Mean field approximation in conformation dynamics

DOI10.1137/080745262MaRDI QIDQ3549910zbMATH OpenOpenAlexFDO

Authors Oliver Junge, Péter Koltai, Gero Friesecke

Publication date 30 March 2010

Published in Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0907.1844

zbMATH Keywords

conformation dynamicsmean field approximationMolecular dynamicstransfer operator

Mathematics Subject Classification ID

Computational methods for ergodic theory (approximation of invariant measures, computation of Lyapunov exponents, entropy, etc.) (37M25) Numerical problems in dynamical systems (65P99) Atomic physics (81V45) Disordered systems (random Ising models, random Schrödinger operators, etc.) in equilibrium statistical mechanics (82B44)

Abstract: We propose a new approach to the transfer operator based analysis of the conformation dynamics of molecules. It is based on a statistical independence ansatz for the eigenfunctions of the operator related to a partitioning into subsystems. Numerical tests performed on small systems show excellent qualitative agreement between mean field and exact model, at greatly reduced computational cost.

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