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从连续介质研究中得出的水合热力学观点。

A view of thermodynamics of hydration emerging from continuum studies.

作者信息

Rashin A A, Bukatin M A

机构信息

BioChemComp Inc., Teaneck, NJ 07666.

出版信息

Biophys Chem. 1994 Aug;51(2-3):167-90; discussion 190-2. doi: 10.1016/0301-4622(94)00060-3.

Abstract

Main physical-chemical features of hydration found in continuum studies and possible limitations of the method are analyzed. Particular attention is given to: the choice of thermodynamic observables to be compared to the calculations; representations of the solute polarizability; compensation between the loss of hydration enthalpy and gain in Coulomb interactions upon a complex formation; two minima in interaction potentials between polar groups in solution; similarities and dissimilarities between interaction potentials in solution from continuum and molecular theories; continuum calculations of entropies of hydration; and evaluation of a temperature dependence of thermodynamic characteristics of hydration with continuum methods.

摘要

分析了连续介质研究中发现的水合作用的主要物理化学特征以及该方法可能存在的局限性。特别关注以下方面:与计算结果进行比较的热力学可观测量的选择;溶质极化率的表示;形成配合物时水合焓的损失与库仑相互作用增加之间的补偿;溶液中极性基团间相互作用势的两个最小值;连续介质理论和分子理论中溶液相互作用势的异同;水合熵的连续介质计算;以及用连续介质方法评估水合作用热力学特性的温度依赖性。

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