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