Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation.
Hongli LiuRui HanJiazhong LiHuanxiang LiuLifang ZhengPublished in: J. Comput. Aided Mol. Des. (2016)
Keyphrases
- molecular dynamics simulations
- free energy
- amino acids
- molecular dynamics
- protein folding
- protein sequences
- protein structure prediction
- secondary structure
- fixed point
- belief propagation
- drug discovery
- protein structure
- posterior distribution
- protein function
- upper bound
- competitive learning
- sequence alignment
- physico chemical
- scientific data
- three dimensional
- dynamical systems