All Stories

  1. Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

    Article • PLoS Computational Biology, April 2015, PLOS

    Igor Tvaroska

  2. Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods

    Article • Carbohydrate Research, February 2015, Elsevier

    Igor Tvaroska

  3. Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Igor Tvaroska

  4. QM/MM Methods for Studying Enzymatic Reactions of Glycosyltransferases

    Article • January 2015, Springer Science + Business Media

    Igor Tvaroska

  5. Synthesis of potential inhibitors of glycosyltransferases representing UDP-GlcNAc

    Article • Chemical Papers, January 2015, Springer Science + Business Media

    Igor Tvaroska

  6. Molecular dynamic studies of amyloid-beta interactions with curcumin and Cu2+ ions

    Article • Chemical Papers, January 2015, Springer Science + Business Media

    Igor Tvaroska

  7. Development of transition state analogue inhibitors for N-acetylglycosyltransferases bearing D-psicoor D-tagatofuranose scaffolds

    Article • Chemical Papers, January 2015, Springer Science + Business Media

    Igor Tvaroska

  8. A theoretical study on the catalytic mechanism of the retaining α-1,2-mannosyltransferase Kre2p/Mnt1p: the impact of different metal ions on catalysis

    Article • Organic & Biomolecular Chemistry, January 2014, Royal Society of Chemistry

    Juraj Kona, Igor Tvaroska

  9. Carbohydrate–Protein Interactions

    Article • January 2014, Elsevier

    Igor Tvaroska

  10. A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 β1,6-N-Acetylglucosaminyltransferase

    Article • Chemistry - A European Journal, April 2013, Wiley

    Igor Tvaroska

  11. Toward an Accurate Conformational Modeling of Iduronic Acid

    Article • The Journal of Physical Chemistry, January 2013, American Chemical Society (ACS)

    Igor Tvaroska

  12. Substrate-Assisted Catalytic Mechanism of O -GlcNAc Transferase Discovered by Quantum Mechanics/Molecular Mechanics Investigation

    Article • Journal of the American Chemical Society, September 2012, American Chemical Society (ACS)

    Igor Tvaroska

  13. Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space

    Article • Journal of Chemical Information and Computer Sciences, March 2012, American Chemical Society (ACS)

    Igor Tvaroska

  14. QM/MM Insight on Enzymatic Reactions of Glycosyltransferases

    Article • Mini-Reviews in Organic Chemistry, August 2011, Bentham Science Publishers

    Igor Tvaroska

  15. Interaction of Monomeric Amyloid Beta-Protein (ABETA-42)with Bilayers Containing Anionic Phospholipids

    Article • Biophysical Journal, February 2011, Elsevier

    Igor Tvaroska

  16. The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling

    Article • Journal of Molecular Modeling, September 2010, Springer Science + Business Media

    Igor Tvaroska

  17. ChemInform Abstract: Anomeric and exo-Anomeric Effects in Carbohydrate Chemistry

    Article • ChemInform, August 2010, Wiley

    Igor Tvaroska

  18. ChemInform Abstract: Carbon-Proton Coupling Constants in the Conformational Analysis of Sugar Molecules

    Article • ChemInform, August 2010, Wiley

    Igor Tvaroska

  19. ChemInform Abstract: Conformational Analysis of Carbohydrates Inferred from NMR Spectroscopy and Molecular Modeling. Applications to the Behavior of Oligogalactomannan Chains

    Article • ChemInform, August 2010, Wiley

    Igor Tvaroska

  20. ChemInform Abstract: Ab initio Molecular Orbital Calculation of Carbohydrate Model Compounds. Part 6. The Gauche Effect and Conformations of the Hydroxymethyl and Methoxymethyl Groups

