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dc.contributor.authorBeerepoot, Maarten
dc.contributor.authorSteindal, Arnfinn Hykkerud
dc.contributor.authorList, Nanna Holmgaard
dc.contributor.authorKongsted, Jacob
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.date.accessioned2017-07-07T08:07:38Z
dc.date.available2017-07-07T08:07:38Z
dc.date.issued2016-03-03
dc.description.abstractWe derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the de- velopment of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable.en_US
dc.descriptionPublished version available in <a href=http://dx.doi.org/10.1021/acs.jctc.5b01000> J. Chem. Theory Comput., 2016, 12 (4), pp 1684–1695. </a>en_US
dc.identifier.citationBeerepoot MTP, Steindal AHS, List NH, Kongsted J, Olsen JMH. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. Journal of Chemical Theory and Computation. 2016;12(4):1684-1695en_US
dc.identifier.cristinIDFRIDAID 1346523
dc.identifier.doi10.1021/acs.jctc.5b01000
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/11239
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDEU: 279619en_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDeu-repo/grantAgreement/RCN/SFF/179568/CTCC Senter for teoretisk og beregningsbasert kjemi//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.titleAveraged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Propertiesen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US


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