Binding Free Energy Calculations of Bilayer Graphenes Using Molecular Dynamics.
Anastasios GotziasPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- free energy
- molecular dynamics
- belief propagation
- molecular dynamics simulations
- scientific data
- upper bound
- competitive learning
- fixed point
- high performance computing
- posterior distribution
- approximate inference
- neural network
- protein folding
- lower bound
- message passing
- bayesian framework
- graphical models
- data generation
- fine grained
- computer vision