The Effect of Fast Scales on the Macroscopic Dynamics
of Biomolecular Systems

 

CHRISTOF SCHÜTTE
Department of Mathematics and Computer Science
Free University of Berlin
Berlin 14195, Germany
schuette@math.fu-berlin.de

[ slides ]

Abstract:

Molecular dynamics can be understood as a tremendous multiscale problem with many nonlinearly coupled temporal and spatial scales. The function of many important biomolecules comes from their dynamical properties and their ability to make statistically rare switches between different conformations. In this sense, the macroscopically relevant dynamical behavior is given by conformation dynamics, i.e., the transition processes (its rates and pathways) between the conformations. The influence of the fastest and shortest scales on this conformation dynamics is the main topic of this talk: It will be demonstrated that almost every kind of effect is possible. Furthermore, it will be illustrated how free energy landscapes can be designed to cover the collective effects, when these constructions fail, and how they may be corrected.

[ abstract ]