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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  <dc:creator>Taylor, Corey John</dc:creator>
  <dc:creator>Schönberger, Nora</dc:creator>
  <dc:creator>Laníková, Alice</dc:creator>
  <dc:creator>Patzschke, Michael</dc:creator>
  <dc:creator>Drobot, Björn</dc:creator>
  <dc:creator>Žídek, Lukáš</dc:creator>
  <dc:creator>Lederer, Franziska</dc:creator>
  <dc:date>2021-01-28</dc:date>
  <dc:description>All simulation, quantum chemical, experimental and publication data for publication "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC"

Computational data is comprised of simulation inputs/outputs/trajectories/restarts and quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15. 

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

Raw ITC data is included here.

Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.

Classical simulations: CHARMM 43b1
QMMM simulations: CHARMM 38b1/Turbomole 7.3.1
DFT: Turbomole 7.3.1</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/774</dc:identifier>
  <dc:identifier>10.14278/rodare.774</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:774</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-32196</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-32165</dc:relation>
  <dc:relation>doi:10.14278/rodare.773</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>QMMM</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:subject>MD</dc:subject>
  <dc:subject>ITC</dc:subject>
  <dc:subject>NMR</dc:subject>
  <dc:title>Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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