Multiscale polarizable coarse-graining water models on cluster-level electrostatic dipoles dagger
Multiscale polarizable coarse-graining water models on cluster-level electrostatic dipoles dagger
复制标题
簇级静电偶极子匕首的多尺度极化粗粒水模型
DOI：
10.1039/d1cp00338k
复制
发表时间：
2021
影响因子：
3.3
通讯作者：
Zhang John Zeng Hui
中科院分区：
文献类型：
--
作者：
Li Min;Zhang John Zeng Hui
粗粒度 (CG) 水模型的开发在生物过程的 CG 研究中变得越来越重要。在这项工作中，我们开发了簇级静电偶极子上液态水的通用重心力场。在非键合势中引入指数项来调整井深。整个力场在 AMOEBA 模拟中进行参数化，然后根据实验密度、介电常数和等温压缩性进行细化。新的CG水力场适用于多分辨率水模型的构建，这里以NC=4/5/10系统为例。结果表明，NC = 4/5/10 模型可以正确再现密度和相对介电常数。该模型可以很好地预测接近全原子或实验结果的压力-密度/密度-温度关系。然而，新模型在一些水特性（例如空气-水表面张力）方面的表现与其他 CG 模型不同。通过偶极分布，在 NC = 4/5/10 系统动态平衡后捕获两种代表性的极化配置。此外，NC = 4 模型与 Martini Na+/Cl− 模型相结合，可以与 Martini 结果进行比较来预测离子相关的径向分布函数。最后，CPU 测试表明，与 TIP3P 力场相比，新的 CG 模型可以将仿真效率提高 20-42 倍。新提出的极化水力场具有实用性和可转移性，可以灵活地扩展到更高粗粒度的液态水。
The development of a coarse-grained (CG) water model is increasingly important in CG studies of biological processes. In this work, we developed a generic CG force field of liquid water on cluster-level electrostatic dipoles. An exponential term is introduced in the non-bonded potential to adjust the well depth. The whole force field is parametrized on the AMOEBA simulation and then refined on the experimental density, dielectric permittivity and isothermal compressibility. The new CG water force field is suitable for the construction of multi-resolution water models and here the NC = 4/5/10 systems are taken as examples. The results show that the NC = 4/5/10 models can correctly reproduce the density and relative dielectric permittivity. The models can well predict the pressure–density/density–temperature relationships close to the all-atom or experiment results. However, the new models behave differently from other CG models in several water properties such as the air–water surface tension. Through dipole distributions, two representative polarizable configurations are captured after the NC = 4/5/10 systems are dynamically equilibrated. Besides, the NC = 4 model is coupled with the Martini Na+/Cl− models to predict ion-relevant radial distribution functions in comparison to the Martini result. Lastly, CPU tests suggest that the new CG models can enhance simulation efficiency by factors of 20–42, compared to the TIP3P force field. The newly proposed polarizable water force field is practical and transferable and can be flexibly extended to higher coarse-graining of liquid water.