| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5848269 | Chemico-Biological Interactions | 2013 | 6 Pages |
Abstract
⺠Acylation stage of acetylcholine hydrolysis by acetylcholinesterase is modeled. ⺠Energy relief is computed by electronically embedding QM/MM method. ⺠Analysis of possible discrepancies in different QM/MM results is performed. ⺠Stability of the first tetrahedral intermediate is confirmed.
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Authors
Alexander V. Nemukhin, Bella L. Grigorenko, Dmitry I. Morozov, Mikhail S. Kochetov, Sofya V. Lushchekina, Sergei D. Varfolomeev,