Title: The Linear Interaction Energy Method for Predicting Ligand Binding Free Energies
VOLUME: 4 ISSUE: 8
Author(s):Johan Aqvist and John Marelius
Affiliation:Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Box 596, SE-751 24 Uppsala, Sweden
Keywords:linear interaction energy (LIE), human dihydrofolate reductase, Thrombin
Abstract: An overview of the simplified linear interaction energy (LIE) method for calculation of ligand binding free energies is given. This method is based on force field estimations of the receptor-ligand interactions and thermal conformational sampling. A notable feature is that the binding energetics can be predicted by considering only the intermolecular interactions between the ligand and receptor. The approximations behind this approach are examined and different parametrizations of the model are discussed. In general, LIE type of methods appears particularly useful for computational drug lead optimization.
