RAPID NONEMPIRICAL APPROACHES FOR ESTIMATING RELATIVE BINDING FREE-ENERGIES

Authors
MARK AE XU YW LIU HY VANGUNSTEREN WF
Citation
Ae. Mark et al., RAPID NONEMPIRICAL APPROACHES FOR ESTIMATING RELATIVE BINDING FREE-ENERGIES, Acta Biochimica Polonica, 42(4), 1995, pp. 525-535
Citations number
29
Categorie Soggetti
Biology
Journal title
Acta Biochimica Polonica → ACNP
ISSN journal
0001527X
Volume
42
Issue
4
Year of publication
1995
Pages
525 - 535
Database
ISI
SICI code
0001-527X(1995)42:4<525:RNAFER>2.0.ZU;2-T
Abstract
Rapid non-empirical methods for estimating binding free energies are r eviewed. A novel approach based on the application of the free energy perturbation formula to a biased ensemble is presented. Preliminary re sults demonstrating the applicability of this approach in protein syst ems are shown and the potential of this method in structure-based drug design is discussed.