Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system.
Hannah M. BaumannDavid L. MobleyPublished in: J. Comput. Chem. (2024)
Keyphrases
- free energy
- protein structure
- protein folding
- amino acids
- protein structure prediction
- upper bound
- belief propagation
- fixed point
- protein sequences
- secondary structure
- competitive learning
- structural motifs
- graphical models
- approximate inference
- lower bound
- objective function
- posterior distribution
- coarse grained
- probabilistic inference
- protein backbone
- machine learning
- energy minimization
- support vector
- bayesian networks