Computational Studies on Pseudorotaxanes by Molecular Dynamics and Free Energy Perturbation Simulations
Xavi GrabuledaDepartment of Chemistry, Faculty of Sciences, Universitat Autònoma de Barcelona, 08193 Bellaterra, SpainPetko M. IvanovDepartment of Chemistry, Faculty of Sciences, Universitat Autònoma de Barcelona, 08193 Bellaterra, SpainCarlos JaimeDepartment of Chemistry, Faculty of Sciences, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain
2003en
ABI
Annotatsiya
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.
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