An averaged polarizable potential for multiscale modeling in phospholipid membranes

Sarah Witzke, Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, Casper Steinmann, Michael Petersen, Maarten T P Beerepoot, Jacob Kongsted

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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.

Original languageEnglish
JournalJournal of Computational Chemistry
Volume38
Issue number9
Pages (from-to)601-611
ISSN0192-8651
DOIs
Publication statusPublished - 2017

Keywords

  • Journal Article
  • polarizable embedding
  • lipid membrane
  • multiscale modelling
  • Prodan
  • QM/MM

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