Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities
M. Rami Reddy, Mark D. Erion, Atul Kumar Agarwal · Reviews in computational chemistry · 2000
This chapter contains sections titled: Introduction Theory Computational Details Free Energy Perturbation Calculations for Small Molecules Free Energy Perturbation Calculations for Macromolecules Guide to Structure-Based Ligand Optimization Optimization of Ligands to HIV-1 Protease: Using the FEP Method Conclusions Brief Guide for Free Energy Calculations and Their Use in Ligand Optimization