Lipid14: The Amber Lipid Force Field

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• 作者：Callum J. Dickson ; Benjamin D. Madej ; ?ge A. Skjevik ; Robin M. Betz ; Knut Teigen ; Ian R. Gould ; Ross C. Walker
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：February 11, 2014
• 年：2014
• 卷：10
• 期：2
• 页码：865-879
• 全文大小：686K
• ISSN：1549-9626

文摘

The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The modular nature of this force field allows numerous combinations of head and tail groups to create different lipid types, enabling the easy insertion of new lipid species. The Lennard-Jones and torsion parameters of both the head and tail groups have been revised and updated partial charges calculated. The force field has been validated by simulating bilayers of six different lipid types for a total of 0.5 渭s each without applying a surface tension; with favorable comparison to experiment for properties such as area per lipid, volume per lipid, bilayer thickness, NMR order parameters, scattering data, and lipid lateral diffusion. As the derivation of this force field is consistent with the AMBER development philosophy, Lipid14 is compatible with the AMBER protein, nucleic acid, carbohydrate, and small molecule force fields.