    Article • ChemInform, August 2010, Wiley

    Igor Tvaroska

  21. ChemInform Abstract: Computer Modeling of Polysaccharide-Polysaccharide Interactions

    Article • ChemInform, June 2010, Wiley

    Igor Tvaroska

  22. Modelling of β-d-glucopyranose ring distortion in different force fields: a metadynamics study

    Article • Carbohydrate Research, February 2010, Elsevier

    Igor Tvaroska

  23. Metadynamics modelling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides

    Article • Carbohydrate Research, August 2009, Elsevier

    Igor Tvaroska

  24. Comparative DFT study on the α-glycosidic bond in reactive species of galactosyl diphosphates

    Article • Chemical Papers, January 2009, Springer Science + Business Media

    Juraj Kona, Igor Tvaroska

  25. Synthesis of saccharide precursors for preparation of potential inhibitors of glycosyltranferases

    Article • Chemical Papers, January 2009, Springer Science + Business Media

    Igor Tvaroska

  26. ChemInform Abstract: Enantioselective Epoxidation of Electrophilic Olefins by Using Glycosyl Hydroperoxides.

    Article • ChemInform, November 2008, Wiley

    Igor Tvaroska

  27. Continuous metadynamics in essential coordinates as a tool for free energy modelling of conformational changes

    Article • Journal of Molecular Modeling, July 2008, Springer Science + Business Media

    Igor Tvaroska

  28. DFT calculations of the anomeric and exo-anomeric effect of the hydroperoxy and peroxy groups

    Article • Carbohydrate Research, July 2008, Elsevier

    Igor Tvaroska

  29. Elucidation of the Au–S bond in a passivated gold cluster through density functional theory calculations (abstract only)

    Article • Journal of Physics Condensed Matter, January 2008, Institute of Physics Publishing

    Igor Tvaroska

  30. Molecular Basis for the Biosynthesis of Oligo- and Polysaccharides

    Article • January 2008, Springer Science + Business Media

    Igor Tvaroska

  31. DFT and Docking Study of Potential Transition State Analogue Inhibitors of Glycosyltransferases

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  32. Step by step towards understanding gold glyconanoparticles as elements of the nanoworld

    Article • Chemical Papers, January 2007, Springer Science + Business Media

    Igor Tvaroska

  33. Catalytic Mechanism of Glycosyltransferases:  Hybrid Quantum Mechanical/Molecular Mechanical Study of the Inverting N -Acetylglucosaminyltransferase I

    Article • Journal of the American Chemical Society, December 2006, American Chemical Society (ACS)

    Igor Tvaroska

  34. Computer Modeling of Polysaccharide-Polysaccharide Interactions

    Article • ChemInform, March 2006, Wiley

    Igor Tvaroska

  35. DFT Study on 3-Substituted Tetrahydropyran-2-yl Radicals

    Article • Collection of Czechoslovak Chemical Communications, January 2006, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  36. Potential transition-state analogs for glycosyltransferases. Design and DFT calculations of conformational behavior

    Article • Carbohydrate Research, April 2005, Elsevier

    Igor Tvaroska

  37. Molecular modeling insights into the catalytic mechanism of the retaining galactosyltransferase LgtC

    Article • Carbohydrate Research, April 2004, Elsevier

    Igor Tvaroska

  38. Synthesis and Conformational Analysis of Novel N(OCH3)-linked Disaccharide Analogues

    Article • Chemistry - A European Journal, March 2004, Wiley

    Igor Tvaroska

  39. Catalytic mechanism of the inverting N-acetylglucosaminyltransferase I: DFT quantum mechanical model of the reaction pathway and determination of the transition state structure

    Article • Glycobiology, May 2003, Oxford University Press (OUP)

    Igor Tvaroska

  40. On the reaction pathways and determination of transition-state structures for retaining α-galactosyltransferases

    Article • Carbohydrate Research, April 2003, Elsevier

    Igor Tvaroska

  41. HOW DO INVERTING AND RETAINING GLYCOSYLTRANSFERASES WORK?

    Article • April 2002, Hindawi Publishing Corporation

    Igor Tvaroska

  42. Quantum mechanical and NMR spectroscopy studies on the conformations of the hydroxymethyl and methoxymethyl groups in aldohexosides

    Article • Carbohydrate Research, February 2002, Elsevier

    Igor Tvaroska

  43. Structure of bovine ?-1,3-galactosyltransferase and its complexes with UDP and DPGal inferred from molecular modeling

    Article • Proteins Structure Function and Bioinformatics, January 2001, Wiley

    Igor Tvaroska

  44. Ab initio studies of conformational properties of dimethyl diphosphate dianion and its complex with magnesium

    Article • Journal of Molecular Structure THEOCHEM, September 1999, Elsevier

    Igor Tvaroska

  45. The anomeric and exo-anomeric effects of a hydroxyl group and the stereochemistry of the hemiacetal linkage11Ab Initio Molecular Orbital Calculation of Carbohydrate Model Compounds. Part 7. For Part 6, see ref[1].

