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  <doc>
    <id>713</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2002-12-03</completedDate>
    <publishedDate>2002-12-03</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A Comparison of Related Concepts in Computational Chemistry and Mathematics</title>
    <abstract language="eng">This article studies the relation of the two scientific languages Chemistry and Mathematics via three selected comparisons: (a) QSSA versus dynamic ILDM in reaction kinetics, (b) lumping versus discrete Galerkin methods in polymer chemistry, and (c) geometrical conformations versus metastable conformations in drug design. The common clear message from these comparisons is that chemical intuition may pave the way for mathematical concepts just as chemical concepts may gain from mathematical precisioning. Along this line, significant improvements in chemical research and engineering have already been possible -- and can be further expected in the future from the dialogue between the two scientific languages.</abstract>
    <identifier type="serial">02-46</identifier>
    <identifier type="opus3-id">714</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-7138</identifier>
    <enrichment key="SourceTitle">Appeared in: Chemistry amd Mathematics: Two Scientific Languages of the 12st Century. Nova Acta Leopoldina NF Bd. 88, Nr. 330, 2003, pp. 51-66</enrichment>
    <author>Peter Deuflhard</author>
    <series>
      <title>ZIB-Report</title>
      <number>02-46</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>dimension reduction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>model reduction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>QSSA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ILDM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>reaction kinetics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>polyreaction kinetics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Hamilton systems</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>conformations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>metastability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>d</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="65L05">Initial value problems</collection>
    <collection role="msc" number="65L07">Numerical investigation of stability of solutions</collection>
    <collection role="msc" number="65L99">None of the above, but in this section</collection>
    <collection role="msc" number="65P10">Hamiltonian systems including symplectic integrators</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/713/ZR-02-46.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/713/ZR-02-46.pdf</file>
  </doc>
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