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dc.contributor.authorStroet, Martin
dc.contributor.authorCaron, Bertrand
dc.contributor.authorVisscher, Koen M
dc.contributor.authorGeerke, Daan P
dc.contributor.authorMalde, Alpeshkumar K
dc.contributor.authorMark, Alan E
dc.date.accessioned2020-02-23T23:53:27Z
dc.date.available2020-02-23T23:53:27Z
dc.date.issued2018
dc.identifier.issn1549-9618
dc.identifier.doi10.1021/acs.jctc.8b00768
dc.identifier.urihttp://hdl.handle.net/10072/391469
dc.description.abstractThe ability of atomic interaction parameters generated using the Automated Topology Builder and Repository version 3.0 (ATB3.0) to predict experimental hydration free enthalpies (ΔGwater) and solvation free enthalpies in the apolar solvent hexane (ΔGhexane) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between ΔGwater values calculated using the ATB3.0 and experiment is 3.8 kJ·mol-1. The slope of the line of best fit is 1.00, the intercept -1.0 kJ·mol-1, and the R2 0.90. For the more restricted set of 239 molecules used to validate OPLS3 (J. Chem. Theory Comput. 2016, 12, 281-296, DOI: 10.1021/acs.jctc.5b00864) the AUE using the ATB3.0 is just 2.7 kJ·mol-1 and the R2 0.93. A roadmap for further improvement of the ATB parameters is presented together with a discussion of the challenges of validating force fields against the available experimental data.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS Publications)
dc.relation.ispartofpagefrom5834
dc.relation.ispartofpageto5845
dc.relation.ispartofissue11
dc.relation.ispartofjournalJournal of Chemical Theory and Computation
dc.relation.ispartofvolume14
dc.subject.fieldofresearchTheoretical and computational chemistry
dc.subject.fieldofresearchCheminformatics and quantitative structure-activity relationships
dc.subject.fieldofresearchBiomolecular modelling and design
dc.subject.fieldofresearchcode3407
dc.subject.fieldofresearchcode340404
dc.subject.fieldofresearchcode340402
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsChemistry, Physical
dc.subject.keywordsPhysics, Atomic, Molecular & Chemical
dc.subject.keywordsChemistry
dc.titleAutomated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationStroet, M; Caron, B; Visscher, KM; Geerke, DP; Malde, AK; Mark, AE, Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane, Journal of Chemical Theory and Computation, 2018, 14 (11), pp. 5834-5845
dc.date.updated2020-02-14T02:28:37Z
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyrightThis document is the Postprint: Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright 2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.8b00768
gro.hasfulltextFull Text
gro.griffith.authorMalde, Alpesh K.


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