<?xml version="1.0" encoding="utf-8"?>
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  <doc>
    <id>7014</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1455</pageFirst>
    <pageLast>1485</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>16</volume>
    <type>article</type>
    <publisherName>SIAM</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2018-10-02</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A multiscale perturbation expansion approach for Markov state modeling of non-stationary molecular dynamics</title>
    <abstract language="eng">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.</abstract>
    <parentTitle language="eng">SIAM J. Multiscale Model. Simul.</parentTitle>
    <identifier type="doi">10.1137/17M1146403</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="AcceptedDate">2018-08-15</enrichment>
    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-64868</enrichment>
    <author>Péter Koltai</author>
    <submitter>Paulina Bressel</submitter>
    <author>Christof Schütte</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <collection role="projects" number="MODAL-MedLab">MODAL-MedLab</collection>
    <collection role="projects" number="MOL-ANALYSIS">MOL-ANALYSIS</collection>
    <collection role="projects" number="MODAL-Gesamt">MODAL-Gesamt</collection>
  </doc>
</export-example>
