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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field
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Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

机译：第一性原理的水性质：通用量子力学极化力场的模拟

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摘要

We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the simulations show excellent agreement with a variety of experimental thermodynamic and structural data, as good or better than that provided by specialized water potentials. In particular, QMPFF2 is the only ab initio force field to accurately reproduce the anomalous temperature dependence of water density to our knowledge. The ability of the same force field to successfully simulate the properties of both organic molecules and water suggests it will be useful for simulations of proteins and protein-ligand interactions in the aqueous environment.
机译：最近，我们引入了仅适用于高级量子力学数据的量子力学极化力场（QMPFF），用于模拟生物分子系统。在这里，我们提出了一种改进形式的力场QMPFF2，并将其应用于液态水的模拟。模拟结果表明，与各种实验热力学和结构数据吻合得非常好，甚至比专门的水势所提供的更好或更好。特别是，QMPFF2是唯一一个从头算起的力场，可以准确地重现我们所知的水密度对温度的反常依赖性。相同力场能够成功模拟有机分子和水的特性的能力表明，它将对模拟水性环境中的蛋白质和蛋白质-配体相互作用非常有用。

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