Computational studies on pseudorotaxanes by molecular dynamics and free energy perturbation simulations

被引：27

作者：

Grabuleda, X ^{[1
]}

Ivanov, P ^{[1
]}

Jaime, C ^{[1
]}

机构：

[1] Univ Autonoma Barcelona, Dept Chem, Fac Sci, Bellaterra 08193, Spain

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2003年 / 68卷 / 04期

关键词：

D O I：

10.1021/jo0265636

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A computational scheme that comprises the utilization of the AMBER force field with RESP charges and an explicit solvent model for acetonitrile proved to be useful for studying the structures and energetics of pseudorotaxanes of benzidine and 4,4'-biphenol with cyclobis(paraquat-p-phenylene). The scheme can be further utilized for modeling [2]rotaxanes.

引用

页码：1539 / 1547

页数：9

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