Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.
Anastasia SaarMohammad Mehdi GhahremanpourJulian Tirado-RivesWilliam L. JorgensenPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- hiv protease
- free energy
- coarse grained
- fine grained
- human immunodeficiency virus
- protein protein interactions
- sequence analysis
- severe acute respiratory syndrome
- linear support vector machines
- belief propagation
- drug resistance
- fixed point
- upper bound
- posterior distribution
- approximate inference
- image segmentation
- protein sequences
- input image
- pairwise