Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments.
作者： Kristyna Pluhackova , Humphrey Morhenn , Lisa Lautner , Wiebke Lohstroh , Kirill S. Nemkovski
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摘要: The recently presented LOPLS-AA all-atom force field for long hydrocarbon chains, based on the OPLS-AA field, was extended to alcohols, esters, and glyceryl monooleate (GMO) lipids as a model lipid. Dihedral angles were fitted against high level ab initio calculations, ester charges increased improve their hydration properties. Additionally, Lennard-Jones parameters readjusted reproduce experimental liquid bulk properties, densities, heats of vaporization. This extension enabled setup GMO molecules. properties lipid tested liquid-crystalline phase bilayer. obtained area per is in good agreement with experiment. dynamics subpicosecond nanosecond time scale excellent results from time-of-flight (TOF) quasielastic neutron scattering (QENS) experiments multilamellar monoolein system, enabling here first tim...
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