Impact of Ribosomal Modification on the Binding of the Antibiotic Telithromycin Using a Combined Grand Canonical Monte Carlo/Molecular Dynamics Simulation Approach.
Meagan C. SmallPedro E. M. LopesRodrigo B. AndradeAlexander D. MacKerell Jr.Published in: PLoS Comput. Biol. (2013)
Keyphrases
- monte carlo
- molecular dynamics
- molecular dynamics simulations
- monte carlo simulation
- high performance computing
- scientific data
- markov chain
- escherichia coli
- importance sampling
- monte carlo tree search
- protein folding
- adaptive sampling
- particle filter
- monte carlo methods
- variance reduction
- databases
- point processes
- matrix inversion
- fluid flow
- markovian decision
- game tree
- learning algorithm
- data generation
- building blocks
- data collection