Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria.
Meekyum Olivia KimPatrick G. BlachlyJames Andrew McCammonPublished in: PLoS Comput. Biol. (2015)
Keyphrases
- hiv protease
- coarse grained
- protein protein interactions
- fine grained
- human immunodeficiency virus
- dynamic model
- fixed point
- sequence analysis
- encoding schemes
- game theoretic
- viewpoint
- high level
- dynamical systems
- computational methods
- markov random field
- higher order
- encoding scheme
- game theory
- long run
- linear support vector machines