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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-1396-5 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-8488-5
Genre: Journal Article

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 Creators:
Vasilevskaya, Tatiana1, Author           
Khrenova, Maria G.2, Author
Nemukhin, Alexander V.2, 3, Author
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation, ou_persistent22              
3N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 119334 Moscow, Russian Federation, ou_persistent22              

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 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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Language(s): eng - English
 Dates: 2015-12-112016-05-252016-05
 Publication Status: Issued
 Pages: 3
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.mencom.2016.04.010
 Degree: -

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Title: Mendeleev Communications
  Other : Mendeleev Commun.
Source Genre: Journal
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Publ. Info: Moscow : Elsevier B. V.
Pages: - Volume / Issue: 26 (3) Sequence Number: - Start / End Page: 209 - 211 Identifier: ISSN: 0959-9436
CoNE: https://pure.mpg.de/cone/journals/resource/954925273430