Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

- Several conformers of R- and S-propranolol may be acylated by CalB.
- R-propranolol forms more near attack conformers. Therefore it reacts faster.
- Enzyme-substrate interactions affecting the enantioselectivity are identified.