Multidimensional virtual-system coupled canonical molecular dynamics to compute free-energy landscapes of peptide multimer assembly.
Tomonori HayamiJunichi HigoHaruki NakamuraKota KasaharaPublished in: J. Comput. Chem. (2019)
Keyphrases
- free energy
- molecular dynamics
- competitive learning
- high performance computing
- fixed point
- upper bound
- belief propagation
- molecular dynamics simulations
- approximate inference
- scientific data
- posterior distribution
- higher order
- protein folding
- data generation
- lower bound
- amino acids
- maximum likelihood
- fluid flow
- active learning