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General Information |
Programme at a Glance |
| Wednesday 5th April | |
| 11:00 - 14:00 | Registration: Alcuin Foyer |
| 13:00 - 14:00 | Lunch |
| 14:00 - 14:20 | Leo Caves Introduction |
| Timescales and Pathways | |
| Chair: Leo Caves | |
| 14:20 - 15:10 | Ron Elber, Cornell University Long time dynamics of biomolecules using the stochastic path approach |
| 15:10 - 16:00 | John Straub, Boston University Direct computation of long time processes in peptides and proteins |
| 16:00 - 16:30 | Tea |
| Chair: Charles Brooks III | |
| 16:30 - 17:20 | Stefan Fischer, University of Heidelberg Molecular kinematics: essential motion and energetics of slow (>1 microsecond) processes in proteins |
| 17:20 - 18:10 | Konrad Hinsen, CNRS, Orleans Analysis of collective motions in proteins and nucleic acids using simplified models |
| 18:10 - 18:30 | Oliver Smart, University of Birmingham Path energy minimization: a method for the simulation of substantial conformational transitions of biomolecules |
| 19:00 - 20:00 | Dinner |
| 20:00 - 23:00 | Drinks reception and vendor expo, Alcuin College foyer and JCR |
| Thursday 6th April | |
| Equilibria and Folding | |
| Chair: Martin Karplus | |
| 08:30 - 09:20 |
Lorna Smith, University of Oxford Characterisation of denatured and partially folded protein conformation |
| 09:20 - 10:10 | Charles L Brooks III, TSRI Protein folding landscapes, mechanism and kinetics: insights from theory and simulation |
| 10:10 - 10:30 | Mario Compiani, University of Camerino The diffusion-collision model as a tool to predict the folding times of proteins |
| 10:30 - 11:00 | Coffee |
| Chair: Leonor Cruzeiro-Hansson | |
| 11:00 - 11:50 | Peter Wolynes, University of Illinois Pure and applied protein folding kinetics |
| 11:50 - 12:40 | Rudolf Rigler, Karolinska Institute Spectroscopy of single biomolecules: the fluctuating enzyme |
| 12:40 - 13:00 | Aaron Dinner, University of Oxford Prediction of protein folding rates |
| 13:00 - 14:00 | Lunch |
| Chair: Hans Frauenfelder | |
| 14:00 - 14:50 | Wilfred van Gunsteren, ETH Zurich Computer simulation of the reversible folding of peptides |
| 14:50 - 15:40 | Michael Schaefer, University of Strasbourg Structural and thermodynamic characterisation of polypeptides by computer simulation: helices, beta-hairpins and chameleons |
| 15:40 - 16:30 | Leonor Cruzeiro-Hansson, Herriot-Watt
University Vibrational energy transfer as the first step in protein function |
| 16:30 - 19:00 | Tea and posters (Chemistry A102) |
| 19:00 - 20:00 | Dinner |
| The British Biophysical Society Lecture | |
| 20:30 - 21:30 |
Hans Frauenfelder, Los Alamos National Laboratory Complexity in protein dynamics and protein reactions |
| Friday 7th April | |
| Reaction, Diffusion and Recognition | |
| Chair: John Straub | |
| 08:30 - 09:20 | Ian Hillier, University of Manchester What can QM/MM calculations tell us about enzyme reactions? |
| 09:20 - 10:10 | Simon Phillips, University of Leeds Towards a movie of catalysis in copper amine oxidases |
| 10:10 - 10:30 | Anna Gorokhov Mechanism of enzymatic sulfuryl transfer |
| 10:30 - 11:00 | Coffee |
| Chair: Ron Elber | |
| 11:00 - 11:50 | Herman JC Berendsen, University of Groningen Diffusion limited enzyme catalysis: lecithin into phospholipase A2 |
| 11:50 - 12:40 | Andrew McCammon, University of California, San
Diego Dynamics of molecular recognition |
| 12:40 - 13:00 | Gennady Verkhivker, Agouron Unravelling principles of molecular recognition and drug discovery by elucidating binding energy landscapes: similarities with protein folding and beyond |
| 13:00 - 14:00 | Lunch |
| Chair: Peter Kollman | |
| 14:00 - 14:50 | Benoit Roux, University of Montreal Simulating the flow of ions across membrane channels |
| 14:50 - 15:40 | RJP Williams, University of Oxford Coupling between electron and proton energies in proteins |
| 15:40 - 16:00 | Mark Sansom, University of Oxford MD simulations of dynamic hinges in transmembrane helices from ion channels - towards a model of channel gating? |
| 16:00 - 19:00 | Tea and posters |
| 17:30 - 18:30 | MGMS AGM, Chemistry A101 |
| 19:00 | Coach departs for National Railway Museum |
| 19:00 - 23:00 | Conference Dinner |
| Saturday 8th April | |
| Manipulation, Cost and transfer | |
| Chair: Wilfred van Gunsteren | |
| 08:30 - 09:20 | Hermann Gaub, University of Munich Single molecule force spectroscopy: Subsequent unfolding of individual domains in single proteins |
| 09:20 - 10:10 | Klaus Schulten, University of Illinois Urbana-Champaign Steered molecular dynamics to study biopolymer association and stretching |
| 10:10 - 10:30 | Steven Hayward, University of East Anglia Predicting protein domain motions |
| 10:30 -11:00 | Coffee |
| Chair: RJP Williams | |
| 11:00 - 11:50 | Peter Kollman, University of California,
San Francisco Molecular dynamics simulations on protein and nucleic acid systems: Entering the era of structure and free energy |
| 11:50 - 12:40 | Bernie Brooks, NIH Examining Complex Processes and Reactions |
| 12:40 - 13:00 | Mark Rodger, University of Warwick A microscopic look at hydrophobic hydration |
| 13:00 - 14:00 | Lunch |
| Chair:Herman Berendsen | |
| 14:00 - 14:50 | Justin Molloy,University of York Use of optical tweezer techniques to probe the mechanism of energy transduction of single molecular motors |
| 14:50 - 15:40 | Martin Karplus, University of Strasbourg/Harvard
Perspectives on biomolecular simulations |
| 15:40 - 16:20 | General Discussion |
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Depart
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