| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877624 | Journal of Molecular Graphics and Modelling | 2015 | 11 Pages |
Abstract
- 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mohammad Sadegh Sadeghi Googheri, Mohammad Reza Housaindokht, Hassan Sabzyan,