The catalytic activity of xanthine oxidase: Mechanistic insights
          through computer modelling
      AU: Bray_MR, Deeth_RJ
      JN: JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1997, No.8,
          pp.1267-1268

(9906)
      TI: Determinants of strand register in antiparallel beta-sheets of
          proteins
      AU: Hutchinson_EG, Sessions_RB, Thornton_JM, Woolfson_DN
      JN: PROTEIN SCIENCE, 1998, Vol.7, No.11, pp.2287-2300

(9907)
      TI: Hydrophobicity regained
      AU: Karplus_PA
      JN: PROTEIN SCIENCE, 1997, Vol.6, No.6, pp.1302-1307

(9908)
      TI: Protein-protein recognition: Exploring the energy funnels near
          the binding sites
      AU: Zhang_C, Chen_J, DeLisi_C
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1999, Vol.34, No.2,
          pp.255-267

(9909)
      TI: Discovery of local packing motifs in protein structures
      AU: Jonassen_I, Eidhammer_I, Taylor_WR
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1999, Vol.34, No.2,
          pp.206-219

(9910)
      TI: Prediction and classification of alpha-turn types
      AU: Chou_KC
      JN: BIOPOLYMERS, 1997, Vol.42, No.7, pp.837-853

(9911)
      TI: Free energy of amide hydrogen bond formation in vacuum, in water, and
          in liquid alkane solution
      AU: BenTal_N, Sitkoff_D, Topol_IA, Yang_AS, Burt_SK, Honig_B
      JN: JOURNAL OF PHYSICAL CHEMISTRY B, 1997, Vol.101, No.3, pp.450-457

(9912)
      TI: On quantum molecular similarity measures (QMSM) and indicies (QMSI)
      AU: Carbo_R, Besalu_E, Amat_L, Fradera_X
      JN: JOURNAL OF MATHEMATICAL CHEMISTRY, 1996, Vol.19, pp.47-56

(9913)
      TI: Structural differences in D and L-monellin in the crystals of
          racemic mixture
      AU: Hung_LW, Kohmura_M, Ariyoshi_Y, Kim_SH
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.285, No.1, pp.311-321

(9914)
      TI: Long-range effects on dynamics in a temperature-sensitive mutant of trp
          repressor
      AU: Jin_LH, Fukayama_JW, Pelczer_I, Carey_J
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.285, No.1, pp.361-378

(9915)
      TI: Evolution of the archaeal rhodopsins: Evolution rate changes by
          gene duplication and functional differentiation
      AU: Ihara_K, Umemura_T, Katagiri_I, KitajimaIhara_T, Sugiyama_Y,
          Kimura_Y, Mukohata_Y
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.285, No.1, pp.163-174

(9916)
      TI: On the simple Michaelis-Menten mechanism for chemical reactions
      AU: delaSelva_SMT, Pina_E, GarciaColin_LS
      JN: JOURNAL OF MATHEMATICAL CHEMISTRY, 1996, Vol.19, pp.175-191

(9917)
      TI: Canonical partition function for the hydrogen atom in curved space
      AU: Blinder_SM
      JN: JOURNAL OF MATHEMATICAL CHEMISTRY, 1996, Vol.19, pp.43-46

(9918)
      TI: Three polymorphs of 2-amino-5-nitropyrimidine: experimental
          structures and theoretical predictions
      AU: Aakeroy_CB, Nieuwenhuyzen_M, Price_SL
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, Vol.120, 
          pp.8986-8993

(9919)
      TI: Polymorphs take shape
      AU: Blagden_N, Davey_R
      JN: CHEMISTRY IN BRITAIN, 1999, Vol.35, No.3, pp.44-47

(9920)
      TI: REPRESENTATION OF VANDERWAALS (VDW) INTERACTIONS IN MOLECULAR
          MECHANICS FORCE-FIELDS - POTENTIAL FORM, COMBINATION RULES, AND
          VDW PARAMETERS
      AU: HALGREN_TA
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, Vol.114, No.20,
          pp.7827-7843

(9921)
      TI: ADDITIVITY METHODS IN MOLECULAR POLARIZABILITY
      AU: MILLER_KJ
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, Vol.112, No.23,
          pp.8533-8542

