St Andrews 2013

Venue: The University of St Andrews, School of Chemistry, Purdie Lecture Theatres B and C

The one-day ScotCHEM Computational Chemistry Symposium on Friday 14 June was preceded by a half-day CCP5 Workshop on the afternoon of Thursday 13 June:

Download the full programme & abstracts booklet.

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Thursday 13 June 2013

CCP5 Workshop: Modelling the Chemistry and Biochemistry of Condensed Phases

14:00 Welcome

14:15 – Dr. Tanja van Mourik The 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.

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

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

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

15:30 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