Welcome to the Tvaroska ComputerLab


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

143. Binding of beta-D-glucosides and beta-D-mannosides by rice and barley beta-D-glycosidases with distinct substrate specificities, T. Kuntothom, M. Raab, I. Tvaroska, S. Fort, S. Pengthaisong, J. Canada, L. Calle, J. Jimenez-Barbero, J. R. K. Cairns, M. Hrmova, Biochemistry, 2010, 49, 8779-8793.

142. Modelling of beta-D-glucopyranose ring distortion in different force fields: A metadynamics study, V. Spiwok, B. Kralova, I. Tvaroska, Carbohydr. Res., 2010, 345, 530-537.

141. Metadynamic modeling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides, V. Spiwok, I. Tvaroska, Carbohydr. Res., 2009, 344, 1575-1581.

140. Hybrid Quantum Mechanical/Molecular Mechanical Investigation of the beta-1,4-Galactosyltransferase-I Mechanism in hexopyranosides, M. Krupicka, I. Tvaroska, J. Phys. Chem. B, 2009, 113, 11314-11319.

139. Comparative DFT study on alpha-glycosidic bond in reactive species of galactosyl diphosphates, J. Kona, I. Tvaroska, Chem. Papers, 2009, 63, 598-607.

138. Conformational free energy surface of alpha-N-acetylneuraminic acid: An interplay between hydrogen bonding and solvation, V. Spiwok, I. Tvaroska, J. Phys. Chem. B, 2009, 113, 9589-9594.

137. Synthesis of saccharide precursors for preparation of potential inhibitors of glycosyltranferases J. Hirsch, M. Koos, I. Tvaroska, Chem. Papers, 2009, 63, 329-335.

136. Continuous metadynamics in essential coordinates as a tool for free energy modelling, of conformational changes V. Spiwok, B. Kralova, I. Tvaroska, J. Mol. Model., 2008, 14, 995-1002.

135. DFT and docking study of potential transition state analogue inhibitors of glycosyltransferases, L. Sihelnikova, S. Kozmon, I. Tvaroska, Collect. Czech. Chem. Commun., 2008, 73, 591-607.

134. Enantioselective epoxidation of electrophilic olefins by using glycosyl hydroperoxides, W. Kosnik, W. Bocian, L. Kozerski, I. Tvaroska, M. Chmielewski, Chem. Eur. J., 2008, 14, 6087-6097.

133. DFT calculations of the anomeric and exo-anomeric effect of the hydroperoxy and peroxy groups, W. Kosnik, W. Bocian, M. Chmielewski, I. Tvaroska, Carbohydr. Res., 2008, 343, 1463-1472.

132. Resolution of racemic N-benzyl alpha-amino acids by liquid-liquid extraction: A practical method using a lipophilic chiral cobalt(III) salen complex and mechanistic studies, P. Dzygiel, T. B. Reeve, U. Piarulli, M. Krupicka, I. Tvaroska, C. Gennari, Eur. J. Org. Chem., 2008, 1253-1264.

131. Elucidation of the Au-S bond in a passivated gold cluster through density functional theory calculations, L. Sihelnikova, I. Tvaroska, J. Phys.: Condens. Matter, 2008, 20, 064214.

130. Comparison of docking methods for carbohydrate binding in calcium-dependent lectins and prediction of the carbohydrate binding mode to sea cucumber lectin CEL-III, A. Nurisso, S. Kozmon, A. Imberty, Mol. Sim., 2008, 34, 469-479.

129. Elimination of isocyanate and isothiocyanate molecules at the electrospray ionization ion trap, electrospray ionization quadrupole time-of-flight and matrix-assisted laser desorption/ionization time-of-flight tandem mass spectrometry fragmentation of sodium cationized brassitin, brassinin and their glycosides, S. Bekesova, V. Kovacik, I. Tvaroska, Z. Curillova, L. Skultety, P. Rehulka Eur. J. Mass Spectrom., 2007, 13, 147-154.

128. Step by step towards understanding gold glyconanoparticles as elements of the nanoworld, L. Sihelnikova, I. Tvaroska, Chem. Papers, 2007, 61, 237-255.

127. Catalytic mechanism of glycosyltransferases: Hybrid quantum mechanical/molecular mechanical study of inverting N-acetylglucosaminyltransferase I, S. Kozmon, I. Tvaroska, J. Am. Chem. Soc., 2006, 128, 16921-16927.

126. DFT study on 3-substituted tetrahydropyran-2-yl radicals, S. Kozmon, I. Tvaroska, Collect. Czech. Chem. Commun., 2006, 71, 1453-1469.

125. Molecular modeling of retaining glycosyltransferases, I. Tvaroska,NMR spectroscopy and computer modeling of carbohydrates: Recent advances, ACS Symposium Series, 2006, 930, 285-301.

124. Positive electrospray ion trap multistage mass spectrometric fragmentacion of synthetic analogs of saccharide part of lipopolysaccharides of vibrio cholerae O:1, V. Kovacik, S. Bekesova, I. Tvaroska, P. Kovac, J. Am. Soc. Mass Spectrom., 2006, 17, 749-756.

123. Structural insights into the catalytic mechanism and transition state of glycosyltransferases using ab initio molecular modeling, I. Tvaroska, Trends Glycosci. Glycotechnol., 2005, 17, 177-190.

122. Potential transition-state analogs for glycosyltransferases. Design and DFT calculations of conformational Behavior, M. Raab, S. Kozmon, I. Tvaroska, Carbohydr. Res., 2005, 340, 1051-1057.

Publications 2004-1971