Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation.
Jignesh PrajapatiRohit PatelDweipayan GoswamiMeenu SarafRakesh M. RawalPublished in: Comput. Biol. Medicine (2021)
Keyphrases
- hiv protease
- molecular dynamics
- coarse grained
- free energy
- database
- molecular dynamics simulations
- fine grained
- protein folding
- sequence analysis
- protein protein interactions
- human immunodeficiency virus
- high performance computing
- databases
- linear support vector machines
- database systems
- scientific data
- encoding schemes
- fixed point
- drug resistance
- neural network
- protein sequences
- belief propagation
- secondary structure
- computing systems
- computing environments
- fluid flow
- probabilistic model