Accurate calculation of side chain packing and free energy with applications to protein molecular dynamics.
John M. JumperNabil F. FarukKarl F. FreedTobin R. SosnickPublished in: PLoS Comput. Biol. (2018)
Keyphrases
- dynamic programming
- molecular dynamics
- free energy
- molecular dynamics simulations
- scientific data
- high performance computing
- protein folding
- belief propagation
- fixed point
- upper bound
- fluid flow
- competitive learning
- markov random field
- computational methods
- three dimensional
- graphical models
- semi supervised
- bayesian networks