Structure-function relationship of biomolecules; the development of methods for the investigation of the three-dimensional shape of carbohydrates in solution; and a description of conformational properties of oligo- and polysaccharides in solution combining NMR measurements and molecular modelling; modelling of reaction mechanisms of glycosylhydrolases and glycosyltransferases; computer-aided drug design.

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

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

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

I. Tvaroska
Structural Insights into the Catalytic Mechanism and Transition State of Glycosyltransferases using ab initio Molecular Modeling.
Trends Glycoscience Glycotechnology (TIGG), 2005, 17, 177-190.

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

F. R. Taravel, K. Mazeau, and I. Tvaroska
Computer Modeling of Polysaccharide-Polysaccharide Interactions. Polysaccharides: Structural Diversity and Functional Versatility.
(S. Dumitriu, ed.), Marcel Dekker, Inc., New York, 2004, Chapter 6, 281-304, ISBN: 0-8247-5480.

I. Tvaroska
Molecular modeling insights into the catalytic mechanism of the retaining galactosyltransferase LgtC.
Carbohydr. Res. 2004, 339, 1007-1014.

F. Peri, J. Jimenez-Barbero, V. Garcia-Aparicio, I. Tvaroska, and F. Nicotra
Synthesis and Conformational Analysis of Novel N(OCH3)-linked Disaccharide Analogues.
Chem. Eur. J. 2004, 10, 1433-1444.

T.-Y. Yen, B. A. Macher, S. Bryson, X. Chang, I. Tvaroska, R. Tse, S. Takeshita, A. M. Lew, and A. Datti
Highly Conserved Cysteines of Mouse Core 2 β1,6-N-Acetylglucosaminyltransferase I Form a Network of Disulfide Bonds and Include a Thiol That Affects Enzyme Activity.
J. Biol. Chem. 2003, 278, 45864-45881.

I. Tvaroška, I. Andre and J.P. Carver
Catalytic Mechanism of the Inverting N-acetylglucosaminyltransferase I: DFT Quantum Mechanical Study of the Raction Pathway and Determination of the Transition State Structure.
Glycobiology 2003, 13, 559-566.

I. André, I. Tvaroška, and J. P. Carver
On the Reaction Pathways and Determination of Transition State Structures for Retaining α-Galactosyltransferases.
Carbohydr. Res. 2003, 338, 867-879.

I. Tvaroska, F. R. Taravel, J. P. Utille, J. P. Carver
Quantum Mechanical and NMR Spectroscopy studies on the Conformations of the Hydroxymethyl and Methoxymethyl Groups in Aldohexosides.
Carbohydr. Res. 2002, 337, 353-367.

M. Rao and I. Tvaroska
Structure of Bovine α-1,3-Galactosyltransferase and its Complexes with UDP and DPGal Inferred from Molecular Modeling.
Proteins 2001, 44, 428-434.