John von Neumann Institute for Computing (NIC)

Computational Soft Matter: From Synthetic Polymers to Proteins edited by Norbert Attig Helmut Grubmuller

Winter School, 29 February - 6 March 2004 Gustav-Stresemann-lnstitut, Bonn, Poster Abstracts

organized by John von Neumann Institute for Computing Johannes Gutenberg University of Max Planck Institute for Biophysical Chemistry, Gottingen Max Planck Institute for Polymer Research, Mainz

NIC Series Volume 22

ISBN 3-00-012374-1 Programme

Computational Soft Matter: From Synthetic Polymers to Proteins

NIC Winter School

29 February - 6 March 2004 Gustav-Stresemann-Institut, Bonn, Germany

Monday, 1 March

09:00-10:30 Daan Frenkel Introduction to Monte Carlo Methods 10:30-11:00 Coffee Break 11:00-12:30 Jorg Baschnagel Monte Carlo Simulation of Polymers: Coarse-Grained Models 12:30-13:30 Lunch Break 13:30-15:00 Mike P. Allen Introduction to Molecular Dynamics Simulations 15:00-15:30 Coffee Break 15:30-17:00 Christian Holm Dealing with Long Range Interactions: Polyelectrolytes Tuesday, 2 March

09:00-10:30 Wolfgang Paul Chemically Realistic Simulations of Polymer Melts: Equilibration Is- sues and the Study of Relaxation Processes 10:30-11:00 Coffee Break

11:00-12:30 Burkhard Diinweg Advanced Simulations for Hydrodynamic Problems: Lattice Boltzmann and Dissipative Particle Dynamics 12:30-13:30 Lunch Break 13:30-21:30 Excursion to the Research Centre Jiilich Gerhard Gompper Soft Matter Research in Jiilich Thomas Lippert The John von Neumann Institute for Computing Bernd Mohr Parallel Programming Models and Tools Reception and Dinner at the See-Casino

Wednesday, 3 March 09:00-10:30 Klaus Schulten Protein Mechanics 10:30-11:00 Coffee Break 11:00-12:30 Alan E.Mark Simulating Self-Organization in Peptide and Lipid Systems 12:30-13:30 Lunch Break 13:30-15:00 Poster Session A 15:00-15:30 Coffee Break 15:30-17:00 Friederike Schmid Surfactants at Interfaces: Simulation of Structure and Phase Behavior

Thursday, 4 March 09:00-10:30 Alexander Grosberg Statistical Mechanics Approach to Protein Folding 10:30-11:00 Coffee Break 11:00-12:30 Kurt Kremer Entangled Polymers: Dynamics and Structure Property Relations 12:30-13:30 Lunch Break 13:30-15:00 Poster Session B 15:00-15:30 Coffee Break 15:30-17:00 Helmut G. Grubmiiller Molecular Machines Friday, 5 March 09:00-10:30 Mike P. Allen Liquid Crystal Systems 10:30-11:00 Coffee Break 11:00-12:30 Cameron F. Abrams Inhomogeneous Coarse-Graining of Polymers and Polymer/Metal In- terfaces 12:30-13:30 Lunch Break 13:30-15:00 Ole G. Mouritsen A Lattice Model Approach to Biomembranes 15:00-15:30 Coffee Break 15:30-17:00 Marcus Mtiller Phase Behavior and Chain Conformations in Polymer Blends and Copolymer Mesophases