Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
Juan Pablo ArconLucas A. DefelipeCarlos P. ModenuttiElias D. LópezDaniel Alvarez-GarciaXavier BarrilAdrian Gustavo TurjanskiMarcelo A. MartiPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- molecular dynamics
- free energy
- molecular dynamics simulations
- scientific data
- high performance computing
- protein folding
- belief propagation
- protein protein
- fixed point
- competitive learning
- upper bound
- data generation
- gene expression
- posterior distribution
- approximate inference
- neural network
- protein structure
- protein sequences
- fluid flow
- bayesian networks
- high throughput
- three dimensional