Berlin 2008 – scientific programme

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SYMP: Symposium Computational Soft matter physics

SYMP 1: Computational soft matter physics

SYMP 1.2: Invited Talk

Thursday, February 28, 2008, 10:00–10:30, H 0105

Hydrodynamic Effects on Molecular Motion — •Raymond Kapral — Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, ON M5S 3H6, Canada

Modelling the dynamics of complex systems is a challenging task for computer simulation since physically relevant distance and time scales are often very long. This fact has stimulated the development of a variety of different coarse-grain molecular dynamics methods that attempt to bridge gap between short and long scales. In this talk I will discuss multiparticle collision (MPC) dynamics. MPC dynamics introduces a simple coarse grain model for collisions that retains the most important features of full molecular dynamics, namely, it conserves mass, momentum and energy, and preserves phase space volumes. Because of its simplicity, the statistical mechanics of systems with such dynamics can be analyzed in detail, the macroscopic laws can be derived and transport properties can be computed easily. MPC dynamics can be combined with molecular dynamics to study polymer, biomolecular and colloidal systems, as well as a variety of other systems, including chemically reacting systems. Since momentum is conserved, the dynamics automatically accounts for hydrodynamic interactions among the solute molecules dissolved in the MPC solvent. The following topics will be discussed using hybrid MD-MPC dynamics that combines MD of the solute molecules, interacting with the solvent molecules through intermolecular forces, with MPC dynamics for the solvent molecules: analysis of the hydrodynamic interactions between a pair of nanoparticles; hydrodynamic effects on polymer collapse; and hydrodynamic interactions in the hinge motions of proteins induced by ligand binding and product release.