T. Vasilevskaya, M. G. Khrenova, A. V. Nemukhin, W. Thiel, “Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations”, Mendeleev Commun., 26:3 (2016), 209

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Mendeleev Communications, 2016, Volume 26, Issue 3, Pages 209–211
DOI: https://doi.org/10.1016/j.mencom.2016.04.010 (Mi mendc2161)

This article is cited in 10 scientific papers (total in 10 papers)

Communications

Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations

T. Vasilevskaya^a, M. G. Khrenova^b, A. V. Nemukhin^bc, W. Thiel^a

^a Max-Planck-Institut fuer Kohlenforschung, Muelheim an der Ruhr, Germany
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russian Federation

Full-text PDF (165 kB) Citations (10)

DOI: https://doi.org/10.1016/j.mencom.2016.04.010

Graphic abstract: Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations

Abstract: The simulations of oligopeptide hydrolysis by the matrix metalloproteinase MMP-2 using the density functional tight binding (DFTB) quantum chemistry method and the QM/MM methodology partly reproduce the qualitative features of the reaction mechanism but show deviations of the computed patterns from those obtained with the conventional DFT-based approaches.

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Document Type: Article

Language: English

Citation: T. Vasilevskaya, M. G. Khrenova, A. V. Nemukhin, W. Thiel, “Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations”, Mendeleev Commun., 26:3 (2016), 209–211

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https://www.mathnet.ru/eng/mendc2161

https://www.mathnet.ru/eng/mendc/v26/i3/p209

This publication is cited in the following 10 articles:

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