Free Energy Calculations for Protein-Ligand Binding Prediction.

Abstract excerpt

Computational prediction of protein-ligand binding involves initial determination of the binding mode and subsequent evaluation of the strength of the protein-ligand interactions, which directly correlates with ligand binding affinities. As a consequence of increasing computer power, rigorous approaches to calculate protein-ligand binding affinities, such as free energy perturbation (FEP) methods, are becoming an...

Topics

• Algorithms
• Computer-Aided Design
• Drug Design
• Drug Discovery
• In Vitro Techniques
• Ligands
• Molecular Dynamics Simulation
• Mutagenesis, Site-Directed
• Mutation
• Protein Binding
• Proteins