Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein.
Shubhandra TripathiNisanth N. NairPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- drug design
- virtual screening
- protein protein
- drug discovery
- protein protein interactions
- monte carlo
- protein sequences
- protein structure
- random sampling
- high throughput
- protein structure prediction
- amino acids
- molecular dynamics
- predicting protein
- parameter space
- sample size
- sampling strategy
- protein interaction data
- high temperature
- active learning
- sampling algorithm
- binding sites
- computational methods
- neural network
- protein function
- sampled data
- molecular structures