Programme and abstracts

Download the complete Programme & Abstracts booklet.

Talks by theme


K1: Jan H. Jensen (University of Copenhagen, Denmark):
Quantum Biochemistry
C1: Richard H. Henchman (University of Manchester, UK)
Predicting the Energy of Solutions, Complexes and Flexible Molecules
C2: David S. Palmer (University of Strathclyde, Glasgow, UK)
Solvation Thermodynamics of Biomolecules from the Integral Equation Theory of Molecular Liquids
I1: Jochen Blumberger (University College London, UK):
Molecular simulation of electron transport through a deca-heme bacterial nano-wire protein
C3: Juan A. Bueren-Calabuig (University of Edinburgh, UK):
Impact of ligand binding on the N-terminal MDM2 lid dynamics: An accelerated molecular dynamics/umbrella sampling approach
I2: Chris Oostenbrink (University of Natural Resources and Life Sciences BOKU, Vienna, Austria):
Free-energy calculations for ligand binding: Pathways and promiscuity

Computational techniques in drug design

K2: Darren Green (GlaxoSmithKline, Stevenage, UK):
Computational Chemistry in Drug Discovery - Where Next?
C4: Mark Mackey (Cresset, Litlington, UK)
Analysing selectivity through multi-dimensional activity cliff analysis
C5: Armelle Le Gall (GlaxoSmithKline, Stevenage, UK):
Improving Induced-Fit Docking
I3: Julien Michel (University of Edinburgh, UK):
Role of water in the thermodynamic signature of host/guest binding: Lessons from model cavities
C6: Steve Maginn (Cambridge Crystallographic Data Centre, UK):
A Knowledge-Based Approach to Assessing Propensity for Polymorphism in the Pharmaceutical Crystalline Solid Form

Materials for life

K3: George C. Schatz (Northwestern University, Evanston, IL, USA):
Using self-assembly to make functional optical materials
C7: J. R. Webb (University of Warwick, UK):
Molecular Dynamics Investigation of Biomolecule-Diamond Interactions
I4: Rebecca Notman (University of Warwick, UK):
Structure and Mechanical Properties of Keratin Dimers in Complex Environments
C8: Brendan J. Howlin (University of Surrey, UK):
Computer aided design of synthetic polymers Can we really do it?
I5: Gábor Csányi (University of Cambridge, UK):
C9: Robert J. Deeth (University of Warwick, UK):
First Principles Prediction of the Dielectric Tensor for the Spin Crossover Prussian Blue Analogue CsFe[Cr(CN)6]

Molecular catalysis

K4: Markus Reiher (ETH Zürich, Switzerland):
How predictive is quantum chemistry for small molecule activation?
C10: Andrei Pisliakov (University of Dundee, UK):
Mechanisms of Proton Transfer in Respiratory Enzymes of the Heme-Copper Oxidase Superfamily
I6: Johannes Kästner (University of Stuttgart, Germany):
Quantum Mechanical Tunneling of Atoms in Astrochemical Reactions
C11: Michael Bühl (University of St. Andrews, UK):
Computational insights into the mechanism of alcohol decarbonylation at a homogeneous Ru catalyst
I7: S. C. Lynn Kamerlin (University of Uppsala, Sweden):
Probing Evolution in the Alkaline Phosphatase Superfamily

Venue information

  • Most conference events (registration, lectures, poster sessions) take place in the McCance Building, Room 301, or in the adjacent conservatory.
  • WiFi access on campus is provided through eduroam. Please register and activate your eduroam account with your home institution before the conference. Alternatively, free public WiFi is provided by "The Cloud", for which you can sign up at any time on site.
  • Poster boards are A0 portrait.

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