Training and Validation of a Liquid-Crystalline Phospholipid Bilayer Force Field

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• 作者：Keri A. McKiernan ; Lee-Ping Wang ; Vijay S. Pande
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：December 13, 2016
• 年：2016
• 卷：12
• 期：12
• 页码：5960-5967
• 全文大小：455K
• ISSN：1549-9626

文摘

We present a united-atom model (gb-fb15) for the molecular dynamics simulation of hydrated liquid-crystalline dipalmitoylphosphatidylcholine (DPPC) phospholipid bilayers. This model was constructed through the parameter-space minimization of a regularized least-squares objective function via the ForceBalance method. The objective function was computed using a training set of experimental bilayer area per lipid and deuterium order parameter. This model was validated by comparison to experimental volume per lipid, X-ray scattering form factor, thermal area expansivity, area compressibility modulus, and lipid lateral diffusion coefficient. These comparisons demonstrate that gb-fb15 is robust to temperature variation and an improvement over the original model for both the training and validation properties.