Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
Yuchen SunXibing HeTingjun HouLianjin CaiViet Hoang ManJunmei WangPublished in: J. Comput. Chem. (2023)
Keyphrases
- free energy
- highly accurate
- loopy belief propagation
- deterministic annealing
- belief propagation
- upper bound
- high accuracy
- competitive learning
- accurate models
- high quality
- posterior distribution
- fixed point
- objective function
- energy function
- prior knowledge
- probabilistic model
- approximate inference
- similarity measure
- parameter estimation
- graph cuts
- bayesian framework
- graphical models
- energy minimization
- cross validation
- em algorithm
- message passing
- prior information
- statistical methods
- stereo matching
- maximum likelihood
- feature maps
- closed form
- dynamic programming