Size dependence of transfer free energies: A hard-sphere-chain- based formalism
Size dependence of transfer free energies: A hard-sphere-chain- based formalism
复制标题
转移自由能的尺寸依赖性：基于硬球链的形式主义
DOI：
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
K. Shimizu
中科院分区：
文献类型：
--
作者：
S. Shimizu;M. Ikeguchi;Shugo Nakamura;K. Shimizu
本文的主要目的是提出一个描述小分子的溶剂化和转移自由能的理论方案，并将它们与生物分子过程中的溶剂贡献联系起来。最近，基于Flory-Huggins理论提出了几种观点，即在溶剂化自由能中存在一个不可忽略的溶质体积比项，并减去该项即可得到用于生物化学应用的溶质/溶剂接触自由能。这些建议导致了对生物分子中疏水效应大小的修订。由于体积比例项的存在、物理来源和大小一直依赖于模型，因此其有效性一直存在争议。在这篇文章中，我们用一个精确的融合硬球模型和一个微扰格式解决了这个问题，在这个微扰格式中，排斥和吸引相互作用之间的补偿已经被阐明。计算结果表明，溶剂化自由能依赖于S。
The main purpose of this paper is to present a theoretical scheme which describes the solvation and transfer free energies of small molecules and relate them to solvent contributions in the biomolecular processes. Several proposals, based originally on Flory–Huggins theory, have been made recently that there is a non-negligible solute’s volume-proportional term in solvation free energy and the term should be subtracted to obtain solute/solvent contact free energy for biochemical applications. These proposals have resulted in the revision of the magnitude of the hydrophobic effect in biomolecules. The validity has been controversial, since the existence, physical origin, and magnitude of the volume-proportional term have been model dependent. In this paper, we cleared up this problem by using an accurate fused-hard sphere model and a perturbation scheme in which the compensation between the repulsive and attractive interactions has been clarified. The solvation free energy is shown to be dependent on the s...
影响因子：
56.9
作者：
SHARP, KA;NICHOLLS, A;HONIG, B
通讯作者：
HONIG, B
DOI：
10.1073/pnas.84.10.3086
发表时间：
1987-05-01
影响因子：
11.1
作者：
OOI, T;OOBATAKE, M;SCHERAGA, HA
通讯作者：
SCHERAGA, HA