München 2004 – scientific programme

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SYND: Nonequilibrium Dynamics of Biomolecules

SYND 2: Sitzung 2

SYND 2.4: Invited Talk

Thursday, March 25, 2004, 18:00–18:30, HS 332

Molecular dynamics simulation of single molecule force probe experiments — •Helmut Grubmüller — Theoretical and Computational Biophysics Department, Max-Planck-Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Gẗtingen, GERMANY

Computer simulations of the atomistic dynamics induced by force probe experiments like atomic force microscopy or optical tweezers can provide a microscopic picture of these processes. Typically, however, the experimental and simulation time scales differ by orders of magnitude. Therefore, in order to enable comparison with measured forces, computed forces have to be rescaled to the much slower experimental time scale. To this aim, we present a non-equilibrium statistical mechanis approach and apply it to force probe simulation on biomolecules.