Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex.
Julia LiangEleni PitsillouChris KaragiannisKevion K. DarmawanKen NgAndrew HungTom C. KaragiannisPublished in: Comput. Biol. Chem. (2020)
Keyphrases
- hiv protease
- drug design
- coarse grained
- website
- fine grained
- quantitative structure activity
- dynamic environments
- molecular dynamics
- human computer interaction
- information systems
- human immunodeficiency virus
- user interaction
- stability analysis
- protein structure prediction
- sequence analysis
- protein protein interactions
- control system
- three dimensional