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dc.contributor.authorStroet, Martin
dc.contributor.authorKoziara, Katarzyna B
dc.contributor.authorMalde, Alpeshkumar K
dc.contributor.authorMark, Alan E
dc.date.accessioned2021-07-01T00:06:19Z
dc.date.available2021-07-01T00:06:19Z
dc.date.issued2017
dc.identifier.issn1549-9618en_US
dc.identifier.doi10.1021/acs.jctc.7b00800en_US
dc.identifier.urihttp://hdl.handle.net/10072/405539
dc.description.abstractA general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space mapping). The consideration of surfaces in parameter space as opposed to local values or gradients leads to a better understanding of the relationships between the parameters being optimized and a given set of target data. This in turn enables for a range of target data from multiple molecules to be combined in a robust manner and for the optimal region of parameter space to be trivially identified. The effectiveness of the approach is illustrated by using the method to refine the chlorine 6-12 Lennard-Jones parameters against experimental solvation free enthalpies in water and hexane as well as the density and heat of vaporization of the liquid at atmospheric pressure for a set of 10 aromatic-chloro compounds simultaneously. Single-step perturbation is used to efficiently calculate solvation free enthalpies for a wide range of parameter combinations. The capacity of this approach to parametrize accurate and transferrable force fields is discussed.en_US
dc.description.peerreviewedYesen_US
dc.languageEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofpagefrom6201en_US
dc.relation.ispartofpageto6212en_US
dc.relation.ispartofissue12en_US
dc.relation.ispartofjournalJournal of Chemical Theory and Computationen_US
dc.relation.ispartofvolume13en_US
dc.subject.fieldofresearchTheoretical and Computational Chemistryen_US
dc.subject.fieldofresearchBiochemistry and Cell Biologyen_US
dc.subject.fieldofresearchComputer Softwareen_US
dc.subject.fieldofresearchcode0307en_US
dc.subject.fieldofresearchcode0601en_US
dc.subject.fieldofresearchcode0803en_US
dc.subject.keywordsScience & Technologyen_US
dc.subject.keywordsPhysical Sciencesen_US
dc.subject.keywordsChemistry, Physicalen_US
dc.subject.keywordsPhysics, Atomic, Molecular & Chemicalen_US
dc.subject.keywordsChemistryen_US
dc.titleOptimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approachen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Articlesen_US
dcterms.bibliographicCitationStroet, M; Koziara, KB; Malde, AK; Mark, AE, Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach, Journal of Chemical Theory and Computation, 2017, 13 (12), pp. 6201-6212en_US
dc.date.updated2021-07-01T00:02:44Z
gro.hasfulltextNo Full Text
gro.griffith.authorMalde, Alpesh K.


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