Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations.
Willem JespersLaura H. HeitmanAdriaan P. IJzermanEddy SoteloGerard J. P. van WestenJohan ÅqvistHugo Gutiérrez-de-TeránPublished in: PLoS Comput. Biol. (2021)
Keyphrases
- free energy
- protein folding
- drug discovery
- belief propagation
- upper bound
- fixed point
- competitive learning
- protein sequences
- protein structure
- approximate inference
- amino acids
- experimentally determined
- posterior distribution
- coarse grained
- graphical models
- neural network
- stereo matching
- model selection
- higher order
- text mining
- hiv protease