Rapid non-empirical approaches for estimating relative binding free energies.
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.
Mark
A E
AE
Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, Zentrum, Switzerland.
Xu
Y
Y
Liu
H
H
van Gunsteren
W F
WF
D008962:Models, Theoretical; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*
D011506:Proteins