Computing the Thermodynamic Contributions of Interfacial Water
Computing the Thermodynamic Contributions of Interfacial Water
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DOI：
10.1007/978-1-61779-465-0_24
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发表时间：
2012-01-01
期刊：
影响因子：
--
通讯作者：
Lazaridis, Themis
中科院分区：
文献类型：
--
作者：
Li, Zheng;Lazaridis, Themis
生物分子复合物结合界面处的水分子或从疏水腔中置换的水分子最近被认为是结合亲和力的重要调节剂。计算这些水分子对溶剂化热力学的贡献的一种方法是非均匀流体溶剂化理论（IFST）。在过去的几年里，这种方法已被应用到界面水分子，无论是个人和集群。我们的IFST的实施导致了计算包有序水的溶剂化热力学（STOW）。本章概述了该理论及其应用，并介绍了如何使用STOW计算有序水分子的热力学贡献。
Water molecules at the binding interface of biomolecular complexes or water molecules displaced from hydrophobic cavities have lately been recognized as important modulators of binding affinity. One approach to computing the contribution of these water molecules to solvation thermodynamics is inhomogeneous fluid solvation theory (IFST). Over the past few years this approach has been applied to interfacial water molecules, both individual and in clusters. Our implementation of IFST resulted in the computational package Solvation Thermodynamics of Ordered Water (STOW). This chapter gives an overview of the theory and its applications and describes how to calculate the thermodynamic contributions of ordered water molecules using STOW.