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via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches.
Neha Jain
Md Fulbabu Sk
Amit Mishra
Parimal Kar
Amit Kumar
Published in:
Comput. Biol. Chem. (2022)
Keyphrases
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molecular dynamics
drug discovery
scientific data
high performance computing
molecular dynamics simulations
drug design
three dimensional
computer systems
high throughput
distributed environment
protein folding
virtual screening