January 28, 2021 Dataset Open Access

Taylor, Corey John; Schönberger, Nora; Laníková, Alice; Patzschke, Michael; Drobot, Björn; Žídek, Lukáš; Lederer, Franziska

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  <identifier identifierType="DOI">10.14278/rodare.774</identifier>
  <creators>
    <creator>
      <creatorName>Taylor, Corey John</creatorName>
      <givenName>Corey John</givenName>
      <familyName>Taylor</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2535-9514</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Schönberger, Nora</creatorName>
      <givenName>Nora</givenName>
      <familyName>Schönberger</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-1117-5167</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Laníková, Alice</creatorName>
      <givenName>Alice</givenName>
      <familyName>Laníková</familyName>
      <affiliation>Masaryk University</affiliation>
    </creator>
    <creator>
      <creatorName>Patzschke, Michael</creatorName>
      <givenName>Michael</givenName>
      <familyName>Patzschke</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3125-1278</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Drobot, Björn</creatorName>
      <givenName>Björn</givenName>
      <familyName>Drobot</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-1245-0466</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Žídek, Lukáš</creatorName>
      <givenName>Lukáš</givenName>
      <familyName>Žídek</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8013-0336</nameIdentifier>
      <affiliation>Masaryk University</affiliation>
    </creator>
    <creator>
      <creatorName>Lederer, Franziska</creatorName>
      <givenName>Franziska</givenName>
      <familyName>Lederer</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-0452-3242</nameIdentifier>
    </creator>
  </creators>
  <titles>
    <title>Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2021</publicationYear>
  <subjects>
    <subject>QMMM</subject>
    <subject>DFT</subject>
    <subject>MD</subject>
    <subject>ITC</subject>
    <subject>NMR</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2021-01-28</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/774</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-32196</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-32165</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.773</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;All simulation, quantum chemical, experimental and publication&amp;nbsp;data for publication &amp;quot;Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC&amp;quot;&lt;/p&gt;

&lt;p&gt;Computational data is comprised of simulation inputs/outputs/trajectories/restarts and&amp;nbsp;quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;Raw NMR data is uploaded to the Biological Magnetic Resonance Bank (https://bmrb.io/) with accession numbers&amp;nbsp;50633-36. Outputs from post-processing are included here.&lt;/p&gt;

&lt;p&gt;Raw ITC data is included here.&lt;/p&gt;

&lt;p&gt;Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.&lt;/p&gt;

&lt;p&gt;Classical simulations: CHARMM 43b1&lt;br&gt;
QMMM simulations: CHARMM 38b1/Turbomole 7.3.1&lt;br&gt;
DFT: Turbomole 7.3.1&lt;/p&gt;</description>
  </descriptions>
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