Studies of the Mechanism of Selectivity of Protein Tyrosine Phosphatase 1B (PTP1B) Bidentate Inhibitors Using Molecular Dynamics Simulations and Free Energy Calculations.
Lei FangHuai ZhangWei CuiMingjun JiPublished in: J. Chem. Inf. Model. (2008)
Keyphrases
- molecular dynamics simulations
- free energy
- molecular dynamics
- belief propagation
- upper bound
- fixed point
- protein protein interactions
- protein sequences
- competitive learning
- protein folding
- graph cuts
- scientific data
- high performance computing
- probability distribution
- amino acids
- graphical models
- protein structure
- distributed systems
- bayesian networks