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.
PY - 2017
Y1 - 2017
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.
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.
KW - Journal Article
KW - polarizable embedding
KW - lipid membrane
KW - multiscale modelling
KW - Prodan
KW - QM/MM
U2 - 10.1002/jcc.24718
DO - 10.1002/jcc.24718
M3 - Journal article
C2 - 28160294
SN - 0192-8651
VL - 38
SP - 601
EP - 611
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 9
ER -