Reaction mechanism and free energy profile for acylation of Candida Antarctica lipase B with methylcaprylate and acetylcholine: Density functional theory calculations

- Acylation stages of MEC and ACh hydrolysis by CALB are modeled.
- Activation free energies are computed by DFT studies.
- New application for CALB is purposed.
- Stabilizing role of oxyanion hole is examined by AIM and NBO tools.