Marine derived compounds as binders of the White spot syndrome virus VP28 envelope protein: In silico insights from molecular dynamics and binding free energy calculations.
K. C. SivakumarT. P. SajeevanI. S. Bright SinghPublished in: Comput. Biol. Chem. (2016)
Keyphrases
- molecular dynamics
- free energy
- molecular dynamics simulations
- high performance computing
- belief propagation
- protein folding
- scientific data
- upper bound
- drug discovery
- fixed point
- data mining
- competitive learning
- graphical models
- markov random field
- data generation
- message passing
- dynamic programming
- bayesian networks
- fluid flow
- machine learning
- neural network