(9922)
      TI: STRUCTURE AND BONDING IN THE FORMAMIDE CRYSTAL - A COMPLETE
          4TH-ORDER MANY-BODY PERTURBATION THEORETICAL-STUDY
      AU: SUHAI_S
      JN: JOURNAL OF CHEMICAL PHYSICS, 1995, Vol.103, No.16, pp.7030-7039

(9923)
      TI: Crystal packing without symmetry constraints: 1. Tests of a
          new algorithm for determining crystal structures by
          energy minimization
      AU: Gibson_KD, Scheraga_HA
      JN: JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.99, pp.3752-3764

(9924)
      TI: Analysis of structural characteristics of chemical compounds
          in a large computer-based file. Part II. Atom-centred fragments.
      AU: Adamson_GW, Lynch_MF, Town_WG
      JN: JOURNAL OF THE CHEMICAL SOCIETY C, 1971, pp.3702-3706

(9925)
      TI: Non-proline cis peptide bonds in proteins
      AU: Jabs_A, Weiss_MS, Hilgenfeld_R
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.286, No.1, pp.291-304

(9926)
      TI: The paradoxes of genetically modified foods
      AU: Dixon_B
      JN: BRITISH MEDICAL JOURNAL, 1999, Vol.318, pp.547-548

(9927)
      TI: The calculation of frequency-dependent polarizabilities using
          current density functional theory 
      AU: Ioannou_AG, Colwell_SM, Amos_RD 
      JN: CHEMICAL PHYSICS LETTERS, 1997, Vol.278, No.4-6, pp.278-284 

(9928)
      TI: Computational chemistry and the living world: from sequence to
          function
      AU: Lavery_R, Tomasi_J
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, p.1

(9929)
      TI: Theoretical investigation of histidine-tryptophan preferential
          interactions
      AU: Alagona_G, Ghio_C, Giolitti_A, Monti_S
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.143-150

(9930)
      TI: Prediction of stability changes upon single-site mutations
          using database-derived potentials
      AU: Gilis_D, Rooman_M
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.46-50

(9931)
      TI: C-H...O and C-H...N interactions in RNA structures
      AU: Brandl_M, Lindauer_K, Meyer_M, Suhnel_J
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.103-
          113

(9932)
      TI: Towards a theory of molecular recognition
      AU: LeGuenne_P
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.151-158

(9933)
      TI: Why betaine crystallizes in high local Cs symmetry. An ab initio
          MO and DFT study of anhydrous betaine and betaine monohydrate
      AU: Nyronen_TH, Suontamo_R, Pitkanen_I
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.209-214

(9934)
      TI: A general and fast scoring function for protein-ligand
          interactions: a simplified potential approach
      AU: Muegge_I, Martin_YC
      JN: JOURNAL OF MEDICINAL CHEMISTRY, 1999, Vol.42, pp.791-804

(9935)
      TI: Static and dynamic polarisabilities, Cauchy coefficients
          and their anisotropies: a comparison of standard methods
      AU: VanCaillie_CV, Amos_RD
      JN: CHEMICAL PHYSICS LETTERS, 1998, Vol.291, pp.71-77

(9936)
      TI: Effect of available volumes on radial distribution functions
      AU: Astley_T, Birch_GG, Drew_MGB, Rodger_PM, Wilden_GRH
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, Vol.19, No.3, pp.363-367
    
(9937)
      TI: A theoretical investigation of conformational aspects of
          polymorphism. Part 2. Diarylamines
      AU: Starbuck_J, Docherty_R, Charlton_MH, Buttar_D
      JN: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1999, No.4, 
          pp.677-691

(9938)
      TI: Ab initio calculations on uracil-water
      AU: vanMourik_T, Price_SL, Clary_DC
      JN: JOURNAL OF PHYSICAL CHEMISTRY A, 1999, Vol.103, pp.1611-1618
      
(9939)
      TI: Crystal packing without symmetry constraints: 2. Possible
          crystal packings of benzeneobtained by energy minimization
          from multiple starts
      AU: Gibson_KD, Scheraga_HA
      JN: JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.99, pp.3765-3773

(9940)
      TI: Culex pipiens in London Underground tunnels:
          differentiation between surface and subterranean
          populations
      AU: Katharine Byrne and Richard A. Nichols
      JN: HEREDITY, 1999, Vol.82, No.1, pp7-15

