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

Эта публикация цитируется в 10 статьях

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

Аннотация: 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.

Язык публикации: английский

DOI: 10.1016/j.mencom.2016.04.010