3CL(pro) and PL(pro) affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found?

por Štekláč, Marek, Zajaček, Dávid, Bučinský, Lukáš
Publicado 2021

Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenyl­enebis(nitrilo­methanylyl­idene)]bis­(6-meth­oxy­phenolato)}titanium(IV) monohydrate: a possible model structure of the...

por Kožíšková, Júlia Adamko, Breza, Martin, Valko, Marián, Herich, Peter, Bučinský, Lukáš, Kožíšek, Jozef
Publicado 2021

Electronic structure of two isostructural ‘paddle-wheel’ complexes: a comparative study

por Herich, Peter, Bučinský, Lukáš, Breza, Martin, Gall, Marián, Fronc, Marek, Petřiček, Václav, Kožíšek, Jozef
Publicado 2018

Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus

por Jablonský, Michal, Štekláč, Marek, Majová, Veronika, Gall, Marián, Matúška, Ján, Pitoňák, Michal, Bučinský, Lukáš
Publicado 2022

Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO(2)

por Vénosová, Barbora, Jelemenská, Ingrid, Kožíšek, Jozef, Rapta, Peter, Zalibera, Michal, Novotný, Michal, Arion, Vladimir B., Bučinský, Lukáš
Publicado 2021

Machine learning prediction of 3CL(pro) SARS-CoV-2 docking scores

por Bucinsky, Lukas, Bortňák, Dušan, Gall, Marián, Matúška, Ján, Milata, Viktor, Pitoňák, Michal, Štekláč, Marek, Végh, Daniel, Zajaček, Dávid
Publicado 2022

Diastereomeric dinickel(ii) complexes with non-innocent bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry, DFT calculations and use in catalytic oxidation of...

por Dobrov, Anatolie, Darvasiová, Denisa, Zalibera, Michal, Bučinský, Lukáš, Jelemenská, Ingrid, Rapta, Peter, Shova, Sergiu, Dumitrescu, Dan G., Andrade, Marta A., Martins, Luísa M. D. R. S., Pombeiro, Armando J. L., Arion, Vladimir B.
Publicado 2022

The Ruthenium Nitrosyl Moiety in Clusters: Trinuclear Linear μ-Hydroxido Magnesium(II)-Diruthenium(II), μ(3)-Oxido Trinuclear Diiron(III)–Ruthenium(II), and Tetranuclear μ(4)-Oxido...

por Stepanenko, Iryna, Mizetskyi, Pavlo, Orlowska, Ewelina, Bučinský, Lukáš, Zalibera, Michal, Vénosová, Barbora, Clémancey, Martin, Blondin, Geneviève, Rapta, Peter, Novitchi, Ghenadie, Schrader, Wolfgang, Schaniel, Dominik, Chen, Yu-Sheng, Lutz, Martin, Kožíšek, Jozef, Telser, Joshua, Arion, Vladimir B.
Publicado 2021