inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations.
Zi YangWei WangYan QiYi YangChen-Hui ChenJia-Zheng LiuGang-Xiu ChuGuan-Hu BaoPublished in: Comput. Biol. Medicine (2022)
Keyphrases
- hiv protease
- scanning electron microscope
- three dimensional
- molecular dynamics
- coarse grained
- drug discovery
- molecular dynamics simulations
- van der waals
- fine grained
- surface reconstruction
- distributed computing
- chemical reactions
- d objects
- sequence analysis
- surface model
- protein folding
- high energy
- simulation model
- range data
- human immunodeficiency virus
- free form
- thin film
- encoding schemes
- protein protein interactions
- numerical simulations
- peer to peer