Symposium Programme
The one-day ScotCHEM Computational Chemistry Symposium on Friday 14 June will be preceded by a half-day CCP5 Workshop on the afternoon of Thursday 13 June:Programme and abstracts: Download pdf
Thursday 13 June 2013
CCP5 Workshop: Modelling the Chemistry and Biochemistry of Condensed Phases
cancelled
Prof. Marie-Pierre Gaigeot (University of Evry, France),
cancelled
14:00 Welcome
14:15 Dr. Tanja van Mourik (University of St. Andrews),
The mutagenic action of 5-bromouracil.
14:45 Dr. Carole Morrison (University of Edinburgh),
Modelling photochemical reactions in
condensed matter. Applications in time-resolved diffraction.
15:15 Prof. Christine Orengo (University College London),
Shifts in catalytic residues in enzyme families during evolution.
15:45 Coffee/tea
16:15 Prof. Barbara Kirchner (University of Bonn, Germany),
Understanding ionic (and molecular) liquids from theoretical methods
17:00 Dr. Barbara Holtz (Materials Design S.A.R.L.),
Industrial applications of computational materials science
17:20 Wine reception and network event to promote women in science
Friday 14 June 2013:
ScotCHEM Computational Chemistry Symposium
9:30 Registration
10:30 Plenary lecture:
Prof. Tim Clark (Universities of Portsmouth and Erlangen-Nürnberg, Germany),
Anisotropic intermolecular interactions
11:20 Adam Kirrander (University of Edinburgh),
New light sources and exotic quantum states
11:50 Linus Johannissen (University of Manchester),
How does flavin reduction drive domain motion in human cytochrome P450 reductase?
12:10 Ling Ge (NSCCS, Imperial College London)
EPSRC UK National Service for Computational Chemistry Software
12:30 Lunch
13:30 James McDonagh (University of St Andrews),
Predictions of Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules
14:00 Sven Tobisch (Sasol/University of St Andrews),
Role of Lewis acids in the tungsten imido mediated dimerisation of olefins
14:30 David Cheung (University of Strathclyde),
Simulation of complex molecules at interfaces
15:00 Coffe/tea
15:30 David McKay (Heriot-Watt University), Computational Studies of Catalytic Hydrodefluorination at Ru(II) N-Heterocyclic Carbene Complexes
16:00 Jun Cheng (University of Cambridge/University of Aberdeen),
Proton coupled electron transfer in water photo-oxidation at TiO2 water interface
16:30 - 18:00 Poster session
Venue: School of Chemistry, Purdie Lecture Theatres B and C
Sponsors of the 2013 Symposium:
CCP5 Workshop: Modelling the Chemistry and Biochemistry of Condensed Phases
Friday 14 June 2013:
ScotCHEM Computational Chemistry Symposium
9:30 Registration10:30 Plenary lecture: Prof. Tim Clark (Universities of Portsmouth and Erlangen-Nürnberg, Germany), Anisotropic intermolecular interactions
11:20 Adam Kirrander (University of Edinburgh), New light sources and exotic quantum states
11:50 Linus Johannissen (University of Manchester), How does flavin reduction drive domain motion in human cytochrome P450 reductase?
12:10 Ling Ge (NSCCS, Imperial College London) EPSRC UK National Service for Computational Chemistry Software
12:30 Lunch
13:30 James McDonagh (University of St Andrews), Predictions of Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules
14:00 Sven Tobisch (Sasol/University of St Andrews), Role of Lewis acids in the tungsten imido mediated dimerisation of olefins
14:30 David Cheung (University of Strathclyde), Simulation of complex molecules at interfaces
15:00 Coffe/tea
15:30 David McKay (Heriot-Watt University), Computational Studies of Catalytic Hydrodefluorination at Ru(II) N-Heterocyclic Carbene Complexes
16:00 Jun Cheng (University of Cambridge/University of Aberdeen), Proton coupled electron transfer in water photo-oxidation at TiO2 water interface
16:30 - 18:00 Poster session
Venue: School of Chemistry, Purdie Lecture Theatres B and C
Sponsors of the 2013 Symposium:
