水的结构形成能力随温度的变化而变化
Water structure-forming capabilities are temperature shifted for different models
摘要：
存在大量用于分子模拟的水模型。它们的不同之处在于再现真实水的特定特征而不是其他特征的能力，例如密度最大值或扩散系数的正确温度。过去的分析主要集中在系综数量，而很少有数据报告的不同微观行为。在这里，我们比较了七个广泛使用的经典水模型（SPC，SPC/E，TIP 3 P，TIP 4P，TIP 4P-Ew，TIP 4P/2005和TIP 5 P）在其本地结构形成能力，通过氢键的温度范围从210 K到350 K的一组序参量的引入，考虑到第二溶剂化壳层的配置。我们发现，所有的模型都有相同的结构模式，直到温度变化。应用此偏移时，所有模型都会重叠到主曲线上。有趣的是，增加稳定的完全协调的结构延伸到至少两个溶剂化壳被发现的模型，能够再现的密度最大值的正确位置。我们的研究结果提供了一个自洽的原子级结构比较协议，这可能有助于阐明不同的水模型对蛋白质结构和动力学的影响。
英文摘要：
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient. Past analysis mostly concentrated on ensemble quantities, while few data was reported on the different microscopic behavior. Here, we compare seven widely used classical water models (SPC, SPC/E, TIP3P, TIP4P, TIP4P-Ew, TIP4P/2005 and TIP5P) in terms of their local structure-forming capabilities through hydrogen bonds for temperatures ranging from 210 K to 350 K by the introduction of a set of order parameters taking into account the configuration of the second solvation shell. We found that all models share the same structural pattern up to a temperature shift. When this shift is applied, all models overlap onto a master curve. Interestingly, increased stabilization of fully coordinated structures extending to at least two solvation shells is found for models that are able to reproduce the correct position of the density maximum. Our results provide a self-consistent atomic-level structural comparison protocol, which can be of help in elucidating the influence of different water models on protein structure and dynamics.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
