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1

Different QM/MM Approaches to Elucidate Enzymatic Reactions: Case study on the ppGalNAcT2 glycosyltransferase

Janoš, Pavel, Trnka, Tomáš, Kozmon, Stanislav, Tvaroska, Igor, Koča, Jaroslav

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.97 MB

english, 2016

2

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

Miloš Hricovíni, Igor Tvaroška, Ján Hirsch, Anthony J. Duben

Journal:

Carbohydrate Research

Year:

1991

Language:

english

File:

PDF, 480 KB

english, 1991

3

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

Anthony J. Duben, Miloš Hricovini, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

1993

Language:

english

File:

PDF, 888 KB

english, 1993

4

[Advances in Carbohydrate Chemistry and Biochemistry] Advances in Carbohydrate Chemistry and Biochemistry Volume 47 Volume 47 || Anomeric and Exo-Anomeric Effects in Carbohydrate Chemistry

Tvaroŝka, Igor

Year:

1989

Language:

english

File:

PDF, 3.66 MB

english, 1989

5

[Advances in Carbohydrate Chemistry and Biochemistry] Volume 51 || Carbon-Proton Coupling Constants In The Conformational Analysis of Sugar Molecules

Year:

1995

Language:

english

File:

PDF, 1.94 MB

english, 1995

6

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions

Trnka, Tomáš, Tvaroska, Igor, Koca, Jaroslav

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.10 MB

english, 2017

7

Incorporation of lone pairs into the electrostatic term in the empirical intra- and intermolecular energy calculations

Igor Tvaroška, Tomáš Bleha

Journal:

Year:

1979

Language:

english

File:

PDF, 689 KB

english, 1979

8

Theoretical studies on the conformation of saccharides. IV. Solvent effect on the stability of β-maltose conformers

Journal:

Year:

1982

Language:

english

File:

PDF, 613 KB

english, 1982

9

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

Journal:

Year:

1984

Language:

english

File:

PDF, 540 KB

english, 1984

10

Theoretical studies on the conformation of saccharides. XIV. Structure and conformational properties of the glycosylamines

Tibor Kožár, Igor Tvaroška

Journal:

Year:

1990

Language:

english

File:

PDF, 586 KB

english, 1990

11

Solvent effect on the stability of isomaltose conformers

Igor Tvaroska, Anne Imberty, Serge Pérez

Journal:

Year:

1990

Language:

english

File:

PDF, 821 KB

english, 1990

12

Computer modeling of polysaccharide–polysaccharide interactions: An approach to the κ-carrageenan–mannan case

Igor Tvaroska, Cyrille Rochas, François-R. Taravel, Tristan Turquois

Journal:

Year:

1992

Language:

english

File:

PDF, 775 KB

english, 1992

13

Electron impact, chemical ionization and collisional activation mass spectrometry of methyl O-acetyl-β-D-xylopyranosides

Vladimír Kováčik, Eva Petráková, Vincent Mihálov, Igor Tvaroška, Wigger Heerma

Journal:

Biological Mass Spectrometry = Journal of Mass Spectrometry (Wiley)

Year:

1985

Language:

english

File:

PDF, 746 KB

english, 1985

14

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

Francesco Peri, Jesús Jiménez–Barbero, Víctor García–Aparicio, Igor Tvaroška, Francesco Nicotra

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 406 KB

english, 2004

15

Enantioselective Epoxidation of Electrophilic Olefins by Using Glycosyl Hydroperoxides

Wioletta Kośnik, Wojciech Bocian, Lech Kozerski, Igor Tvaroška, Marek Chmielewski

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 658 KB

english, 2008

16

Resolution of Racemic N-Benzyl α-Amino Acids by Liquid-Liquid Extraction: A Practical Method Using a Lipophilic Chiral Cobalt(III) Salen Complex and Mechanistic Studies

Pawel Dzygiel, Toby B. Reeve, Umberto Piarulli, Martin Krupicka, Igor Tvaroska, Cesare Gennari

Journal:

European Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 336 KB

english, 2008

17

Computer modelling of kappa carrageenam-mannan interactions

Tristan Turquois, Cyrille Rochas, François-R. Taravel, Igor Tvaroska

Journal:

Journal of Molecular Recognition

Year:

1994

Language:

english

File:

PDF, 902 KB

english, 1994

18

Electrospray ionization ion-trap multistage mass spectrometric study of sodium cationized aldobiuronic and pseudoaldobiuronic acid derivatives

Vladimír Kováčik, Slávka Bekešová, Igor Tvaroška, Ján Hirsch, Josef Chmelík

Journal:

Journal of Mass Spectrometry

Year:

2004

Language:

english

File:

PDF, 185 KB

english, 2004

19

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

Miloš Hricovíni, Igor Tvaroška

Journal:

Magnetic Resonance in Chemistry

Year:

1990

Language:

english

File:

PDF, 411 KB

english, 1990

20

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

Vincent Mihálov, Vladimír Kováčik, Rudolf Toman, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

1983

Language:

english

File:

PDF, 600 KB

english, 1983

21

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

Rudolf Toman, František Janeček, Igor Tvaroška, Miroslav Zikmund

Journal:

Carbohydrate Research

Year:

1983

Language:

english

File:

PDF, 543 KB

english, 1983

22

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

Journal:

Carbohydrate Research

Year:

1984

Language:

english

File:

PDF, 322 KB

english, 1984

23

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

Igor Tvaroška, Miloš Hricovíni, Eva Petráková

Journal:

Carbohydrate Research

Year:

1989

Language:

english

File:

PDF, 259 KB

english, 1989

24

RAMM — A new procedure for theoretical conformational analysis of carbohydrates

Tibor Kožár, František Petrák, Zuzana Gálová, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

1990

Language:

english

File:

PDF, 688 KB

english, 1990

25

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

Journal:

Carbohydrate Research

Year:

1990

Language:

english

File:

PDF, 676 KB

english, 1990

26

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

Frantisek Bízik, Igor Tvaroska, Milan Remko

Journal:

Carbohydrate Research

Year:

1994

Language:

english

File:

PDF, 847 KB

english, 1994

27

Conformational study of digalacturonic acid and sodium digalacturonate in solution

Catherine Gouvion, Karim Mazeau, Alain Heyraud, François R. Taravel, Igor Tvaroska

Journal:

Carbohydrate Research

Year:

1994

Language:

english

File:

PDF, 984 KB

english, 1994

28

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

Igor Tvaroška, Jan Gajdoš

Journal:

Carbohydrate Research

Year:

1995

Language:

english

File:

PDF, 624 KB

english, 1995

29

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

Christophe Fringant, Igor Tvaroska, Karim Mazeau, Marguerite Rinaudo, Jacques Desbrieres

Journal:

Carbohydrate Research

Year:

1995

Language:

english

File:

PDF, 654 KB

english, 1995

30

The anomeric effect and associated Stereoelectronic effects: ACS Symposium Series 539, Edited by Gregory R.J. Thatcher, American Chemical Society, Washington, DC, 1993. ISBN 0-8412-2729-2, 293 pages plus indexes, $74.95

Journal:

Carbohydrate Research

Year:

1995

Language:

english

File:

PDF, 88 KB

english, 1995

31

Molecular orbitals studies of the conformations of dimethoxymethane

Igor Tvaroška, Tomáš Bleha

Journal:

Journal of Molecular Structure

Year:

1975

Language:

english

File:

PDF, 752 KB

english, 1975

32

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

Tomáš Bleha, Ján Gajdoš, Igor Tvaroška

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 826 KB

english, 1980

33

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

Catherine Gouvion, Karim Mazeau, Igor Tvaroska

Journal:

Journal of Molecular Structure

Year:

1995

Language:

english

File:

PDF, 805 KB

english, 1995

34

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

Journal:

Carbohydrate Research

Year:

2004

Language:

english

File:

PDF, 511 KB

english, 2004

35

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

Vojtěch Spiwok, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

2009

Language:

english

File:

PDF, 599 KB

english, 2009

36

Positive electrospray ion trap multistage mass spectrometric fragmentation of synthetic analogs of saccharide part of lipopolysaccharides ofVibrio choleraeO:1

Vladimir Kováčik, Slavka Bekešová, Igor Tvaroška, Pavol Kováč

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2006

Language:

english

File:

PDF, 359 KB

english, 2006

37

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

Igor Tvaroska, Serge Pérez, Robert H. Marchessault

Journal:

Carbohydrate Research

Year:

1978

Language:

english

File:

PDF, 621 KB

english, 1978

38

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

Michal Fedoroňko, Peter Temkovic, Vincent Mihálov, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

1980

Language:

english

File:

PDF, 849 KB

english, 1980

39

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

Michal Fedoroňko, Peter Temkovic, Josef Königstein, Vladimir Kováčik, Igor Tvaroška

Journal:

Carbohydrate Research

Year:

1980

Language:

english

File:

PDF, 1005 KB

english, 1980

40

The conformational properties of the glycosidic linkage

Igor Tvaroška, Tibor Kožár

Journal:

Carbohydrate Research

Year:

1981

Language:

english

File:

PDF, 826 KB

english, 1981

41

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

Igor Tvaroška, Serge Pérez

Journal:

Carbohydrate Research

Year:

1986

Language:

english

File:

PDF, 1.29 MB

english, 1986

42

Karplus-type equation for vicinal carbon-proton coupling constants for the CSCH pathway in 1-thioglycosides

Igor Tvaroska, Karim Mazeau, Michèle Blanc-Muesser, Stéphane Lavaitte, Hugues Driguez, François R. Taravel

Journal:

Carbohydrate Research

Year:

1992

Language:

english

File:

PDF, 423 KB

english, 1992

43

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

Isabelle André, Igor Tvaroška, Jeremy P. Carver

Journal:

Carbohydrate Research

Year:

2003

Language:

english

File:

PDF, 12.18 MB

english, 2003

44

The anomeric and exo-anomeric effects of a hydroxyl group and the stereochemistry of the hemiacetal linkage

Igor Tvaroska, Jeremy P. Carver

Journal:

Carbohydrate Research

Year:

1998

Language:

english

File:

PDF, 168 KB

english, 1998

45

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

Bernard Boutherin, Karim Mazeau, Igor Tvaroska

Journal:

Carbohydrate Polymers

Year:

1997

Language:

english

File:

PDF, 1.28 MB

english, 1997

46

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

Mohan Rao, Igor Tvaroska

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2001

Language:

english

File:

PDF, 411 KB

english, 2001

47

Theoretical studies on the conformation of saccharides. V. Hydration of the acetal segment in glycosides

Igor Tvaroška, Tibor Kožár

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 648 KB

english, 1983

48

Conformational analysis of oligosaccharides in solution

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 602 KB

english, 1989

49

Theoretical studies on the conformation of saccharides

Igor Tvaroška, Tibor Kožár

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1986

Language:

english

File:

PDF, 923 KB

english, 1986

50

Theoretical studies on the conformation of saccharides

Tibor Kožár, Igor Tvaroška

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 627 KB

english, 1979