member expertise

Jamshed Anwar, University of Bradford - molecular simulations of membranes; drug and gene delivery; free energy calculations; and phase equilibra

Stefan Auer, University of Leeds - phase transitions, nucleation, colloids, polymers, peptides, proteins, membranes, computer simulations

Perdita Barran, University of Edinburgh - use of a combination of experimental gas phase techniques, molecular modelling and solution chemistry methods to interrogate conformations of proteins, peptides and other natural products

Neil Berry, University of Liverpool - structure and ligand based drug design; modelling reaction mechanisms

Robert Best, University of Cambridge - protein folding, protein-nucleic acid interactions, helix-coil transition, transition-path sampling, reaction co-ordinates

Phil Biggin, University of Oxford - computational studies of receptors, in particular ionotrophic glutamate and nicotinic acetylcholine receptors

Veronica Brazdova, University College London - DFT, linear scaling DFT, biosystems

David Burke, University of Cambridge - bioinformatics: fold recognition; homology modelling; drug design

Leo Caves, University of York - structure, mechanics and functional relationships of biomolecules; simulation of complex biosystems; methods and tools for exploratory data analysis and visualisation for biosystems

Peter Coveney, University College London - theoretical and computational science;, atomistic, mesoscale and multiscale modelling;, statistical mechanic;, high performance computing and visualisation

Andrew Dalby, University of Oxford - molecular dynamics models of protein folding diseases; stochastic simulations; network models; SNP modelling

Rob Deeth, University of Warwick - modelling transition metal centres in biological systems

Nora de Leeuw, University College London - modelling bone tissues, collagen, apatite material, bio-glasses

Christopher Dobson, University of Cambridge - investigating structures and properties of biological molecules using both experimental and computational techniques

Paul Driscoll, MRC National Institute for Medical Research - NMR Spectroscopy of proteins

Jon Essex, University of Southampton - protein conformational change; molecular recognition and free energy calculations; the membrane environment; methodological improvements

Jonathan Goodman, University of Cambridge - investigation of organic reactivity and structure using both experimental and computational methods; development of chemical informatics techniques to help this process

Guy Grant, University of Cambridge - reduced dimension representations of protein structure;calculation of biological reduction potentials

Paul Grosvenor, Queen Mary, University of London - protein function prediction of unannotated hydrolases from pathogenic bacteria

Sarah Harris, University of Leeds - thermodynamics of complex biomolecules from a physical point of view; quantum information

Steven Hayward, University of East Anglia - molecular dynamics simulations; protein domain motions

John Helliwell, University of Manchester - Crystallography, biophysics, structural chemistry, proteins, lectins, enzymes, synchrotron radiation, neutron sources

Richard Henchman, University of Manchester - free energy; solvation and binding; sampling methods

Jonathan Hirst, University of Nottingham - ab initio calculations of the electronic excited states of molecules; electronic structure and circular dichroism of proteins; vibrational spectroscopy of proteins; protein folding and evolution; bioinformatics; computer-aided drug design; molecular dynamics simulations

Steve Homans, University of Leeds - using NMR and molecular modelling to study structure, dynamics and thermodynamics of ligand-protein interactions

David Huggins, University of Cambridge - molecular design, MMPBSA calculations, software development, fragment screenning

Syma Khalid, University of Southampton - atomistic and coarse grain simulations of biological molecules and systems

Paul King, Birkbeck College, University of London - drug design based on methods of quantum mechanics and molecular simulation; development of methods for the determination of free energy from computer simulation; design and simulation of modified DNA sequences as potential therapeutic agents

Andreas Kukol, University of Hertfordshire - structure and function of membrane proteins; biosensors for label free detection; molecular modelling; computational biochemistry; site-specific infrared dichroism; ATR-FTIR spectroscopy

Charlie Laughton, University of Nottingham - Drug-DNA recognition; protein flexibility and ligand recognition; interactions between DNA and protein; new simulation and analysis methods

Frederic Leymarie, Goldsmiths College - 3D visualisation for proteomics, 3D shape representation, computational evolution

Chris Lorenz, Kings College London - use of molecular dynamics simulations to study the behaviour of proteins near interfaces

Lora Mak, Institute of Food Research, Norwich - computational chemical systems biology, cheminformatics, structural bioinformatics, natural products

Fred Manby, University of Bristol - electronic structure theory, QM/MM, simulation

Andrew Martin, University College London - antibody sequence, structure and function; effects of mutations on protein structure and function; protein modelling

John Mitchell, University of Cambridge - enzyme catalysis, protein-ligand interactions, molecular evolution, prediction of solubility and other molecular properties

