Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
Daniel J. MermelsteinCharles LinGard NelsonRachael KretschJames Andrew McCammonRoss C. WalkerPublished in: J. Comput. Chem. (2018)
Keyphrases
- free energy
- gpu accelerated
- molecular dynamics
- high performance computing
- belief propagation
- finite element
- upper bound
- real time
- fixed point
- scientific data
- competitive learning
- posterior distribution
- sequence alignment
- protein folding
- data streams
- maximum likelihood
- dynamical systems
- multi view
- grid computing
- markov random field
- neural network