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

Xavi Grabuleda, Petko Ivanov, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

24 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1539-1547
JournalJournal of Organic Chemistry
Volume68
Issue number4
DOIs
Publication statusPublished - 21 Feb 2003

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