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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

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Resumé

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.

OriginalsprogEngelsk
TidsskriftJournal of Computational Chemistry
Vol/bind38
Udgave nummer9
Sider (fra-til)601-611
ISSN0192-8651
DOI
StatusUdgivet - 2017

Fingeraftryk

Multiscale Modeling
Phospholipids
Lipids
Membrane
Charge
Membranes
Molecular Conformation
Phosphorylcholine
Force Field
Glycerol
Serine
Conformations
Polarization
Atoms

Citer dette

Witzke, Sarah ; List, Nanna Holmgaard ; Olsen, Jógvan Magnus Haugaard ; Steinmann, Casper ; Petersen, Michael ; Beerepoot, Maarten T P ; Kongsted, Jacob. / An averaged polarizable potential for multiscale modeling in phospholipid membranes. I: Journal of Computational Chemistry. 2017 ; Bind 38, Nr. 9. s. 601-611.
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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. {\circledC} 2017 Wiley Periodicals, Inc.",
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An averaged polarizable potential for multiscale modeling in phospholipid membranes. / Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Petersen, Michael; Beerepoot, Maarten T P; Kongsted, Jacob.

I: Journal of Computational Chemistry, Bind 38, Nr. 9, 2017, s. 601-611.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - An averaged polarizable potential for multiscale modeling in phospholipid membranes

AU - Witzke, Sarah

AU - List, Nanna Holmgaard

AU - Olsen, Jógvan Magnus Haugaard

AU - Steinmann, Casper

AU - Petersen, Michael

AU - Beerepoot, Maarten T P

AU - Kongsted, Jacob

N1 - © 2017 Wiley Periodicals, Inc.

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N2 - 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.

AB - 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.

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JO - Journal of Computational Chemistry

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