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J Org Chem. 2003 Feb 21;68(4):1539-47.

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

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1
Department of Chemistry, Faculty of Sciences, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.

Abstract

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.

PMID:
12585899
DOI:
10.1021/jo0265636
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