Owing to the increase of available computational capabilities and the potential for providing a more accurate description, polarizable molecular dynamics force fields are gaining popularity in modeling biomolecular systems. It is, however, crucial to evaluate how much precision is truly gained with increasing cost and complexity of the simulation. Here, we leverage the NMRlipids open collaboration and Databank to assess the performance of available polarizable lipid models─the CHARMM-Drude and the AMOEBA-based parameters─against high-fidelity experimental data and compare them to the top-performing nonpolarizable models. While some improvement in the description of ion binding to membranes is observed in the most recent CHARMM-Drude parameters, and the conformational dynamics of AMOEBA-based parameters are excellent, the best nonpolarizable models tend to outperform their polarizable counterparts for each property we explored. The identified shortcomings range from inaccuracies in describing the conformational space of lipids to excessively slow conformational dynamics. Our results provide valuable insights for the further refinement of polarizable lipid force fields and for selecting the best simulation parameters for specific applications.

中文翻译：

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根据实验评估可极化生物膜模拟


由于可用计算能力的增加以及提供更准确描述的潜力，可极化分子动力学力场在生物分子系统建模中越来越受欢迎。然而，随着模拟成本和复杂性的增加，评估真正获得的精度是至关重要的。在这里，我们利用 NMRlipids 开放合作和数据库来根据高保真实验数据评估可用的可极化脂质模型（CHARMM-Drude 和基于 AMOEBA 的参数）的性能，并将其与性能最佳的非极化模型进行比较。虽然在最新的 CHARMM-Drude 参数中观察到离子与膜结合的描述有所改进，并且基于 AMOEBA 的参数的构象动力学非常出色，但对于我们探索的每个属性，最好的非极化模型往往优于其极化模型。已发现的缺点包括脂质构象空间描述不准确、构象动力学过慢等。我们的结果为进一步细化可极化脂质力场以及为特定应用选择最佳模拟参数提供了宝贵的见解。