    Article • Carbohydrate Research, May 1998, Elsevier

    Igor Tvaroska

  46. Ab initio molecular orbital calculation of carbohydrate model compounds 4. Flexibility of Ψ-type glycosidic bonds in carbohydrates

    Article • Journal of Molecular Structure THEOCHEM, May 1997, Elsevier

    Igor Tvaroska

  47. Conformational statistics of pectin substances in solution by a Metropolis Monte Carlo study

    Article • Carbohydrate Polymers, March 1997, Elsevier

    Igor Tvaroska

  48. Molecular and Crystal Structures of Inulin from Electron Diffraction Data

    Article • Macromolecules, January 1996, American Chemical Society (ACS)

    Igor Tvaroska

  49. Hydration of α-maltose and amylose: molecular modelling and thermodynamics study

    Article • Carbohydrate Research, November 1995, Elsevier

    Igor Tvaroska

  50. Angular dependence of vicinal carbon-proton coupling constants for conformational studies of the hydroxymethyl group in carbohydrates

    Article • Carbohydrate Research, July 1995, Elsevier

    Igor Tvaroska

  51. The anomeric effect and associated Stereoelectronic effects

    Article • Carbohydrate Research, February 1995, Elsevier

    Igor Tvaroska

  52. Carbon-Proton Coupling Constants In The Conformational Analysis of Sugar Molecules

    Article • January 1995, Elsevier

    Igor Tvaroska

  53. Conformation and dynamics of a cyclic (1 → 2)-β-d-glucan

    Article • International Journal of Biological Macromolecules, January 1995, Elsevier

    Igor Tvaroska

  54. The role of chemical structure on the stereochemistry of the α-(1–4) diaxial glycosidic linkage

    Article • Journal of Molecular Structure, January 1995, Elsevier

    Igor Tvaroska

  55. Computer modelling of kappa carrageenam-mannan interactions

    Article • Journal of Molecular Recognition, December 1994, Wiley

    Igor Tvaroska

  56. Ab initio molecular orbital calculation of carbohydrate model compounds. 2. Conformational analysis of axial and equatorial 2-methoxytetrahydropyrans

    Article • The Journal of Physical Chemistry, September 1994, American Chemical Society (ACS)

    Igor Tvaroska

  57. Conformational analysis of ester and ether linkages in lignin-arabinoxylan complexes

    Article • Carbohydrate Research, August 1994, Elsevier

    Professor Milan Remko, Igor Tvaroska

  58. Conformational study of digalacturonic acid and sodium digalacturonate in solution

    Article • Carbohydrate Research, August 1994, Elsevier

    Igor Tvaroska

  59. Ab Initio Molecular Orbital Calculation on Carbohydrate Model Compounds. 1. The Anomeric Effect in Fluoro and Chloro Derivatives of Tetrahydropyran

    Article • The Journal of Physical Chemistry, June 1994, American Chemical Society (ACS)

    Igor Tvaroska

  60. The conformational analysis of methyl β-xylobioside: effect of choice of potential functions

    Article • Carbohydrate Research, September 1993, Elsevier

    Igor Tvaroska

  61. Theoretical aspects of structure and conformation of oligosaccharides

    Article • Current Opinion in Structural Biology, October 1992, Elsevier

    Igor Tvaroska

  62. One-bond carbon-proton coupling constants: Angular dependence in β-linked oligosaccharides

    Article • Journal of Biomolecular NMR, September 1992, Springer Science + Business Media

    Igor Tvaroska

  63. Computer modeling of polysaccharide-polysaccharide interactions: An approach to the ?-carrageenan-mannan case

    Article • Biopolymers, May 1992, Wiley

    Igor Tvaroska

  64. PCILO quantum-mechanical relaxed conformational energy map of methyl 4-thio-α-maltoside in solution

    Article • Carbohydrate Research, February 1992, Elsevier

    Igor Tvaroska

  65. One-bond carbon-proton coupling constants: angular dependence in α-linked oligosaccharides

    Article • Carbohydrate Research, December 1991, Elsevier

    Igor Tvaroska

  66. Nuclear overhauser effects and the flexibility of saccharides: methyl β-xylobioside

    Article • Carbohydrate Research, March 1991, Elsevier

    Igor Tvaroska

  67. Conformational dependence of the one-bond carbon-proton coupling constants in oligosaccharides

    Article • Magnetic Resonance in Chemistry, October 1990, Wiley

    Igor Tvaroska

  68. Dependence on saccharide conformation of the one-bond and three-bond carbonproton coupling constants

    Article • Carbohydrate Research, September 1990, Elsevier

    Igor Tvaroska

  69. RAMM — A new procedure for theoretical conformational analysis of carbohydrates

    Article • Carbohydrate Research, September 1990, Elsevier

    Igor Tvaroska

  70. Oligosaccharides in Solution

    Article • July 1990, American Chemical Society (ACS)

