Moscow University Chemistry Bulletin

, том 70 , издание 6 , страницы 274-277

Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations

Тип публикации: Journal Article

Дата публикации: 2015-11-01

Allerton Press

Moscow University Chemistry Bulletin

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БС3

SJR: 0.153

CiteScore: 1.1

Impact factor: 0.5

ISSN: 00271314, 19350260

DOI: 10.3103/S0027131415060061

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General Chemistry

Краткое описание

The significance of the quantum-mechanical–molecular-mechanical (QM/MM) method in modeling chemical transformations at the active sites of cholinesterases is discussed. Diverse versions of the QM/MM approach are applied to understand the molecular mechanisms of the reactivation reaction of butyrylcholinesterase phosphorylated by the catalytic serine residue.

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1 цитирование

Кулакова Анна

к.ф.-м.н.

37 публикаций, 136 цитирований

Индекс Хирша: 6

Московский государственный университет имени М.В. Ломоносова

Области научных интересов

Механизмы реакций

Молекулярное моделирование

Топ-30

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Nemukhin A. V. et al. Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations // Moscow University Chemistry Bulletin. 2015. Vol. 70. No. 6. pp. 274-277.

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Nemukhin A. V., Kulakova A. M., Lushchekina S. V., Ermilov A., Varfolomeev S. D. Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations // Moscow University Chemistry Bulletin. 2015. Vol. 70. No. 6. pp. 274-277.

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TY - JOUR

DO - 10.3103/S0027131415060061

UR - http://link.springer.com/10.3103/S0027131415060061

TI - Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations

T2 - Moscow University Chemistry Bulletin

AU - Nemukhin, A. V.

AU - Kulakova, A M

AU - Lushchekina, S V

AU - Ermilov, A.Yu.

AU - Varfolomeev, S. D.

PY - 2015

DA - 2015/11/01

PB - Allerton Press

SP - 274-277

IS - 6

VL - 70

SN - 0027-1314

SN - 1935-0260

ER -

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@article{2015_Nemukhin,

author = {A. V. Nemukhin and A M Kulakova and S V Lushchekina and A.Yu. Ermilov and S. D. Varfolomeev},

title = {Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations},

journal = {Moscow University Chemistry Bulletin},

year = {2015},

volume = {70},

publisher = {Allerton Press},

month = {nov},

url = {http://link.springer.com/10.3103/S0027131415060061},

number = {6},

pages = {274--277},

doi = {10.3103/S0027131415060061}

}

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Nemukhin, A. V., et al. “Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations.” Moscow University Chemistry Bulletin, vol. 70, no. 6, Nov. 2015, pp. 274-277. http://link.springer.com/10.3103/S0027131415060061.