Dataset Open Access
Taylor, Corey John; Schönberger, Nora; Laníková, Alice; Patzschke, Michael; Drobot, Björn; Žídek, Lukáš; Lederer, Franziska
<?xml version='1.0' encoding='utf-8'?> <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">10.14278/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"><p>All simulation, quantum chemical, experimental and publication&nbsp;data for publication &quot;Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC&quot;</p> <p>Computational data is comprised of simulation inputs/outputs/trajectories/restarts and&nbsp;quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15.&nbsp;</p> <p>Raw NMR data is uploaded to the Biological Magnetic Resonance Bank (https://bmrb.io/) with accession numbers&nbsp;50633-36. Outputs from post-processing are included here.</p> <p>Raw ITC data is included here.</p> <p>Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.</p> <p>Classical simulations: CHARMM 43b1<br> QMMM simulations: CHARMM 38b1/Turbomole 7.3.1<br> DFT: Turbomole 7.3.1</p></description> </descriptions> </resource>
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