A Combined Discrete/Continuum Solvation Model: Application to Glycine

dc.contributor.author Bandyopadhyay, Pradipta
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T08:04:17.000
dc.date.accessioned 2020-06-30T01:19:52Z
dc.date.available 2020-06-30T01:19:52Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2000
dc.date.issued 2000-07-01
dc.description.abstract <p>A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials (EFP), while the continuum is represented by the Onsager model. This (EFP+Onsager) model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-continuum calculations were also performed, using quantum mechanical discrete waters and the isodensity polarizable continuum model (IPCM) or solvation model 5.42R (SM5.42R) for the continuum. It is shown that the Onsager model provides a poor description of the solvent in the supermolecule-continuum calculations. On the other hand, more sophisticated models can predict the correct energy order of the glycine isomers. Thus, the development of mixed methods that combine sophisticated continuum models with the discrete EFP model appear to be promising.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 113 (2000, 1104, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.481889" target="_blank">10.1063/1.481889</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/398/
dc.identifier.articleid 1398
dc.identifier.contextkey 7927333
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/398
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14851
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/398/2000_Gordon_DiscreteContinuum.pdf|||Fri Jan 14 23:56:42 UTC 2022
dc.source.uri 10.1063/1.481889
dc.subject.disciplines Chemistry
dc.subject.keywords Solvents
dc.subject.keywords Polyelectrolytes
dc.title A Combined Discrete/Continuum Solvation Model: Application to Glycine
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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