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

Tatiana Vasilevskaya 1
Tatiana Vasilevskaya
,  , 
Alexander Vladimirovich Nemukhin 2, 3
Alexander Vladimirovich Nemukhin
, 
Walter Thiel 1
Walter Thiel
10.1016/j.mencom.2016.04.010
Published 2016-04-28
Communication , Volume 26, Issue 3, 209-211
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Vasilevskaya T. et al. Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations // Mendeleev Communications. 2016. Vol. 26. No. 3. pp. 209-211.
GOST all authors (up to 50) Copy
Vasilevskaya T., Khrenova M. G., Nemukhin A. V., Thiel W. Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations // Mendeleev Communications. 2016. Vol. 26. No. 3. pp. 209-211.
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TY - JOUR
DO - 10.1016/j.mencom.2016.04.010
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.04.010
TI - Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations
T2 - Mendeleev Communications
AU - Vasilevskaya, Tatiana
AU - Khrenova, Mariya Grigor'evna
AU - Nemukhin, Alexander Vladimirovich
AU - Thiel, Walter
PY - 2016
DA - 2016/04/28
PB - Mendeleev Communications
SP - 209-211
IS - 3
VL - 26
ER -
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@article{2016_Vasilevskaya,
author = {Tatiana Vasilevskaya and Mariya Grigor'evna Khrenova and Alexander Vladimirovich Nemukhin and Walter Thiel},
title = {Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations},
journal = {Mendeleev Communications},
year = {2016},
volume = {26},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.04.010},
number = {3},
pages = {209--211},
doi = {10.1016/j.mencom.2016.04.010}
}
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Vasilevskaya, Tatiana, et al. “Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations.” Mendeleev Communications, vol. 26, no. 3, Apr. 2016, pp. 209-211. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.04.010.

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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