Carla Molteni, Kings College London - condensed matter theory; first principles and classical molecular dynamics simulations of materials and biomolecules; excitation in polymers and photoactive proteins; mutagenesis computer experiements in ligand-gated ion channels

Richard Morris, John Innes Centre, Norwich - protein structure and function; pattern recognition; kinetics; biological pattern formation

Adrian Mulholland, University of Bristol - modelling biological molecules; simulating enzyme-catalysed reactions

Agnes Noy, University of Sheffield - DNA dynamics, course grained DNA

Emanuele Paci, University of Leeds - protein folding, unfolding, aggregation

Roger Parker, Institute of Food Research, Norwich - biopolymer interactions; polyelectrolyte interactions; multiscale modelling

Mike Payne, University of Cambridge - quantum mechanical simulations

James Platts, University of Cardiff - theoretical studies of hydrogen bonding and other intermolecular interactions; prediction of solvation and transport of pharmaceutical and industrial compounds; theoretical investigation of bonding and reactivity

Nick Quirke, Imperial College - nanomaterials, nanotoxicity, molecular dynamics

Chris Reynolds, University of Essex - development of methods in computational chemistry and bioinformatics including electrostatics, polarization, docking and hybrid QM/MM methods; to study G-protein coupled receptors, protein folding and transition metal based anti-cancer drugs

Dave Ritchie, University of Aberdeen - bioinformatics, chemoinformatics, systems biology, computational biology, protein docking

Mark Sansom, University of Oxford - ion channels and membrane proteins: simulations, modelling and bioinformatics

Hans Martin Senn, University of Glasgow - enzymatic reaction mechanisms; first-principles and QM/MM molecular dynamics; sampling techniques and free-energy calculations; modelling of solvation effects; computational transition-metal and organometallic chemistry, homogeneous catalysis

Richard Sessions, University of Bristol - free energy calculations; simulation software development; protein folding; homology modelling; protein-ligand docking

Paul Sherwood, Daresbury Laboratory - quantum chemical and QM/MM method development, with application to biological and inorganic catalytic systems

Chris-Kriton Skylaris, University of Southampton - computational study of properties and processes in materials, with particular emphasis on nanostructures and biological molecules; development of theory and computer algorithms for large-scale quantum mechanical calculations as well as QM/MM

Bill Smith, Daresbury Laboratory - molecular simulation of materials and biomolecular systems; DL_POLY

Lorna Smith, University of Oxford - protein structure and folding; non-native protein conformations; MD simulations

Mike Sutcliffe, University of Manchester - biological processes mediated by proteins: biological catalysis, electron transfer, protein transfer, ion transport

Katherine Thompson, Birkbeck College, University of London - excited states of nucleic acids and proteins; reactions of biomolecules

Irina Tikhonova, Queens University Belfast - molecular modelling, computer-aided drug design, MD, QSAR, GPCRs

Maya Topf, Birkbeck College - computational structural biology, molecular dynamics, comparative modelling, docking

Peter Varnai, University of Sussex - computational biophysics, free energy calculations, conformational changes in DNA

David Wales, University of Cambridge - energy landscapes, rare events, global optimisation

Jim Warwicker, University of Manchester - structural bioinformatics; modelling pH dependence; modelling redox potential

Ian Williams, University of Bath - Mechanism, catalysis, solvation, isotope effects; glycosides; methyl transfer

Mark Williams, Birkbeck College, University of London - protein-ligand interactions; drug design; free energy; stochastic simulation methods; macromolecular assemblies; the extended interface

Martyn Winn, STFC Daresbury Laboratory - epidermal growth factor receptors, coarse-grained simulation, experimental determination of structure

Mire Zloh, School of Pharmacy, University of London, UK - molecular dynamics and modelling; design of biodegradable polymers; mechanism of MDR inhibition; ligand-polymer interactions

Vildan Adar, Hacettepe University, Turkey - MD simulation, computational studies, drug design

Canan Atilgan, Sabanci University, Istanbul, Turkey - polymer and protein dynamics; theoretical and computational investigation of complex molecular systems

Marc Baaden, IBPC, France - membrane proteins, enzyma catalysis, virtual reality, molecular dynamics

Nathan Baker, Washington University in St Louis, US - computational solvation and electrostatics, membrane biophysics, statistical mechanics

Alexandre Bonvin, Utrecht University, The Netherlands - protein structure and dynamics; biomolecular interactions; NMR spectroscopy; Structural Biology

