@article{paperid:1043990,
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 calculation},
journal = {Journal of Molecular Graphics and Modelling},
year = {2014},
volume = {54},
month = {November},
issn = {1093-3263},
pages = {131--140},
			numpages = {9},
keywords = {Enzyme-substrate interaction; MD simulation; QM investigation; catalytic hydrolysis; activation energy},
}