Article
Acetylcholinesterase: mechanisms of covalent inhibition of H447I mutant determined by computational analyses.
Chemico-biological interactions - 25 Sept 2008
Cheng Y H, Cheng X L, Radić Z, McCammon J A
Abstract excerpt
The reaction mechanisms of two inhibitor TFK(+) and TFK(0) binding to H447I mutant mouse acetylcholinesterase (mAChE) have been investigated by using a combined ab initio quantum mechanical/molecular mechanical (QM/MM) approach and classical molecular dynamics (MD) simulations. TFK(+) binding to the H447I mutant may proceed with a different reaction mechanism from the wild-type. A water molecule takes over the...
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