Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking.
Gert-Jan BekkerMitsugu ArakiKanji OshimaYasushi OkunoNarutoshi KamiyaPublished in: J. Comput. Chem. (2020)
Keyphrases
- molecular dynamics
- exhaustive search
- solution space
- search space
- high performance computing
- molecular dynamics simulations
- protein folding
- computational complexity
- scientific data
- fluid flow
- dynamic programming
- search methods
- hiv protease
- genetic algorithm
- simulated annealing
- data analysis
- optimal solution
- scheduling problem
- lower bound
- database systems