<?xml version="1.0" encoding="utf-8"?>
<export-example>
  <doc>
    <id>679</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2002-03-15</completedDate>
    <publishedDate>2002-03-15</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Characterization of Transition States in Conformational Dynamics using Fuzzy Sets</title>
    <abstract language="eng">Recently, a novel approach for the analysis of molecular dynamics on the basis of a transfer operator has been introduced. Therein conformations are considered to be disjoint metastable clusters within position space of a molecule. These clusters are defined by almost invariant characteristic functions that can be computed via {\em Perron Cluster} analysis. The present paper suggests to replace crisp clusters with {\em fuzzy} clusters, i.e. to replace characteristic functions with membership functions. This allows a more sufficient characterization of transiton states between different confor conformations and therefore leads to a better understanding of molecular dynamics. Fur thermore, an indicator for the uniqueness of metastable fuzzy clusters and a fast algorithm for the computation of these clusters are described. Numerical examples are included.</abstract>
    <identifier type="serial">02-12</identifier>
    <identifier type="opus3-id">680</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-6791</identifier>
    <author>Marcus Weber</author>
    <author>Tobias Galliat</author>
    <series>
      <title>ZIB-Report</title>
      <number>02-12</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>biochemical conformations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>conformational dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>molecular dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>cluster analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>transition states</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>fuzzy sets</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="03E72">Fuzzy set theory</collection>
    <collection role="msc" number="62H30">Classification and discrimination; cluster analysis [See also 68T10]</collection>
    <collection role="msc" number="92-08">Computational methods</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/679/ZR-02-12.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/679/ZR-02-12.pdf</file>
  </doc>
</export-example>
