Journal
MODERN PHYSICS LETTERS B
Volume 35, Issue 8, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217984921300027
Keywords
Molecular docking; molecular dynamics (MD); ensemble docking; consensus docking; blind docking; protein engineering; drug discovery; protein-ligand interactions
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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.
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.
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