An averaged polarizable potential for multiscale modeling in phospholipid membranes.
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.
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, DK-5230, Denmark.
Sarah
S
Witzke
Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, Stockholm, SE-106 91, Sweden.
Nanna Holmgaard
NH
List
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, DK-5230, Denmark.
Jógvan Magnus Haugaard
JM
Olsen
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom.
Casper
C
Steinmann
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, DK-5230, Denmark.
Michael
M
Petersen
Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø-The Arctic University of Norway, Tromsø, N-9037, Norway.
Maarten T P
MT
Beerepoot
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, DK-5230, Denmark.
Jacob
0000-0002-7725-2164
J
Kongsted
D019295:Computational Biology; D008051:Lipid Bilayers / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D055095:Optics and Photonics; D010743:Phospholipids / Q000737:chemistry*; D055672:Static Electricity
D008051:Lipid Bilayers; D010743:Phospholipids
Prodan; QM/MM; lipid membrane; multiscale modelling; polarizable embedding