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

Xavi Grabuleda, Petko Ivanov, Carlos Jaime

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Resum

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.
Idioma originalAnglès
Pàgines (de-a)1539-1547
RevistaJournal of Organic Chemistry
Volum68
Número4
DOIs
Estat de la publicacióPublicada - 21 de febr. 2003

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