T. Vasilevskaya

Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests.

W. Thiel, T. Vasilevskaya, 2016, Journal of chemical theory and computation.

Solvent water interactions within the active site of the membrane type I matrix metalloproteinase.

W. Thiel, W. Lubitz, T. Vasilevskaya, 2017, Physical chemistry chemical physics : PCCP.

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase‐2

Walter Thiel, Tatiana Vasilevskaya, Maria G. Khrenova, 2016, J. Comput. Chem..

Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modeling

Walter Thiel, Tatiana Vasilevskaya, Maria G. Khrenova, 2015, J. Comput. Chem..

Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

W. Thiel, T. Vasilevskaya, M. Heyden, 2017, The journal of physical chemistry. B.

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

W. Thiel, T. Vasilevskaya, A. Nemukhin, 2016 .

Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modeling

W. Thiel, T. Vasilevskaya, A. Nemukhin, 2015, J. Comput. Chem..