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  <doc>
    <id>1318</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2011-06-22</completedDate>
    <publishedDate>2011-06-22</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Soft Versus Hard Metastable Conformations in Molecular Simulations</title>
    <abstract language="eng">Particle methods have become indispensible in conformation dynamics to&#13;
compute transition rates in protein folding, binding processes and&#13;
molecular design, to mention a few.&#13;
Conformation dynamics requires at a decomposition of a molecule's position&#13;
space into metastable conformations.   &#13;
 In this paper, we show how this decomposition&#13;
can be obtained via the design of either  ``soft'' or ``hard''&#13;
molecular conformations.&#13;
We show, that the soft approach results in a larger metastabilitiy of&#13;
the decomposition and is thus more advantegous. This is illustrated&#13;
by a simulation of Alanine Dipeptide.</abstract>
    <identifier type="serial">11-27</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-13189</identifier>
    <submitter>Konstantin Fackeldey</submitter>
    <author>Konstantin Fackeldey</author>
    <author>Susanna Röblitz</author>
    <author>Olga Scharkoi</author>
    <author>Marcus Weber</author>
    <series>
      <title>ZIB-Report</title>
      <number>11-27</number>
    </series>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Proteins, Conformation Space, Meshfree Methods</value>
    </subject>
    <collection role="ccs" number="G.">Mathematics of Computing</collection>
    <collection role="pacs" number="30.00.00">ATOMIC AND MOLECULAR PHYSICS</collection>
    <collection role="msc" number="65-XX">NUMERICAL ANALYSIS</collection>
    <collection role="msc" number="92-XX">BIOLOGY AND OTHER NATURAL SCIENCES</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="persons" number="susanna.roeblitz">Röblitz, Susanna</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/1318/ZR-11-27.pdf</file>
  </doc>
</export-example>
