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

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Vasilevskaya,  Tatiana
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Vasilevskaya, T., Khrenova, M. G., Nemukhin, A. V., & Thiel, W. (2016). Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations. Mendeleev Communications, 26(3), 209-211. doi:10.1016/j.mencom.2016.04.010.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-1396-5
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.