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  <doc>
    <id>4242</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2013-09-11</completedDate>
    <publishedDate>2013-09-11</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Markov State Models for Rare Events in Molecular Dynamics</title>
    <abstract language="eng">Rare but important transition events between long lived states are a key feature of many molecular systems. In many cases the computation of rare event statistics by direct molecular dynamics (MD) simulations is infeasible even on the most powerful computers because of the immensely long simulation timescales needed. Recently a technique for spatial discretization of the molecular state space designed to help overcome such problems, so-called Markov State Models (MSMs), has attracted a lot of attention. We review the theoretical background and algorithmic realization of MSMs and illustrate their use by some numerical examples. Furthermore we introduce a novel approach to using MSMs for the eﬃcient solution of optimal control problems that appear in applications where one desires to optimize molecular properties by means of external controls.</abstract>
    <identifier type="issn">1438-0064</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-42420</identifier>
    <enrichment key="SourceTitle">Appeared in: Entropy (spec. issue)  16 (2013) 258-286</enrichment>
    <author>Marco Sarich</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Ralf Banisch</author>
    <author>Carsten Hartmann</author>
    <author>Christof Schütte</author>
    <series>
      <title>ZIB-Report</title>
      <number>13-52</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>rare events</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Markov state models</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>long timescales</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>optimal control</value>
    </subject>
    <collection role="msc" number="49M29">Methods involving duality</collection>
    <collection role="msc" number="60J28">Applications of continuous-time Markov processes on discrete state spaces</collection>
    <collection role="msc" number="60J35">Transition functions, generators and resolvents [See also 47D03, 47D07]</collection>
    <collection role="msc" number="93E20">Optimal stochastic control</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/4242/ZIB-Report13-52.pdf</file>
  </doc>
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