Rapid non-empirical approaches for estimating relative binding free energies.

A E Mark; Y Xu; H Liu; W F van Gunsteren

doi:10.18388/abp.1995_4906

Rapid non-empirical approaches for estimating relative binding free energies.

A E Mark Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, Zentrum, Switzerland.;
Y Xu
H Liu
W F van Gunsteren

DOI: https://doi.org/10.18388/abp.1995_4906

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.

Published

1995-12-31

Issue

Vol. 42 No. 4 (1995)

Section

Articles

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