J. Kóňa

发表

Using DFT methodology for more reliable predictive models: Design of inhibitors of Golgi α-Mannosidase II.

I. Tvaroška, Adela Bobovská, J. Kóňa, 2016, Journal of molecular graphics & modelling.

Ab initio and DFT studies on the mechanism of ring-opening reactions of 4H-1-benzopyran-4-one with hydroxide ion

W. Fabian, J. Kóňa, P. Zahradník, 2001 .

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

I. Tvaroška, J. Kóňa, 2009 .

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

I. Tvaroška, Adela Bobovská, J. Kóňa, 2014, Organic & biomolecular chemistry.

A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide.

T. Brinck, J. Kóňa, 2006, Organic & biomolecular chemistry.

Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease.

J. Kóňa, 2008, Organic & biomolecular chemistry.

Hybrid QM/MM Calculations on the First Redox Step of the Catalytic Cycle of Bovine Glutathione Peroxidase GPX1.

W. Fabian, J. Kóňa, 2011, Journal of chemical theory and computation.

N‐Benzyl Substitution of Polyhydroxypyrrolidines: The Way to Selective Inhibitors of Golgi α‐Mannosidase II

I. Wilson, V. Sládek, P. Džubák, 2018, ChemMedChem.

Role of solvent effects on nucleophilic substitution of 4H-pyran-4-one and its 2,6-dimethyl derivative with hydroxide ion in aqueous solution: ab initio and density functional theory studies on a supermolecular reaction model

W. Fabian, J. Kóňa, P. Zahradník, 2005 .

Synthesis of N-benzyl substituted 1,4-imino-l-lyxitols with a basic functional group as selective inhibitors of Golgi α-mannosidase IIb.

J. Kóňa, M. Poláková, S. Šesták, 2019, Bioorganic chemistry.

Redox chemistry of organoselenium compounds: Ab initio and density functional theory calculations on model systems for transition states and intermediates of the redox cycle of selenoenzymes

W. Fabian, J. Kóňa, Zuzana Benková, 2002 .

Synthesis of 4a-Carba-d-lyxofuranose Derivatives and Their Evaluation as Inhibitors of GH38 α-Mannosidases

J. Moncol’, J. Kóňa, M. Bella, 2019, European Journal of Organic Chemistry.

Selective Golgi α-mannosidase II inhibitors: N-alkyl substituted pyrrolidines with a basic functional group

J. Kóňa, M. Hricovíni, M. Poláková, 2021 .

In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitors.

V. Sládek, H. Tokiwa, J. Kóňa, 2017, Physical chemistry chemical physics : PCCP.

Theoretical prediction of pKa values of seleninic, selenenic, sulfinic, and carboxylic acids by quantum-chemical methods.

W. Fabian, S. T. Ali, J. Kóňa, 2010, The journal of physical chemistry. A.

Synthesis of hydroxymethyl analogues of mannostatin A and their evaluation as inhibitors of GH38 α-mannosidases

J. Moncol’, J. Kóňa, M. Bella, 2021, New Journal of Chemistry.

α-D-mannose derivatives as models designed for selective inhibition of Golgi α-mannosidase II.

L. Petruš, I. Tvaroška, J. Kóňa, 2011, European journal of medicinal chemistry.

Theoretical study of enzymatic catalysis explains why the trapped covalent intermediate in the E303C mutant of glycosyltransferase GTB was not detected in the wild-type enzyme.

I. Tvaroška, Adela Bobovská, J. Kóňa, 2015, Glycobiology.

How inverting β-1,4-galactosyltransferase-1 can quench a high charge of the by-product UDP3- in catalysis: a QM/MM study of enzymatic reaction with native and UDP-5' thio galactose substrates.

J. Kóňa, 2020, Organic & biomolecular chemistry.

'Click chemistry' synthesis of 1-(α-D-mannopyranosyl)-1,2,3-triazoles for inhibition of α-mannosidases.

I. Wilson, E. Machová, Z. Jandova, 2015, Carbohydrate research.

Structure–Activity Relationships of Glycogen Phosphorylase Inhibitor FR258900 and Its Analogues: A Combined Synthetic, Enzyme Kinetics, and Computational Study

L. Somsák, I. Tvaroška, J. Kóňa, 2014 .

Medicinal chemistry: an effect of a desolvation penalty of an amide group in the development of kinase inhibitors

J. Kóňa, Juraj Dobiáš, G. Addová, 2018, Chemical Papers.

PEGylated nanoparticles bind to and alter amyloid-beta peptide conformation: toward engineering of functional nanomedicines for Alzheimer's disease.

W. Scheper, M. Gobbi, P. Couvreur, 2012, ACS nano.

Molecular Modeling Insights into the Structure and Behavior of Integrins: A Review

I. Tvaroška, J. Kóňa, S. Kozmon, 2023, Cells.

1,4-Dideoxy-1,4-imino-D- and L-lyxitol-based inhibitors bind to Golgi α-mannosidase II in different protonation forms.

I. Wilson, J. Kóňa, M. Poláková, 2022, Organic & biomolecular chemistry.

Synthesis, α-mannosidase inhibition studies and molecular modeling of 1,4-imino-ᴅ-lyxitols and their C-5-altered N-arylalkyl derivatives

J. Kóňa, M. Poláková, S. Šesták, 2023, Beilstein journal of organic chemistry.

Theoretical Study on the Redox Cycle of Bovine Glutathione Peroxidase GPx1: pKa Calculations, Docking, and Molecular Dynamics Simulations.

W. Fabian, J. Kóňa, Syed Tahir Ali, 2010, Journal of chemical theory and computation.

A Comparison of the Antibacterial Efficacy of Carbohydrate Lipid-like (Thio)Ether, Sulfone, and Ester Derivatives against Paenibacillus larvae

J. Klaudiny, J. Kóňa, M. Poláková, 2023, Molecules.

Modelling of molecular interactions and inclusion phenomena in substituted β‐cyclodextrin: From simple probes to proteins

J. Tomasi, E. Chiellini, S. Miertus, 1999 .