Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis.
Khattab Al-KhafajiTugba Taskin TokPublished in: Comput. Methods Programs Biomed. (2020)
Keyphrases
- free energy
- molecular dynamics
- molecular dynamics simulations
- belief propagation
- upper bound
- fixed point
- high performance computing
- competitive learning
- posterior distribution
- approximate inference
- scientific data
- graphical models
- protein folding
- message passing
- fluid flow
- probability distribution
- computer vision
- maximum likelihood
- higher order
- bayesian networks