Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B: Structural and reaction pathway analysis

- Hydrolysis and perhydrolysis of acylated-CALB are modeled.
- Computational free-energy profiles are determined.
- Theoretical possibility of reactions is confirmed.
- CALB is purposed as an alternative to catalyze the ACh hydrolysis and perhydrolysis.
- Hydrogen bond role in the activation energy values are investigated.