Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
Steffen WolfMarta AmaralMaryse LowinskiFrancois ValléeDjordje MusilJörn GüldenhauptMatthias K. DreyerJörg BomkeMatthias FrechJürgen SchlitterKlaus GerwertPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- molecular dynamics simulations
- molecular dynamics
- protein folding
- drug design
- protein protein
- experimental data
- protein structure
- amino acids
- protein protein interactions
- chemical reaction
- drug discovery
- protein sequences
- high throughput
- high performance computing
- databases
- computational methods
- scheduling problem
- chemical reactions
- query processing