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:

ScotCHEM Sasol