(9941)
      TI: Examining ligand-protein interactions with binding-energy
          landscapes
      AU: Rejto_PA, Bouzida_D, Verkhivker_GM
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.138-
          142

(9942)
      TI: Prediction of protein structure using a knowledge-based off-
          lattice united-residue force field and global optimization
          methods
      AU: Liwo_A, Pillardy_J, Kazmierkiewicz_R, Wawak_RJ, Groth_M,
          Czaplewski_C, Oldziej_S, Scheraga_HA
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.16-20

(9943)
      TI: Stabilization centers in various proteins
      AU: Dosztanyi_Z, Simon_I
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.27-32

(9944)
      TI: A statistical analytical approach to predict the secondary
          structure of proteins from amino acid sequence information
      AU: Tiwari_S, Reddy_BVB
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.41-45

(9945)
      TI: SeqFold - fully automated fold recognition and modeling
          software - evaluation and application
      AU: Olszewski_KA, Yan_L, Edwards_DJ
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.1-3, pp.57-61

(9946)
      TI: Protein-DNA interactions: A structural analysis
      AU: Jones_S, vanHeyningen_P, Berman_HM, Thornton_JM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.287, No.5, pp.877-896

(9947)
      TI: Correlation of observed fold frequency with the occurrence of
          local structural motifs
      AU: Salem_GM, Hutchinson_EG, Orengo_CA, Thornton_JM
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.287, No.5, pp.969-981

(9948)
      TI: Pairwise contact potentials are unsuitable for protein folding
      AU: Vendruscolo_M, Domany_E
      JN: JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.109, No.24, pp.11101-11108

(9949)
      TI: Development of an intermolecular potential function for
          interactions in formamide clusters based on ab initio
          calculations
      AU: CabaleiroLago_EM, Rios_MA
      JN: JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.110, No.14, pp.6782-6791

(9950)
      TI: Crystal chemistry and solvent effects in polymorphic
          systems - Sulfathiazole
      AU: Blagden_N, Davey_RJ, Lieberman_HF, Williams_L, Payne_R, Roberts_R,
          Rowe_R, Docherty_R
      JN: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1998,
          Vol.94, No.8, pp.1035-1044 

(9951)
      TI: Interaction energy anisotropy of the pyrrole dimer: ab initio
          theoretical study
      AU: Lukes_V, Breza_M, Biskupic_S
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.101, No.5, pp.319-324

(9952)
      TI: Demonstration of the parity-violating energy difference
          between enantiomers
      AU: SzaboNagy_A, Keszthelyi_L
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
          STATES OF AMERICA, 1999, Vol.96, pp.4252-4255

(9953)
      TI: Prebiotic cytosine synthesis: a critical analysis and
          implications for the origin of life
      AU: Shapiro_R
      JN: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED
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(9954)
      TI: Brown dwarfs: the stars that failed
      AU: Tinney_CG
      JN: NATURE, 1999, Vol.397, No.6714, pp.37-40 

(9955)
      TI: Automated analysis of interatomic contacts in proteins
      AU: Sobolev_V, Sorokine_A, Prilusky_J, Abola_EE, Edelman_M
      JN: BIOINFORMATICS, 1999, Vol.15, No.4, pp.327-332

(9956)
      TI: Knowledge-based interaction potentials for proteins
      AU: Rojnuckarin_A, Subramaniam_S
      JN: PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1999, Vol.36, No.1,
          pp.54-67

(9957)
      TI: Topologically partitioned dynamic polarizabilities using
          the theory of atoms in molecules
      AU: Hattig_C, Jansen_G, Hess_BA, Angyan_JG
      JN: CANADIAN JOURNAL OF CHEMISTRY, 1999, Vol.74, pp.976-987

(9958)
      TI: Intermolecular interaction energies by topologically
          partitioned electric properties. 1. Electrostatic and
          induction energies in one-centre and multicentre
          multipole expansions
      AU: Jansen_G, Hattig_C, Hess_BA, Angyan_JG
      JN: MOLECULAR PHYSICS, 1996, Vol.88, No.1, pp.69-72

(9959)
      TI: Intermolecular interaction energies by topologically
          partitioned electric properties. 2. Dispersion
          energies in one-centre and multicentre multipole expansions
      AU: Hattig_C, Jansen_G, Hess_BA, Angyan_JG
      JN: MOLECULAR PHYSICS, 1996, Vol.88, No.1, pp.69-72

(9960)
      TI: Electron density as a descriptor of thermal molecular size
      AU: Bentley_J
      JN: JOURNAL OF PHYSICAL CHEMISTRY A, submitted

(9961)
      TI: Anisotropic dispersion forces in methane mixtures
      AU: Fowler_PW, Lazzeretti_P, Zanasi_R
      JN: MOLECULAR PHYSICS, 1989, Vol.68, No.4, pp.853-865

(9962)
      TI: An approximate formula for the intermolecular Pauli repulsion 
          between closed shell molecules
      AU: Jensen_JH, Gordon_MS
      JN: MOLECULAR PHYSICS, 1996, Vol.89, No.5, pp.1313-1325

(9963)
      TI: The solvation of sodium ions in water clusters: Intermolecular 
          potentials for Na+-H2O and H2O-H2O
      AU: Wheatley_RJ
      JN: MOLECULAR PHYSICS, 1996, Vol.87, No.5, pp.1083-1116

(9964)
      TI: A new intermolecular potential for hydrazine clusters: 
          Structures and spectra
      AU: Beu_TA, Buck_U, Siebers_JG, Wheatley_RJ
      JN: JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.17, pp.6795-6805

(9965)
      TI: A STUDY OF SHORT-RANGE REPULSIONS
      AU: BOHM_HJ, AHLRICHS_R
      JN: JOURNAL OF CHEMICAL PHYSICS, 1982, Vol.77, No.4, pp.2028-2034

(9966)
      TI: Nature of nucleic acid-base stacking: Nonempirical ab initio
          and empirical potential characterization of 10 stacked base
          dimers. Comparison of stacked and H-bonded base pairs 
      AU: Sponer_J, Leszczynski_J, Hobza_P 
      JN: JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, No.13, pp.5590- 5596 

(9967)
      TI: H-BONDED AND STACKED DNA-BASE PAIRS - CYTOSINE DIMER - AN
          AB- INITIO 2ND-ORDER MOLLER-PLESSET STUDY 
      AU: HOBZA_P, SPONER_J, POLASEK_M 
      JN: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, Vol.117, No.2,
          pp.792-798 

(9968)
      TI: SuperStar: A knowledge-based approach for identifying
          interaction sites in proteins
      AU: Verdonk_ML, Cole_JC, Taylor_R
      JN: JOURNAL OF MOLECULAR BIOLOGY, 1999, Vol.289, No.4, pp.1093-1108

(9969)
      TI: The topology of catchment regions of potential energy
          hypersurfaces
      AU: Mezey_PG
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.102, No.1-6, pp.279-284

(9970)
      TI: Generalized extended empirical bond-order dependent force
          fields including nonbond interactions
      AU: Che_JW, Cagin_T, Goddard_WA
      JN: THEORETICAL CHEMISTRY ACCOUNTS, 1999, Vol.102, No.1-6, pp.346-354

(9971)
      TI: Potential polymorphs of aspirin
      AU: Payne_RS, Rowe_RC, Roberts_RJ, Charlton_MH, Docherty_R
      JN: JOURNAL OF COMPUTATIONAL CHEMISTRY, 1999, Vol.20, No.2, pp.262-273

(JBOM17)
SATIS: Atom Typing from Chemical Connectivity
Mitchell_JBO, Alex_A, Snarey_M
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, Vol.39, No.4, pp.751-757
doi: 10.1021/ci9904214

(JBOM18)
BLEEP - Potential of mean force describing protein-ligand interactions: I. Generating potential
Mitchell_JBO, Laskowski_RA, Alex_A, Thornton_JM
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1999, Vol.20, No.11, pp.1165-1176
doi: 10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A
(JBOM19) BLEEP - Potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data Mitchell_JBO, Laskowski_RA, Alex_A, Forster_MJ, Thornton_JM JOURNAL OF COMPUTATIONAL CHEMISTRY, 1999, Vol.20, No.11, pp.1177-1185 doi: 10.1002/(SICI)1096-987X(199908)20:11<1177::AID-JCC8>3.0.CO;2-0
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