On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase
Bella Grigorenko
1
,
Dmitry Morozov
1
,
Mikhail S Kochetov
1
,
S. Lushchekina
2
,
Sergei D. VARFOLOMEEV
3, 4
Publication type: Journal Article
Publication date: 2013-03-01
scimago Q1
wos Q1
SJR: 1.120
CiteScore: 8.6
Impact factor: 5.4
ISSN: 00092797, 18727786
PubMed ID:
22982775
General Medicine
Toxicology
Abstract
We re-visited the results of quantum mechanics--molecular mechanics (QM/MM) approaches aiming to construct the reaction energy profile for the acylation stage of acetylcholine hydrolysis by acetylcholinesterase. The main emphasis of this study was on the energy of the first tetrahedral intermediate (TI) relative to the level of the enzyme-substrate (ES) complex for which contradictory data from different works had been reported. A new series of stationary points on the potential energy surface was calculated by using electronically embedding QM/MM schemes when starting from the crystal structure mimicking features of the reaction intermediate (PDB ID: 2VJA). A thoughtful analysis allows us to conclude that the energy of TI should be lower than that of ES, and a proper treatment of contributions from the oxyanion hole residues accounts for their relative positions.
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18
Total citations:
18
Citations from 2024:
2
(11%)
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GOST
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Nemukhin A. et al. On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase // Chemico-Biological Interactions. 2013. Vol. 203. No. 1. pp. 51-56.
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Nemukhin A., Grigorenko B., Morozov D., Kochetov M. S., Lushchekina S., VARFOLOMEEV S. D. On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase // Chemico-Biological Interactions. 2013. Vol. 203. No. 1. pp. 51-56.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.cbi.2012.08.027
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009279712001652
TI - On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase
T2 - Chemico-Biological Interactions
AU - Nemukhin, Alexander
AU - Grigorenko, Bella
AU - Morozov, Dmitry
AU - Kochetov, Mikhail S
AU - Lushchekina, S.
AU - VARFOLOMEEV, Sergei D.
PY - 2013
DA - 2013/03/01
PB - Elsevier
SP - 51-56
IS - 1
VL - 203
PMID - 22982775
SN - 0009-2797
SN - 1872-7786
ER -
Cite this
BibTex (up to 50 authors)
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@article{2013_Nemukhin,
author = {Alexander Nemukhin and Bella Grigorenko and Dmitry Morozov and Mikhail S Kochetov and S. Lushchekina and Sergei D. VARFOLOMEEV},
title = {On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase},
journal = {Chemico-Biological Interactions},
year = {2013},
volume = {203},
publisher = {Elsevier},
month = {mar},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009279712001652},
number = {1},
pages = {51--56},
doi = {10.1016/j.cbi.2012.08.027}
}
Cite this
MLA
Copy
Nemukhin, Alexander, et al. “On quantum mechanical-molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase.” Chemico-Biological Interactions, vol. 203, no. 1, Mar. 2013, pp. 51-56. https://linkinghub.elsevier.com/retrieve/pii/S0009279712001652.