title: Extension of CAVS coarse-grained model to phospholipid membranes: The importance of electrostatics.
abstract: It is evident from experiment that electrostatic potential (or dipole potential) is positive inside PC or PE lipid bilayers in the absence of ions. MARTINI coarse-grained (CG) model, which has been widely used in simulating physical properties of lipid bilayers, fails to reproduce the positive value for the dipole potential in the membrane interior. Although the total dipole potential can be correctly described by the BMW/MARTINI model, the contribution from the ester dipoles, playing a nontrivial role in the electrostatic potential across lipid membranes, is neglected by this hybrid approach. In the ELBA CG model, the role of the ester dipoles is considered, but it is overweighed because various atomistic models have consistently shown that water is actually the leading contributor of dipole potential. Here, we present a CG approach by combining the BMW-like water model (namely CAVS model) with the ELBA-like lipid model proposed in this work. Our CG model was designed not only to correctly reproduce the positive values for the dipole potential inside PC and PE lipid bilayers but also to properly balance the individual contributions from the ester dipoles and water, surmounting the limitations of current CG models in the calculations of dipole potential. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, No. 115, Gaoxin Road, Guiyang, Guizhou, 550018, People's Republic of China.
authors.forename: Hujun
authors.identifier: 0000-0001-6117-0597
authors.initials: H
authors.lastname: Shen
authors.affiliation: Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, No. 115, Gaoxin Road, Guiyang, Guizhou, 550018, People's Republic of China.
authors.forename: Mingsen
authors.identifier: 0000-0002-3331-3850
authors.initials: M
authors.lastname: Deng
authors.affiliation: Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, No. 115, Gaoxin Road, Guiyang, Guizhou, 550018, People's Republic of China.
authors.forename: Yachao
authors.initials: Y
authors.lastname: Zhang
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D010743:Phospholipids / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics; D014867:Water
chemical_list: D008051:Lipid Bilayers; D010743:Phospholipids; D014867:Water
keywords: MD simulation; coarse-grained model; dipole potential; lipid membrane