Computational Studies on Pseudorotaxanes by Molecular Dynamics and Free Energy Perturbation Simulations
The Journal of Organic Chemistry2003Vol. 68(4), pp. 1539–1547
Citations Over TimeTop 12% of 2003 papers
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.
Related Papers
- → Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design(2014)73 cited
- → Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation(2018)23 cited
- → Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability(2019)7 cited
- → Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study(1995)9 cited
- → Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability(2019)