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Force field parameter sets for 16 tetrahydroquinoline ligands

dc.contributor.authorHirst, Jonathan
dc.contributor.authorRogers, David
dc.contributor.authorGuest, Ellen
dc.contributor.authorFernandes da Silva Filho, Arnaldo
dc.contributor.authorFalcone Pin, Bruno
dc.contributor.otherPickett, Stephen
dc.date.accessioned2022-03-08T13:39:38Z
dc.date.available2022-03-08T13:39:38Z
dc.date.issued2022-03-08
dc.identifier.urihttps://rdmc.nottingham.ac.uk/handle/internal/9493
dc.description.abstractForce field parameter sets for free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.en_UK
dc.language.isoen_USen_UK
dc.language.isoenen_UK
dc.publisherThe University of Nottinghamen_UK
dc.rightsCC-BY*
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.subject.lcshChemistry, Physical and theoreticalen_UK
dc.subject.lcshMolecular dynamicsen_UK
dc.titleForce field parameter sets for 16 tetrahydroquinoline ligandsen_UK
dc.identifier.doihttp://doi.org/10.17639/nott.7175
dc.subject.freeCGenFF, GAFF, force field, molecular dynamicsen_UK
dc.subject.jacsPhysical sciences::Chemistry::Physical chemistryen_UK
dc.subject.lcQ Science::QD Chemistry::QD450 Physical and theoretical chemistryen_UK
dc.contributor.corporateGlaxoSmithKline R&D Pharmaceuticalsen_UK
uon.divisionUniversity of Nottingham, UK Campus::Faculty of Science::School of Chemistryen_UK
uon.funder.controlledEngineering & Physical Sciences Research Councilen_UK
uon.datatypeParameter setsen_UK
uon.funder.freePRACEen_UK
uon.grantEP/S035990/1en_UK
uon.grantEP/R512059/1en_UK
uon.grantEP/R029407/1en_UK
uon.grant#2020235572en_UK
uon.collectionmethodAcpype and Cgenff softwareen_UK


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