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Relative Binding Affinities of Fructose-1,6-Bisphosphatase Inhibitors Calculated Using a Quantum Mechanics-Based Free Energy Perturbation Method

Gready, Jill; Reddy, Rami; Erion, Mark D


Relative solvation and binding free energies were calculated for a series of fructose-1,6-bisphosphatase inhibitors using a free energy perturbation (FEP) method that uses quantum mechanics (QM) for treating the inhibitors and molecular mechanics (MM) for treating the surroundings (solvent and protein). Accuracy was similar to or better than a conventional FEP method, but CPU requirements were 5-fold greater. The QM/MM method was also used to assess the molecular factors responsible for the...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja072905j


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