Solvation thermodynamics of protein studied by the 3D-RISM theory
Solvation thermodynamics of protein studied by the 3D-RISM theory
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DOI：
10.1016/j.cplett.2004.06.140
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发表时间：
2004-09-01
影响因子：
2.8
通讯作者：
Hirata, F
中科院分区：
文献类型：
--
作者：
Imai, T;Kovalenko, A;Hirata, F
采用分子液体的现代积分方程理论--三维参考相互作用位点模型理论，计算了5种球状蛋白质在水溶液中的偏摩尔体积和溶剂化自由能。理论计算的偏摩尔体积与相应的实验数据定量吻合。关于溶剂化自由能的理论结果进行了比较，通过使用原子的可及表面积的经验方法的估计，因为相应的实验数据是不可用的。讨论了该方法在蛋白质溶剂化热力学问题中的应用。(C)2004 Elsevier B. V.保留所有权利。
The partial molar volume and the solvation free energy of five globular proteins in aqueous solutions are calculated by the three-dimensional reference interaction site model theory, a modern integral equation theory of molecular liquids. The partial molar volume calculated by the theory shows quantitative agreement with the corresponding experimental data. Concerning the solvation free energy, the theoretical results are compared with estimations by an empirical method which uses the accessible surface area of atoms, because the corresponding experimental data are not available. Possible applications of the method to problems related to the solvation thermodynamics of protein are discussed. (C) 2004 Elsevier B.V. All rights reserved.