Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.
Yunhui GeOliver J. MellingWeiming DongJonathan W. EssexDavid L. MobleyPublished in: J. Comput. Aided Mol. Des. (2022)
Keyphrases
- monte carlo
- adaptive sampling
- importance sampling
- markov chain
- monte carlo simulation
- markovian decision
- monte carlo methods
- simulation study
- markov chain monte carlo
- monte carlo method
- particle filter
- global illumination
- machine learning
- stochastic approximation
- matrix inversion
- model selection
- monte carlo tree search
- quasi monte carlo