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A simple formula for dielectric polaristion energies : the sheffield Solvation Model.

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dc.contributor.authorGrant, J.
dc.contributor.authorPickup, B.
dc.contributor.authorSykes, M.J.
dc.contributor.authorKitchen, C.
dc.contributor.authorNicholls, A.
dc.date.issued2007
dc.description.abstractThis work introduces the 'Sheffield Solvation' model for calculating the electrostatic component of molecular solvation energy. The resulting formula can be included in standard modelling technology with very low computational cost. The model replaces detailed information about local atomic environments (such as found in Generalised Born approaches), by using two global parameters. The methodology is validated against accurate Poisson-Boltzmann calculations, and compared to Generalised Born results. © 2007 Elsevier B.V. All rights reserved.
dc.identifier.citationChemical Physics Letters, 2007; 441(1-3):163-166
dc.identifier.doi10.1016/j.cplett.2007.05.008
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.urihttps://hdl.handle.net/1959.8/90690
dc.language.isoen
dc.publisherElsevier BV
dc.rightsCopyright status unknown
dc.source.urihttps://doi.org/10.1016/j.cplett.2007.05.008
dc.titleA simple formula for dielectric polaristion energies : the sheffield Solvation Model.
dc.typeJournal article
pubs.publication-statusPublished
ror.mmsid9915911483601831

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