Poster Open Access

Conformational Network and Residence Time Estimation of Trypsin-Benzamidine Unbinding Pathways

Dickson, Alex; Lotz, Samuel D.


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<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.161574</identifier>
  <creators>
    <creator>
      <creatorName>Dickson, Alex</creatorName>
      <givenName>Alex</givenName>
      <familyName>Dickson</familyName>
      <affiliation>Michigan State University</affiliation>
    </creator>
    <creator>
      <creatorName>Lotz, Samuel D.</creatorName>
      <givenName>Samuel D.</givenName>
      <familyName>Lotz</familyName>
      <affiliation>Michigan State University</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Conformational Network And Residence Time Estimation Of Trypsin-Benzamidine Unbinding Pathways</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2016</publicationYear>
  <subjects>
    <subject>ligand-binding</subject>
    <subject>residence-time</subject>
    <subject>markovian-state-model</subject>
    <subject>trypsin</subject>
    <subject>WExplore</subject>
    <subject>weighted-ensemble</subject>
    <subject>molecular-dynamics</subject>
    <subject>drug-binding</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2016-10-18</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Poster</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/161574</alternateIdentifier>
  </alternateIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;In this poster we present results from molecular dynamics sampling of benzamidine unbinding from trypsin. We give background on the weighted ensemble technique used (WExplore) and the Markovian state model construction. Our network shows three unique unbinding pathways including a never before observed unbinding pathway. We also estimate residence time to within one order of magnitude to the experimental value.&lt;/p&gt;</description>
  </descriptions>
</resource>
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