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An averaged polarizable potential for multiscale modeling in phospholipid membranes

Permanent link
https://hdl.handle.net/10037/24784
DOI
https://doi.org/10.1002/jcc.24718
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Date
2017-02-03
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Petersen, Michael; Beerepoot, Maarten; Kongsted, Jacob
Abstract
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-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.
Description
This 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 https://doi.org/10.1002/jcc.24718. 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.
Publisher
Wiley
Citation
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
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