Free energy, entropy, and induced fit in host-guest recognition: Calculations with the second-generation mining minima algorithm
Free energy, entropy, and induced fit in host-guest recognition: Calculations with the second-generation mining minima algorithm
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DOI：
10.1021/ja047115d
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发表时间：
2004-10-13
影响因子：
15
通讯作者：
Gilson, MK
中科院分区：
文献类型：
--
作者：
Chang, CE;Gilson, MK
本研究应用一种新的计算方法来研究分子识别三套合成主机：分子夹，分子钳，和合成巴比妥酸盐受体。计算的标准自由能的结合12结合反应与实验密切一致，并提供洞察的作用，构型熵，preorganization，并诱导适合在系统中研究。计算出的构型熵的变化在幅度上与平均势能加溶剂化能的变化相当，并且它们主要是由结合后的能量威尔斯的平均宽度的变化引起的。一个很强的相关性之间的变化，在结合时的构型能量和构型熵，导致类似于经典entropyenthalpy补偿的近线性补偿。
This study applies a novel computational method to study molecular recognition for three sets of synthetic hosts: molecular clips, molecular tweezers, and a synthetic barbiturate receptor. The computed standard free energies of binding for the 12 binding reactions agree closely with experiment and provide insight into the roles of configurational entropy, preorganization, and induced fit in the systems studied. The computed changes in configurational entropy are comparable in magnitude to the changes in mean potential plus solvation energy, and they result primarily from changes in the average width of the energy wells upon binding. A strong correlation is observed between the changes in configurational energy and configurational entropy upon binding, resulting in near-linear compensation analogous to classical entropyenthalpy compensation.