Ligand-Induced Structural Changes in TEM-1 Probed by Molecular Dynamics and Relative Binding Free Energy Calculations.
António César PimentaJoão M. MartinsRuben FernandesIrina S. MoreiraPublished in: J. Chem. Inf. Model. (2013)
Keyphrases
- free energy
- molecular dynamics
- belief propagation
- fixed point
- high performance computing
- competitive learning
- scientific data
- molecular dynamics simulations
- protein folding
- posterior distribution
- upper bound
- approximate inference
- high throughput
- fluid flow
- information theoretic
- computational methods
- data generation
- graph cuts