Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods

- Glycosyltransferases (GTs) catalyze glycosidic bond formation.
- Catalytic mechanism of inverting and retaining GTs.
- Hybrid quantum mechanics/molecular mechanics (QM/MM) methods.
- Application of QM/MM methods to glycosyltransferase catalyzed reactions.
- Detailed atomistic insights into the mechanisms and transition states of GTs.