Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations
Тип публикации: Journal Article
Дата публикации: 2016-05-25
scimago Q3
wos Q3
БС1
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Краткое описание
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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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.
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Vasilevskaya T., Khrenova M. G., Nemukhin A., 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://doi.org/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, Maria G.
AU - Nemukhin, Alexander
AU - Thiel, Walter
PY - 2016
DA - 2016/05/25
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 209-211
IS - 3
VL - 26
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2016_Vasilevskaya,
author = {Tatiana Vasilevskaya and Maria G. Khrenova and Alexander 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 = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {may},
url = {https://doi.org/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, May. 2016, pp. 209-211. https://doi.org/10.1016/j.mencom.2016.04.010.