Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.
M. Rami ReddyMark D. ErionPublished in: J. Comput. Aided Mol. Des. (2009)
Keyphrases
- free energy
- perturbation method
- belief propagation
- graph cuts
- higher order
- fixed point
- competitive learning
- data perturbation
- upper bound
- approximate inference
- graphical models
- unsupervised learning
- energy function
- image reconstruction
- data sets
- energy minimization
- message passing
- posterior distribution
- machine learning
- neural network