Computational redesign of human butyrylcholinesterase for anticocaine medication.


Molecular dynamics was used to simulate the transition state for the first chemical reaction step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its mutants. The simulated results demonstrate that the overall hydrogen bonding between the carbonyl oxygen of (-)-cocaine benzoyl ester and the oxyanion hole of BChE in the TS1… (More)


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@article{Pan2005ComputationalRO, title={Computational redesign of human butyrylcholinesterase for anticocaine medication.}, author={Yongmei Pan and Daquan Gao and Wenchao Yang and Hoon Young Cho and Guangfu Yang and Hsin-Hsiung Tai and Chang-Guo Zhan}, journal={Proceedings of the National Academy of Sciences of the United States of America}, year={2005}, volume={102 46}, pages={16656-61} }