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Autor publikacji Aneta Jezierska-Mazzarello
Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins.
Panek Jarosław J., Jezierska-Mazzarello Aneta, Lipkowski Paweł, Martyniak Agata, Filarowski Aleksander
Carbon networks in the solid state : a setup test for computational plane-wave studies of mechanical and electronic properties.
Panek Jarosław J., Jezierska-Mazzarello Aneta
Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.
Panek Jarosław J., Filarowski Aleksander, Jezierska-Mazzarello Aneta
Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.
Paluch Piotr, Kaźmierski Sławomir, Jeziorna Agata, Sniechowska Justyna, Dabrowa Kajetan, Panek Jarosław J., Jezierska-Mazzarello Aneta, Jurczak Janusz, Potrzebowski Marek J.
Theoretical study of zeatin - a plant hormone and potential drug for neural diseases - on the basis of DFT, MP2 and target docking.
Liu Xueping, Bereźniak Tomasz, Panek Jarosław J., Jezierska-Mazzarello Aneta
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives.
Jezierska-Mazzarello Aneta, Panek Jarosław J., Szatyłowicz Halina, Krygowski Tadeusz M.
Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes.
Jezierska-Mazzarello Aneta, Szatyłowicz Halina, Krygowski Tadeusz M.
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.
Martyniak Agata, Panek Jarosław, Jezierska-Mazzarello Aneta, Filarowski Aleksander
A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier.
Ryng Stanisław, Zimecki Michał, Jezierska-Mazzarello Aneta, Panek Jarosław J., Mączyński Marcin, Głowiak Tadeusz, Sawka-Dobrowolska Wanda, Koll Aleksander
Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases—A comparative molecular dynamics study.
Jezierska-Mazzarello Aneta, Panek Jarosław J., Vuilleumier R., Koll Aleksander, Ciccotti G.
Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F- complexes.
Szatyłowicz Halina, Krygowski Tadeusz M., Jezierska-Mazzarello Aneta
Impact of mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics.
Panek Jarosław J., Mazzarello R., Novič M., Jezierska-Mazzarello Aneta
Investigation of 6-fluoroquinolones activity against Mycobacterium tuberculosis using theoretical molecular descriptors : a case study.
Minovski N., Jezierska-Mazzarello Aneta, Vračko Marjan, Šolmajer T.
p-nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches.
Panek Jarosław J., Jezierska-Mazzarello Aneta, Koll Aleksander, Dovbeshko Galina, Fesenko Olena
Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields.
Panek Jarosław J., Ward T. R., Jezierska-Mazzarello Aneta, Novič M.
Molecular property investigations of anortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach.
Jezierska-Mazzarello Aneta, Vuilleumier R., Panek Jarosław J., Ciccotti G.