An improved coarse-grained model of solvation and the hydrophobic effect.
An improved coarse-grained model of solvation and the hydrophobic effect.
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DOI：
10.1063/1.3532939
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发表时间：
2010-10
期刊：
影响因子：
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通讯作者：
P. Varilly;Amish J. Patel;D. Chandler
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文献类型：
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作者：
P. Varilly;Amish J. Patel;D. Chandler
我们提出了一个实现Lum-Chandler-Weeks理论思想的溶剂化热力学和疏水效应的粗粒度晶格模型[J]。理论物理。化学。[B] 134, 4570(1999)]，并在此基础上改进了先前的点阵模型。通过与分子模拟的比较，我们表明我们的模型以接近定量的精度和2-3个数量级的计算量捕获了溶剂化自由能的长度尺度和曲率依赖性，并且正确地描述了涉及脱湿，蒸汽管形成和疏水组装的大但罕见的溶剂波动。我们的模型在细节和复杂性上介于隐式溶剂模型和显式水模拟之间。
We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks theory [J. Phys. Chem. B 134, 4570 (1999)] and improves upon previous lattice models based on it. Through comparison with molecular simulation, we show that our model captures the length-scale and curvature dependence of solvation free energies with near-quantitative accuracy and 2-3 orders of magnitude less computational effort, and further, correctly describes the large but rare solvent fluctuations that are involved in dewetting, vapor tube formation, and hydrophobic assembly. Our model is intermediate in detail and complexity between implicit-solvent models and explicit-water simulations.