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

149. Substrate-assisted catalytic mechanism of O-GlcNAc transferase discovered by QM/MM investigation, I. Tvaroska, S. Kozmon, M. Wimmerova, J. Koca J. Am. Chem. Soc., 2012, submitted.

148. PEGylated nanoparticles bind to and alter amyloid-Beta peptide conformation: TowardeEngineering 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, 6, 5897-5908.

147. Binding of beta-amyloid (1-42) peptide to negatively charged phospholipid membranes in the liquid-ordered state: Modeling and experimental studies, H. Ahyayauch, M. Raab, J. V. Busto, N. Andraka, J. L. R. Arrondo, M. Masserini, I. Tvaroska, F. M. Goni, Biophys. J., 2012, 103, 453-463.

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