Free Energy Predictions of Ligand Binding to an α-Helix Using Steered Molecular Dynamics and Umbrella Sampling Simulations.
Jan K. MarzinekPeter J. BondGuoping LianYanyan ZhaoLujia HanMassimo G. NoroEfstratios N. PistikopoulosAthanasios MantalarisPublished in: J. Chem. Inf. Model. (2014)
Keyphrases
- molecular dynamics
- free energy
- molecular dynamics simulations
- high performance computing
- belief propagation
- fixed point
- scientific data
- upper bound
- competitive learning
- protein folding
- approximate inference
- random sampling
- posterior distribution
- sample size
- neural network
- energy minimization
- graphical models
- markov random field