Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.
Stephanie B. A. De BeerAlice GlättliJohannes HutzlerNico P. E. VermeulenChris OostenbrinkPublished in: J. Comput. Chem. (2011)
Keyphrases
- free energy
- molecular dynamics simulations
- molecular dynamics
- belief propagation
- protein folding
- upper bound
- fixed point
- competitive learning
- posterior distribution
- approximate inference
- graphical models
- amino acids
- energy minimization
- hyperparameters
- neural network
- high performance computing
- message passing
- graph cuts
- bayesian networks
- three dimensional