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

Xavi Grabuleda; Petko Ivanov; Carlos Jaime

doi:10.1021/jo0265636

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

Xavi Grabuleda, Petko Ivanov, Carlos Jaime

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

27 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 language	English
Pages (from-to)	1539-1547
Journal	Journal of Organic Chemistry
Volume	68
Issue number	4
DOIs	https://doi.org/10.1021/jo0265636
Publication status	Published - 21 Feb 2003

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title = "Computational studies on pseudorotaxanes by molecular dynamics and free energy perturbation simulations",

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.",

author = "Xavi Grabuleda and Petko Ivanov and Carlos Jaime",

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AU - Grabuleda, Xavi

AU - Ivanov, Petko

AU - Jaime, Carlos

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N2 - 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.

AB - 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.

U2 - 10.1021/jo0265636

DO - 10.1021/jo0265636

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JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 4

ER -

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

Abstract

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