Repository: Freie Universität Berlin, Math Department

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

Zhang, W. and Schütte, Ch. (2017) Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics. Entropy, 19 (7). p. 367.

Full text not available from this repository.

Official URL:


Many interesting rare events in molecular systems, like ligand association, protein folding or conformational changes, occur on timescales that often are not accessible by direct numerical simulation. Therefore, rare event approximation approaches like interface sampling, Markov state model building, or advanced reaction coordinate-based free energy estimation have attracted huge attention recently. In this article we analyze the reliability of such approaches. How precise is an estimate of long relaxation timescales of molecular systems resulting from various forms of rare event approximation methods? Our results give a theoretical answer to this question by relating it with the transfer operator approach to molecular dynamics. By doing so we also allow for understanding deep connections between the different approaches. Keywords: molecular dynamics; eigenproblem; effective dynamics; Galerkin method; variational approach; Markov state model; reaction coordinate

Item Type:Article
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:2239
Deposited By: BioComp Admin
Deposited On:26 Feb 2018 11:02
Last Modified:26 Feb 2018 11:02

Repository Staff Only: item control page