Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes.
Yang ZhouRongfeng ZouGuanglin KuangBengt LångströmChrister HalldinHans ÅgrenYaoquan TuPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- protein folding
- molecular dynamics
- low energy
- amino acids
- protein structure prediction
- drug design
- secondary structure
- molecular dynamics simulations
- random sampling
- coarse grained
- sampling strategy
- protein sequences
- protein structure
- virtual screening
- sampling methods
- sampling algorithm
- numerical simulations
- high throughput
- fine grained
- active learning
- amino acid sequences
- protein protein
- chemical reaction
- high precision