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  <doc>
    <id>687</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>2002-04-11</completedDate>
    <publishedDate>2002-04-11</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">From Molecular Dynamics to Conformational Dynamics in Drug Design</title>
    <abstract language="eng">Computational drug design studies molecular recognition in the {\em virtual lab}. The arising Hamiltonian dynamics is known to be chaotic and ill-conditioned already after picoseconds, whereas times are $msec$ up to $min$. Classical molecular dynamics with long term trajectory computation gives, at best, information about time and statistical ensemble averages. The present paper surveys a recent new modeling approach called {\em conformational dynamics}, which is due to the author and Ch. Schütte. This approach achieves information about the dy time scales by telescoping a short term deterministic model with a statistical model. Examples of small biomolecules are included.</abstract>
    <identifier type="serial">02-20</identifier>
    <identifier type="opus3-id">688</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-6878</identifier>
    <enrichment key="SourceTitle">Appeared in: M. Kirkilionis, S. Krömker, R. Rannacher, F. Toni (eds.) Trends in Nonlinear Analysis. Springer 2003, pp. 269-288</enrichment>
    <author>Peter Deuflhard</author>
    <series>
      <title>ZIB-Report</title>
      <number>02-20</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>molecular dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>conformational dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>drug design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Hamiltonian dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>almost invariant sets</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>transition operator</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Markov chain</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Perro</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="62P10">Applications to biology and medical sciences</collection>
    <collection role="msc" number="65C05">Monte Carlo methods</collection>
    <collection role="msc" number="65F15">Eigenvalues, eigenvectors</collection>
    <collection role="msc" number="65L05">Initial value problems</collection>
    <collection role="msc" number="65L08">Improperly posed problems</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmed">Computational Medicine</collection>
    <collection role="persons" number="deuflhard">Deuflhard, Peter</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/687/ZR-02-20.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/687/ZR-02-20.pdf</file>
  </doc>
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