A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.
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DOI：
10.1021/jp402860e
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发表时间：
2013-08-08
期刊：
影响因子：
--
通讯作者：
Roux B
中科院分区：
文献类型：
--
作者：
Chowdhary J;Harder E;Lopes PE;Huang L;MacKerell AD Jr;Roux B
A polarizable force field of saturated phosphatidylcholine-containing lipids based on the classical Drude oscillator model is optimized and used in molecular dynamics simulations of bilayer and monolayer membranes. The hierarchical parameterization strategy involves the optimization of parameters for small molecules representative of lipid functional groups, followed by their application in larger model compounds and full lipids. The polar head group is based on molecular ions tetramethyl ammonium and dimethyl phosphate, the esterified glycerol backbone is based on methyl acetate, and the aliphatic lipid hydrocarbon tails are based on linear alkanes. Parameters, optimized to best represent a collection of gas and liquid properties for these compounds, are assembled into a complete model of dipalmitoylphosphatidylcholine (DPPC) lipids that is tested against the experimental properties of bilayer and monolayer membranes. The polarizable model yields average structural properties that are in broad accord with experimental data. The area per lipid of the model is 60 Å2, slightly smaller than the experimental value of 63 Å2. The order parameters from nuclear magnetic resonance deuterium quadrupolar splitting measures, the electron density profile, and the monolayer dipole potential are in reasonable agreement with experimental data, and with the non-polarizable CHARMM C36 lipid force field.
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影响因子：
--
作者：
COKER, H
通讯作者：
COKER, H
影响因子：
3.3
作者：
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通讯作者：
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