Ramon Crehuet, Institute for Advanced Chemistry of Catalunya, Spain - enzyme catalysis, dynamics-function relationships in enzymes, biological chemistry

Tim Clark, University of Erlangen-Nuremberg - signal transduction, enzyme reaction mechanisms

Odon Farkas, Eotvos University, Budapest, Hungary - modelling large molecules; numerical methods and program development in the field of geometry optimization; conformational analysis by computational and chiroptical methods; distance geometry problems in chemical structure determination

Mario Fragata, University of Quebec at Trois-Rivieres, Canada - biological electron transfer in photosynthesis

Jiali Gao, University of Minnesota, US - development of novel combined QM/MM methods to study chemical and biological reactions; understanding the origin of enzyme catalysis; modelling the diffusion and interactions of macromolecular particles in cellular environment

Alfonso Garcia-Sosa, University of Tartu, Estonia - computer-aided drug discovery and design, biomolecular simulation

Jan Jensen, University of Copenhagen, Denmark - biomolecular modelling, structural bioinformatics, QM/MM

Johannes Kästner University of Stuttgart, Germany - QM/MM, geometry optimization of large systems, umbrella sampling / umbrella integration

Bogdan Lesyng, University of Warsaw, Poland - structure and function of biomolecules; free energy simulations

David Lloyd, Trinity College Dublin, Ireland - use of structure and ligand-based design technologies to rationally tailor small molecules for the modulation of therapeutically relevant biological macromolecules enzymes and receptors

Alessio Lodola, University of Parma, Italy - drug design, QSAR, biomolecular simulation

Fabio Mammano, University of Padua, Italy - gap junction channels

Andy McCammon, University of California at San Diego, US - molecular dynamics; brownian dynamics; atomistic and course-grained models

Bruce Milne, University of Porto, Portugal - protein kinase C, marine natural products, classical molecular dynamics, DFT/TD-DFT

Stefano Moro, University of Padova, Italy - molecular modelling, drug design, QSAR, virtual screening

Craig Morton, St Vincents Institute, Australia - modelling and simulation of protein-ligand interactions; crystallography; NMR, drug design

Cameron Mura, University of Virginia, US - crystallography, molecular biophysics, structural and computational biology of protein/RNA complexes

Modesto Orozco, University of Barcelona, Spain - methodological developments; studies on small models; studies on proteins; studies on nucleic acids; bioinformatics

Angel Ortiz, Autonomous University of Madrid, Spain - computational genomics; structural bioinformatics; receptor-based drug design

Dietmar Paschek, University of Dortmund, Germany - protein folding, solvent mediated interactions

Richard Sadus, Swinbourne University of Technology, Australia - use of Monte Carlo, equilibrium molecular dynamics and non-equilibrium molecular dynamics techniques to provide fundamental insights into natural phenomena at the atomic level, e.g. phase equilibria, transport phenomena and nanotechnology

Tamar Schlick, New York University, US - understanding how the structure and motion of complex biological systems regulates fundamental biological functions; large-scale and long-time simulation studies; energetics and reaction kinetics

Anna Shestopalova, National Academy of Scienes of Ukraine, Ukraine - molecular dynamics and monte carlo simulations; phsycial properties and hydration of DNA; DNA-ligand interaction; drug design

Pedro Silva, Universidade Fernando Pessoa, Portugal - DFT investigations of enzyme reaction mechanisms, homology modelling

Christopher Smith, University of California, San Diego, US - DNA/peptide sequence analysis

Tereza Soares, Pacific Northwest National Lab - MD simulations of lipopolysaccarides and enzyme confinement

Jan Steyaert, Vriji Universiteit Brussel, Belgium - investigating structure and properties of proteins, particularly enzymes using experimental and computational approaches

Renjith Thomas, St Berchmans College, Kerala, India - quantum mechanical calculations; modelling of biological systems; chemoinformatics

Chandra Verma, Bioinformatics Insitute, Singapore - MD simulations; protein, peptide and small molecule design; structure, function and dynamics of biomolecules

Candice Viddal, University of Manitoba, Canada - MD simulations for free energy calculations, enzyme cataysis

Wolfgang Wenzel, Institute for Nanotechnology, Karlsruhe, Germany - protein folding; protein structure prediction; protein-protein docking; protein-ligand docking; drug discovery; bionanomaterials

Chung Wong, University of Missouri-Saint Louis, US - niomolecular simulations, computer-aided molecular design, protein kinases and phosphates

Tom Woolf, Johns Hopkins University, US - membrane protein structure and function; G-protein coupled receptors; new methods for sampling bio-molecular systems; mean field representations of the lipid environment