    Igor Tvaroska

  71. Solution behavior of methyl β-xylobioside: Conformational flexibility revealed by n.m.r. measurements and theoretical calculations

    Article • Carbohydrate Research, May 1990, Elsevier

    Igor Tvaroska

  72. Solvent effect on the stability of isomaltose conformers

    Article • Biopolymers, January 1990, Wiley

    Igor Tvaroska

  73. An attempt to derive a new Karplus-type equation of vicinal proton-carbon coupling constants for COCH segments of bonded atoms

    Article • Carbohydrate Research, June 1989, Elsevier

    Igor Tvaroska

  74. Computational methods for studying oligo- and polysaccharide conformations

    Article • Pure and Applied Chemistry, January 1989, De Gruyter

    Igor Tvaroska

  75. Anomeric and Exo-Anomeric Effects in Carbohydrate Chemistry

    Article • January 1989, Elsevier

    Igor Tvaroska

  76. Solvent effect on the stability of mannobiose conformers

    Article • Biopolymers, September 1987, Wiley

    Igor Tvaroska

  77. Stereochemistry of nonreducing disaccharides in solution

    Article • Carbohydrate Research, February 1987, Elsevier

    Igor Tvaroska

  78. Molecular Orbital Investigations on Lignin Model Compounds. XXI. Solvent Effect on the Stability of β-Aryl Ether and Benzyl Aryl Ether Dimeric Units of Lignin

    Article • Holzforschung, January 1987, De Gruyter

    Professor Milan Remko, Igor Tvaroska

  79. Theoretical studies on the conformation of saccharides

    Article • August 1986, Springer Science + Business Media

    Igor Tvaroska

  80. Conformational-energy calculations for oligosaccharides: a comparison of methods and a strategy of calculation

    Article • Carbohydrate Research, July 1986, Elsevier

    Igor Tvaroska

  81. Effect of the electric field on molecular structure in the MNDO approximation

    Article • Collection of Czechoslovak Chemical Communications, January 1986, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  82. Theoretical studies on the conformation of saccharides

    Article • Journal of Molecular Structure THEOCHEM, July 1985, Elsevier

    Igor Tvaroska

  83. Theoretical studies on the conformation of saccharides

    Article • Journal of Molecular Structure THEOCHEM, July 1985, Elsevier

    Igor Tvaroska

  84. Electron impact, chemical ionization and collisional activation mass spectrometry of methylO-acetyl-β-D-xylopyranosides

    Article • Journal of Mass Spectrometry, February 1985, Wiley

    Igor Tvaroska

  85. Theoretical studies on the conformation of saccharides. VIII. Solvent effect on the stability of β-cellobiose conformers

    Article • Biopolymers, October 1984, Wiley

    Igor Tvaroska

  86. Theoretical study of stereochemistry of methoxy(methylthio)methane as a model of thioacetal segment in thiosaccharides

    Article • Collection of Czechoslovak Chemical Communications, January 1984, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  87. An attempt to derive the potential function for evaluation of the energy associated with the exo-anomeric effect

    Article • Carbohydrate Research, January 1984, Elsevier

    Igor Tvaroska

  88. Mass spectrometry of the positionally isomeric, monobenzyl ethers of methyl glycopyranosides

    Article • Carbohydrate Research, August 1983, Elsevier

    Igor Tvaroska

  89. Crystalline conformation and structure of lichenan and barley β-glucan

    Article • Canadian Journal of Chemistry, July 1983, Canadian Science Publishing

    Igor Tvaroska

  90. Regioselective enhancement of the nucleophilicity of the hydroxyl groups in methyl α-l-rhamnopyranoside by complexation with tin(II) chloride

