Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.
Marcus WiederMarkus FleckBenedict BraunsfeldStefan BoreschPublished in: J. Comput. Chem. (2022)
Keyphrases
- free energy
- molecular dynamics
- belief propagation
- molecular dynamics simulations
- upper bound
- fixed point
- competitive learning
- high performance computing
- scientific data
- protein folding
- graphical models
- posterior distribution
- approximate inference
- lower bound
- fluid flow
- energy minimization
- message passing
- graph cuts
- markov random field
- neural network
- stereo matching
- pairwise
- computer vision