Host-guest complexes with protein-ligand-like affinities: computational analysis and design.
Host-guest complexes with protein-ligand-like affinities: computational analysis and design.
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DOI：
10.1021/ja808175m
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发表时间：
2009-03-25
影响因子：
15
通讯作者：
Gilson MK
中科院分区：
文献类型：
--
作者：
Moghaddam S;Inoue Y;Gilson MK
最近发现，将非极性核与阳离子取代基结合的客体以超高亲和力结合在水中的葫芦[7]脲（CB[7]）。本研究使用Mining Minima算法来研究这些非凡关联的物理学，并通过计算测试一系列新的CB[7]配体，这些配体被设计为以类似的高亲和力结合。计算再现了关于二茂铁基客体与CB[7]和β-环糊精的亲和力的关键实验观察，并提供了静电和构型熵作为这些系统中亲和力决定因素的作用的一致观点。新设计的系列化合物基于双环[2.2.2]辛烷核，其大小和极性与现有系列的二茂铁核相似。Mining Minima预测，这些新化合物将像二茂铁一样，以极高的亲和力结合CB[7]。
It has recently been discovered that guests combining a nonpolar core with cationic substituents bind cucurbit[7]uril (CB[7]) in water with ultra-high affinities. The present study uses the Mining Minima algorithm to study the physics of these extraordinary associations and to computationally test a new series of CB[7] ligands designed to bind with similarly high affinity. The calculations reproduce key experimental observations regarding the affinities of ferrocene-based guests with CB[7] and β-cyclodextrin and provide a coherent view of the roles of electrostatics and configurational entropy as determinants of affinity in these systems. The newly designed series of compounds is based on a bicyclo[2.2.2]octane core, which is similar in size and polarity to the ferrocene core of the existing series. Mining Minima predicts that these new compounds will, like the ferrocenes, bind CB[7] with extremely high affinities.
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影响因子：
15
作者：
Bryantsev, VS;Hay, BP
通讯作者：
Hay, BP
影响因子：
3
作者：
Chang, CE;Gilson, MK
通讯作者：
Gilson, MK
影响因子：
3.5
作者：
Dekker, FJ;de Mol, NJ;Liskamp, RMJ
通讯作者：
Liskamp, RMJ
DOI：
10.1073/pnas.86.5.1524
发表时间：
1989-03-01
影响因子：
11.1
作者：
GILSON, MK;HONIG, B
通讯作者：
HONIG, B
影响因子：
3
作者：
BROOKS, BR;BRUCCOLERI, RE;KARPLUS, M
通讯作者：
KARPLUS, M