    Article • Carbohydrate Research, July 1983, Elsevier

    Igor Tvaroska

  91. Acid-catalyzed hydrolysis of 2-methoxypropenal

    Article • Carbohydrate Research, April 1983, Elsevier

    Igor Tvaroska

  92. MNDO conformations of chloromethyloxirane and solvent effect

    Article • Collection of Czechoslovak Chemical Communications, January 1982, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  93. Non-planar conformations of methylacetamide: Solvent effect and chiroptical properties

    Article • Collection of Czechoslovak Chemical Communications, January 1982, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  94. The conformational properties of the glycosidic linkage

    Article • Carbohydrate Research, April 1981, Elsevier

    Igor Tvaroska

  95. Conformational dependence of solvation energy of phosphates

    Article • Collection of Czechoslovak Chemical Communications, January 1981, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  96. Study of the kinetics and mechanism of the acid-base-catalyzed enolization of hydroxyacetaldehyde and methoxyacetaldehyde

    Article • Carbohydrate Research, December 1980, Elsevier

    Igor Tvaroska

  97. Kinetics and mechanism of the acid-catalyzed reactions of methylated trioses

    Article • Carbohydrate Research, December 1980, Elsevier

    Igor Tvaroska

  98. Change of the molecular surface and volume during internal rotation and its effect on conformational equilibrium in solution

    Article • Journal of Molecular Structure, November 1980, Elsevier

    Igor Tvaroska

  99. Effect of temperature on chiroptical and conformational properties of acyclic ketoses

    Article • Collection of Czechoslovak Chemical Communications, January 1980, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  100. Calculation of solvent effect on conformation stability and anomeric effect in dimethoxymethane

    Article • Collection of Czechoslovak Chemical Communications, January 1980, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  101. Theoretical studies on the conformation of saccharides

    Article • March 1979, Springer Science + Business Media

    Igor Tvaroska

  102. Lone pair interactions in dimethoxymethane and anomeric effect

    Article • Canadian Journal of Chemistry, February 1979, Canadian Science Publishing

    Igor Tvaroska

  103. Conformational analysis of (1 → 6)-α-D-glucan

    Article • Carbohydrate Research, March 1978, Elsevier

    Igor Tvaroska

  104. Conformational analysis of (1 → 6)-α-?-glucan

    Article • Carbohydrate Research, March 1978, Elsevier

    Igor Tvaroska

  105. Role of electrostatic interactions in determination of anomeric effect in molecular-mechanical calculations of acetal conformation

    Article • Collection of Czechoslovak Chemical Communications, January 1978, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  106. Über die thermische Dehydrochlorierung von Modellverbindungen des PVC. 4. MItt. MO-Untersuchung des katalytischen Effektes von HCl

    Article • Colloid & Polymer Science, June 1977, Springer Science + Business Media

    Igor Tvaroska

  107. Conformational analysis of 2-acetamido-1,3-propanediol as a model of 3-acetamido-3-deoxyhexopyranoses

    Article • Collection of Czechoslovak Chemical Communications, January 1977, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  108. Synthesis of methyl (methyl α-L-altropyranosid)uronate and some of its derivatives

    Article • Collection of Czechoslovak Chemical Communications, January 1976, Institute of Organic Chemistry & Biochemistry

    Igor Tvaroska

  109. Saturated irregular structures in poly(vinyl chloride)

    Article • European Polymer Journal, May 1975, Elsevier

    Igor Tvaroska

  110. Molecular orbitals studies of the conformations of dimethoxymethane

    Article • Journal of Molecular Structure, February 1975, Elsevier

    Igor Tvaroska

  111. The different nature of the anomeric effect for methoxy and chlorine substituents

    Article • Tetrahedron Letters, January 1975, Elsevier

    Igor Tvaroska

  112. On Thermal Dehydrochlorination of Model Compounds for PVC IV. MO Study of the Catalytic Effect of Hydrogen Chloride

    Article • Polymer Journal, January 1975, Springer Science + Business Media

    Igor Tvaroska

  113. On thermal dehydrochlorination of model compounds for poly(vinyl chloride)—II

    Article • Tetrahedron, January 1974, Elsevier

    Igor Tvaroska

  114. On thermal dehydrochlorination of model compounds for polyvinylchloride—I

    Article • European Polymer Journal, January 1971, Elsevier

    Igor Tvaroska