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

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Abstract

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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Authors and Affiliations

  1. Department of Physical Chemistry, Moscow State University, Moscow, 119991, Russia

    A. V. Nemukhin, A. M. Kulakova, S. V. Lushchekina, A. Yu. Ermilov & S. D. Varfolomeev

Authors
  1. A. V. Nemukhin
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  2. A. M. Kulakova
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  3. S. V. Lushchekina
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  4. A. Yu. Ermilov
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  5. S. D. Varfolomeev
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Corresponding author

Correspondence to A. V. Nemukhin.

Additional information

Original Russian Text © A.V. Nemukhin, A.M. Kulakova, S.V. Lushchekina, A.Yu. Ermilov, S.D. Varfolomeev, 2015, published in Vestnik Moskovskogo Universiteta. Khimiya, 2015, No. 6, pp. 343–347.

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Nemukhin, A.V., Kulakova, A.M., Lushchekina, S.V. et al. Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations. Moscow Univ. Chem. Bull. 70, 274–277 (2015). https://doi.org/10.3103/S0027131415060061

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  • DOI: https://doi.org/10.3103/S0027131415060061

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