@inproceedings{paperid:1048225,
author = {Sadeghi Googheri, Mohammadsadegh and Housaindokht, Mohammad Reza and Hassan Sabzyan},
title = {Reaction mechanism and free energy profile for acylation of Candida Antarctica lipase B with methylcaprylate and acetylcholine: Density functional theory calculations},
booktitle = {سیزدهمین همایش بیوشیمی فیزیک ایران},
year = {2015},
location = {IRAN},
keywords = {Enzyme-substrate interaction; MD simulation; QM investigation; catalytic hydrolysis; activation energy},
}