Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations.
Ping QianHao-Bo GuoYufei YueLiang WangXiaohan YangHong GuoPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- molecular dynamics
- free energy
- molecular dynamics simulations
- high performance computing
- belief propagation
- competitive learning
- protein folding
- scientific data
- fixed point
- fluid flow
- approximate inference
- upper bound
- posterior distribution
- machine learning
- statistical methods
- self organizing maps
- distributed systems