| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382500 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
⺠Acylation stage of acetylcholine hydrolysis by acetylcholinesterase was considered. ⺠Stability of the first tetrahedral intermediate consistent with experiments was confirmed. ⺠QM/MM and fragment molecular orbital approaches were applied. ⺠GAMESS(US) code operational on the 'RSC Tornado' computational cluster was used.
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Authors
Igor V. Polyakov, Bella L. Grigorenko, Alexander A. Moskovsky, Vladimir M. Pentkovski, Alexander V. Nemukhin,