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An Averaged Polarizable Potential for Multiscale Modeling in Phospholipid Membranes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2017 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 38, no 9, p. 601-611Article in journal (Refereed) Published
Abstract [en]

A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoylsn- glycerol-3-phospho-L-serine given their common use both in experimental and computational studies. The charges, and to a lesser extent the polarizabilities, are found to depend strongly on the molecular conformation of the lipids. Furthermore, the importance of explicit polarization is underlined for the description of larger assemblies of lipids, that is, membranes. In conclusion, we find that specially developed polarizable parameters are needed for embedding calculations in membranes, while common non-polarizable point-charge force fields usually perform well enough for structural and dynamical studies.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2017. Vol. 38, no 9, p. 601-611
Keywords [en]
multiscale modelling, polarizable embedding, QM/MM, lipid membrane, Prodan
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-205439DOI: 10.1002/jcc.24718ISI: 000394874800005PubMedID: 28160294Scopus ID: 2-s2.0-85013080834OAI: oai:DiVA.org:kth-205439DiVA, id: diva2:1097109
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QC 20170522

Available from: 2017-05-22 Created: 2017-05-22 Last updated: 2017-06-30Bibliographically approved

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Holmgaard List, Nanna

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CiteExportLink to record
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  • apa
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