Title : Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.

Pub. Date : 2010 Jul 8

PMID : 20550161






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1 In comparison with previous theoretical investigations of the AChE catalytic mechanism, our current study clearly demonstrates the power and advantages of employing Born-Oppenheimer ab initio QM/MM MD simulations in characterizing enzyme reaction mechanisms. oppenheimer acetylcholinesterase (Cartwright blood group) Homo sapiens