Welcome to the Tvaroska ComputerLab

Our group is interested in applications of computational methods on problems in carbohydrate chemistry, biochemistry, nanoscience and structure-based drug design. Main progress was done in understanding mechanisms of inverting and retaining glycosyltransferases by means of the QM and hybrid QM/MM methods, and in structure-based design of potential transition-state analogs for glycosyltransferases and glycosylhydrolases.

Newest publications

148. Poly(ethylene glycol) at the surface of nanocarriers alters Abeta peptide conformation: Toward engineering of functional nanomedicines for Alzheimer's disease, D. Brambilla, R. Verpillot, B. Le Droumaguet, J. Nicolas, M. Taverna, J. Kona, S. H. Hashemi, B. Lettiero, L. De Kimpe, M. Gobbi, V. Nicolas, W. Scheper, S. M. Moghimi, I. Tvaroska, P. Couvreur, K. Andrieux, ACS Nano, 2012, submitted on February 2.

147. A Hybrid QM/MM study on the catalytic mechanism of the GT-A folded retaining alpha-1,2-mannosyltransferase Kre2p/Mnt1p, A. Bobovska, I. Tvaroska, J. Kona, J. Chem. Theory Comput., 2012, submitted on January 16.

146. QM/MM insight on enzymatic reactions of glycosyltransferases I. Tvaroska, Mini-Rev. Org. Chem., 2011, 8, 263-269.

145. alpha-D-Mannose derivatives as models designed for selective inhibition of Golgi alpha-mannosidase II, M. Polakova, S. Sestak, E. Lattova, L. Petrus, J. Mucha, I. Tvaroska, J. Kona, Eur. J. Med. Chem., 2011, 46, 944-952.

144. The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling, M. Raab, I. Tvaroska, J. Mol. Model., 2011, 17, 1445-1456