Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

水模型 分子动力学 水的性质 统计物理学 极化率 溶剂化 基础(线性代数) 生物系统 计算机科学 点(几何) 生化工程 化学 物理 计算化学 数学 溶剂 分子 生物 工程类 有机化学 几何学
作者
Sachini P. Kadaoluwa Pathirannahalage,Nastaran Meftahi,Aaron Elbourne,Alessia C. G. Weiss,C. F. McConville,Agı́lio A. H. Pádua,David A. Winkler,Margarida Costa Gomes,Tamar L. Greaves,Tu C. Le,Quinn A. Besford,Andrew J. Christofferson
出处
期刊:Journal of Chemical Information and Modeling [American Chemical Society]
卷期号:61 (9): 4521-4536 被引量:175
标识
DOI:10.1021/acs.jcim.1c00794
摘要

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical, industrial, and materials investigations. Over the years, many water models have been developed, and it remains a challenge to find a single water model that accurately reproduces all experimental properties of water simultaneously. Here, we report a comprehensive comparison of structural and dynamic properties of 30 commonly used 3-point, 4-point, 5-point, and polarizable water models simulated using consistent settings and analysis methods. For the properties of density, coordination number, surface tension, dielectric constant, self-diffusion coefficient, and solvation free energy of methane, models published within the past two decades consistently show better agreement with experimental values compared to models published earlier, albeit with some notable exceptions. However, no single model reproduced all experimental values exactly, highlighting the need to carefully choose a water model for a particular study, depending on the phenomena of interest. Finally, machine learning algorithms quantified the relationship between the water model force field parameters and the resulting bulk properties, providing insight into the parameter–property relationship and illustrating the challenges of developing a water model that can accurately reproduce all properties of water simultaneously.
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