Organizer:
Mike Sutcliffe (University of Manchester, UK)
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Session 1
Chair: Mike Sutcliffe (University of Manchester, UK)
10:30 - 11:30 Registration with coffee/tea
11:30 - 11:35 Welcome and introduction from the organizer
Simulation: historical picture and future perspectives
Plenary lecture: Wilfred van Gunsteren (ETH Zurich, Switzerland)
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Session 2
Chair: Carol Robinson (University of Cambridge, UK)
Exploring protein folding landscapes: from ensembles to single molecule methods
Sheena Radford (University of Leeds, UK)
Simultaneous determination of protein structure and dynamics
Michele Vendruscolo (University of Cambridge, UK)
pH-dependent conformational change of a flavivirus fusion protein
Selected oral communication - Daniela Mueller (University of Groningen, The Netherlands)
Molecular dynamics study of chemically engineered GFP mutants: comparison of intramolecular FRET efficiency
Selected oral communication - Felicity Mitchell (University of Manchester, UK)
15:10 - 15:40 Coffee/tea break
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Session 3
Chair: Mark Sansom (University of Oxford, UK)
Atomistic insights into the origin of the temperature dependence of kinetic isotope effects and H-tunnelling in enzyme systems revealed through experimental studies and biomolecular simulation
Nigel Scrutton (University of Manchester, UK)
Computational enzymology: insights into the mechanisms of biological catalysts from modelling
Adrian Mulholland (University of Bristol, UK)
Structure-based estimation of enzyme kinetic parameters for systems biology
Selected oral communication - Matthias Stein (EML Research gGmbH, Germany)
17:20 - 19:20 Poster session with drinks reception and networking session - Drinks reception sponsored by Chemical Computing Group
20:00 - 23:00 Meeting dinner
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Session 4
Chair: Mike Sternberg (Imperial College London, UK)
Tuesday 11 September 2007
Membrane proteins: insights from coarse-grained MD simulations
Mark Sansom (University of Oxford, UK)
Managing and sharing experimental data: standards, tools and pitfalls
Norman Paton (University of Manchester, UK)
Exploiting protein flexibility in the structure-based design of selective kinase inhibitors
Selected oral communication - Michael Mazanetz (University of Nottingham, UK)
10:40 - 11:10 Coffee/tea break
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Session 5
Chair: Richard Bryce (University of Manchester, UK)
Tuesday 11 September 2007
Solution structure determinations of human and chimaeric antibodies by solution scattering, ultracentrifugation and constrained molecular modelling
Steve Perkins (University College London, UK)
Docking and protein crystallography ¿ a double feedback loop
Marcel Verdonk (Astex Therapeutics Ltd, Cambridge, UK)
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Session 6
Chair: Sheena Radford (University of Leeds, UK)
Tuesday 11 September 2007
Computational studies on the function and activity of biomolecules
Mike Sternberg (Imperial College London, UK)
Subunit architecture of multiprotein complexes - Insights from mass spectrometry of intact complexes
Carol Robinson (University of Cambridge, UK)
Summary and closing remarks
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