Repository: Freie Universität Berlin, Math Department

A multiscale perturbation expansion approach for Markov state modeling of non-stationary molecular dynamics

Koltai, P. and Schütte, Ch. (2018) A multiscale perturbation expansion approach for Markov state modeling of non-stationary molecular dynamics. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 16 (4). pp. 1455-1485. ISSN 1540-3459 (Submitted)

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Official URL: https://epubs.siam.org/doi/10.1137/17M1146403

Abstract

We investigate metastable dynamical systems subject to non-stationary forcing as they appear in molecular dynamics for systems driven by external fields. We show, that if the strength of the forcing is inversely proportional to the length of the slow metastable time scales of the unforced system, then the effective behavior of the forced system on slow time scales can be described by a low-dimensional reduced master equation. Our construction is explicit and uses the multiscale perturbation expansion method called two-timing, or method of multiple scales. The reduced master equation—a Markov state model—can be assembled by constructing two equilibrium Markov state models; one for the unforced system, and one for a slightly perturbed one.

Item Type:Article
Subjects:Mathematical and Computer Sciences
Mathematical and Computer Sciences > Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:2335
Deposited By: BioComp Admin
Deposited On:26 Mar 2019 12:38
Last Modified:26 Mar 2019 12:38

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