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dc.contributor.authorWitzke, Sarah
dc.contributor.authorList, Nanna Holmgaard
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorSteinmann, Casper
dc.contributor.authorPetersen, Michael
dc.contributor.authorBeerepoot, Maarten
dc.contributor.authorKongsted, Jacob
dc.date.accessioned2022-04-13T12:10:24Z
dc.date.available2022-04-13T12:10:24Z
dc.date.issued2017-02-03
dc.description.abstractA 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-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-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. © 2017 Wiley Periodicals, Inc.en_US
dc.descriptionThis is the peer reviewed version of the following article: Witzke, List NH, Olsen JMH, Steinmann C, Petersen, Beerepoot MTP, Kongsted J. An averaged polarizable potential for multiscale modeling in phospholipid membranes. Journal of Computational Chemistry. 2017;38(9):601-611, which has been published in final form at <a href=https://doi.org/10.1002/jcc.24718>https://doi.org/10.1002/jcc.24718</a>. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.en_US
dc.identifier.citationWitzke, List NH, Olsen JMH, Steinmann C, Petersen, Beerepoot MTP, Kongsted J. An averaged polarizable potential for multiscale modeling in phospholipid membranes. Journal of Computational Chemistry. 2017;38(9):601-611en_US
dc.identifier.cristinIDFRIDAID 1448109
dc.identifier.doi10.1002/jcc.24718
dc.identifier.issn0192-8651
dc.identifier.issn1096-987X
dc.identifier.urihttps://hdl.handle.net/10037/24784
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.journalJournal of Computational Chemistry
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2017 The Author(s)en_US
dc.titleAn averaged polarizable potential for multiscale modeling in phospholipid membranesen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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