Springer Nature
Russian Chemical Bulletin
,  том 60 ,  издание 11 ,  страницы 2196-2204

Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase

Тип публикации: Journal Article
Дата публикации: 2011-11-01
Springer Nature
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БС2
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Краткое описание
The influence of the system separation into the QM and MM parts on the result of quantum mechanical/molecular mechanical (QM/MM) modeling of acetylcholine hydrolysis in the acetylcholinesterase active site was considered. The minimum acceptable quantum subsystem that provides an adequate description of the enzymatic reaction energy profile was identified. The computed energy profiles were analyzed and possible inaccuracies in QM/MM calculations were estimated. The fairly high tetrahedral intermediate stability was demonstrated, which is in a good agreement with the newest experimental observations.
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Lushchekina S. V. et al. Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase // Russian Chemical Bulletin. 2011. Vol. 60. No. 11. pp. 2196-2204.
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Lushchekina S. V., Kaliman I. A., Grigorenko B. L., Nemukhin A. V., Varfolomeev S. D. Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase // Russian Chemical Bulletin. 2011. Vol. 60. No. 11. pp. 2196-2204.
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TY - JOUR
DO - 10.1007/s11172-011-0338-x
UR - http://link.springer.com/10.1007/s11172-011-0338-x
TI - Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase
T2 - Russian Chemical Bulletin
AU - Lushchekina, S V
AU - Kaliman, I A
AU - Grigorenko, B. L.
AU - Nemukhin, A. V.
AU - Varfolomeev, S. D.
PY - 2011
DA - 2011/11/01
PB - Springer Nature
SP - 2196-2204
IS - 11
VL - 60
SN - 1066-5285
SN - 1573-9171
ER -
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@article{2011_Lushchekina,
author = {S V Lushchekina and I A Kaliman and B. L. Grigorenko and A. V. Nemukhin and S. D. Varfolomeev},
title = {Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase},
journal = {Russian Chemical Bulletin},
year = {2011},
volume = {60},
publisher = {Springer Nature},
month = {nov},
url = {http://link.springer.com/10.1007/s11172-011-0338-x},
number = {11},
pages = {2196--2204},
doi = {10.1007/s11172-011-0338-x}
}
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Lushchekina, S. V., et al. “Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase.” Russian Chemical Bulletin, vol. 60, no. 11, Nov. 2011, pp. 2196-2204. http://link.springer.com/10.1007/s11172-011-0338-x.