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Rapid non-empirical approaches for estimating relative binding free energies
1Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, Zentrum, Switzerland.
Acta Biochimica Polonica
|January 1, 1995
Abstract:
Rapid non-empirical methods for estimating binding free energies are reviewed. A novel approach based on the application of the free energy perturbation formula to a biased ensemble is presented. Preliminary results demonstrating the applicability of this approach in protein systems are shown and the potential of this method in structure-based drug design is discussed.