Publications of Tatiana Vasilevskaya

Decaneto, E.; Vasilevskaya, T.; Kutin, Y.; Ogata, H.; Grossman, M.; Sagi, I.; Havenith, M.; Lubitz, W.; Thiel, W.; Cox, N. Solvent Water Interactions Within the Active Site of the Membrane Type I Matrix Metalloproteinase. Physical Chemistry Chemical Physics 2017, 19, 30316–30331.

Pattni, V.; Vasilevskaya, T.; Thiel, W.; Heyden, M. Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B 2017, 121, 7431–7442.

Vasilevskaya, T.; Thiel, W. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. Journal of Chemical Theory and Computation 2016, 12, 3561–3570.

Vasilevskaya, T.; Khrenova, M. G.; Nemukhin, A. V.; Thiel, W. Methodological Aspects of QM/MM Calculations: A Case Study on Matrix Metalloproteinase-2. Journal of Computational Chemistry 2016, 37, 1801–1809.

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, 26, 209–211.

Vasilevskaya, T.; Khrenova, M. G.; Nemukhin, A. V.; Thiel, W. Mechanism of Proteolysis in Matrix Metalloproteinase-2 Revealed by QM/MM Modeling. Journal of Computational Chemistry 2015, 36, 1621–1630.