Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.
Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.
复制标题
野外面：用于计算水中非极，极性和电荷溶质的溶剂化自由能的模型。
DOI：
10.1021/jp4115139
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发表时间：
2014-06-19
期刊：
影响因子：
--
通讯作者：
Dill KA
中科院分区：
文献类型：
--
作者：
Li L;Fennell CJ;Dill KA
之前的工作描述了一种称为半显式组装（SEA）的计算溶剂化模型。 SEA 水模型可以高效、准确地计算水中非极性和极性溶质的溶剂化自由能。然而，SEA 给出了离子和带电溶质的溶剂化自由能的系统误差。在这里，我们描述了 field-SEA，这是一种改进的处理方法，可以提供带电溶质的精确无溶剂化能量，包括单原子和多原子离子和模型二肽，以及非极性和极性分子。对于给定的溶质，Field-SEA 的计算成本较低，因为显式溶剂模型模拟被降级为预计算步骤，并且它代表溶质自由能场的溶剂化水。本质上，现场 SEA 在计算高效的框架内近似显式模型模拟的物理原理。一个重要的发现是，原子的溶剂化壳层继承了邻近原子的特征，尤其是带强电荷的邻居。当需要对各种溶质进行比显式溶剂模拟更快、比传统隐式溶剂模拟更准确的溶剂化自由能计算时，Field-SEA 可能很有用。
Previous work describes a computational solvation model called semi-explicit assembly (SEA). The SEA water model computes the free energies of solvation of nonpolar and polar solutes in water with good efficiency and accuracy. However, SEA gives systematic errors in the solvation free energies of ions and charged solutes. Here, we describe field-SEA, an improved treatment that gives accurate solvation free energies of charged solutes, including monatomic and polyatomic ions and model dipeptides, as well as nonpolar and polar molecules. Field-SEA is computationally inexpensive for a given solute because explicit-solvent model simulations are relegated to a precomputation step and because it represents solvating waters in terms of a solute’s free-energy field. In essence, field-SEA approximates the physics of explicit-model simulations within a computationally efficient framework. A key finding is that an atom’s solvation shell inherits characteristics of a neighboring atom, especially strongly charged neighbors. Field-SEA may be useful where there is a need for solvation free-energy computations that are faster than explicit-solvent simulations and more accurate than traditional implicit-solvent simulations for a wide range of solutes.
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影响因子：
5.6
作者：
LEE, B;RICHARDS, FM
通讯作者：
RICHARDS, FM
影响因子：
1.6
作者：
Fennell, Christopher J.;Dill, Ken A.
通讯作者：
Dill, Ken A.
影响因子：
3.3
作者：
Florián, J;Warshel, A
通讯作者：
Warshel, A
影响因子：
5.5
作者：
Hou, Guanhua;Zhu, Xiao;Cui, Qiang
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Cui, Qiang
影响因子：
4.4
作者：
JORGENSEN, WL;CHANDRASEKHAR, J;KLEIN, ML
通讯作者：
KLEIN, ML