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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24718
|2 doi
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|a pubmed24n0895.xml
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|a (NLM)28160294
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Witzke, Sarah
|e verfasserin
|4 aut
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| 245 |
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|a An averaged polarizable potential for multiscale modeling in phospholipid membranes
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.01.2019
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|a Date Revised 24.01.2019
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Prodan
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|a QM/MM
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|a lipid membrane
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|a multiscale modelling
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|a polarizable embedding
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|a Lipid Bilayers
|2 NLM
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|a Phospholipids
|2 NLM
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|a List, Nanna Holmgaard
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Olsen, Jógvan Magnus Haugaard
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Steinmann, Casper
|e verfasserin
|4 aut
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| 700 |
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|a Petersen, Michael
|e verfasserin
|4 aut
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| 700 |
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|a Beerepoot, Maarten T P
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kongsted, Jacob
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 9 vom: 05. Apr., Seite 601-611
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:9
|g day:05
|g month:04
|g pages:601-611
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|u http://dx.doi.org/10.1002/jcc.24718
|3 Volltext
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