Force field parameter sets for 16 tetrahydroquinoline ligands

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Publication date
2022-03-08
Creators
Hirst, Jonathan
Rogers, David
Guest, Ellen
Fernandes da Silva Filho, Arnaldo
Falcone Pin, Bruno
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Description
Force field parameter sets for free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.
External URI
DOI
Subjects
  • Chemistry, Physical and theoretical
  • Molecular dynamics
  • CGenFF, GAFF, force field, molecular dynamics
  • Physical sciences::Chemistry::Physical chemistry
  • Q Science::QD Chemistry::QD450 Physical and theoretical chemistry
Divisions
  • University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Deposit date
2022-03-08
Corporate creators
  • GlaxoSmithKline R&D Pharmaceuticals
Data type
Parameter sets
Contributors
  • Pickett, Stephen
Funders
  • Engineering & Physical Sciences Research Council
  • PRACE
Grant number
  • EP/S035990/1
  • EP/R512059/1
  • EP/R029407/1
  • #2020235572
Data collection method
Acpype and Cgenff software
Resource languages
  • en_US
  • en
Publisher
The University of Nottingham
CC-BY
Except where otherwise noted, this item's license is described as Creative Commons by Attribution