Lipid Bilayers: The Effect of Force Field on Ordering and Dynamics.
作者： David Poger , Alan E. Mark
DOI: 10.1021/CT300675Z
关键词: Electron density 、 Neutron scattering 、 Force field (chemistry) 、 Crystallography 、 Chemical physics 、 Molecular dynamics 、 Fluorescence correlation spectroscopy 、 Bilayer 、 Lipid bilayer 、 Chemistry 、 Dipole
摘要: The sensitivity of the structure and dynamics a fully hydrated pure bilayer 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) in molecular simulations to changes force-field simulation parameters has been assessed. Three related force fields (the Gromos 54A7 field, 53A6-derived parameter set variant Berger parameters) combination with either particle-mesh Ewald (PME) or reaction field (RF) were compared. Structural properties such as area per lipid, carbon–deuterium order parameters, electron density profile thicknesses, are reproduced by all sets within uncertainty available experimental data. However, there clear differences ordering glycerol backbone choline headgroup, orientation headgroup dipole. In some cases, degree was reminiscent liquid-ordered phase. It is also shown that, although lateral diffusion lipids plane bilaye...
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