Using molecular docking and molecular dynamics to investigate protein-ligand interactions

Molecular docking and molecular dynamics (MD) are powerful tools used to investigate protein-ligand interactions. Molecular docking programs predict the binding pose and affinity of a protein-ligand complex, while MD can be used to incorporate flexibility into docking calculations and gain further information on the kinetics and stability of the protein-ligand bond. This review covers state-of-the-art methods of using molecular docking and MD to explore protein-ligand interactions, with emphasis on application to drug discovery. We also call for further research on combining common molecular docking and MD methods.

Automated summary

Molecular docking and molecular dynamics are powerful tools for studying protein-ligand interactions, predicting binding poses, affinities, and stability. They are widely used in drug discovery and further research on combining common molecular docking and MD methods is recommended for enhanced results.