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Autor publikacji Jarosław J. Panek
Krystalochemia i chemia obliczeniowa w badaniach oddziaływań niekowalencyjnych w polimerach koordynacyjnych oraz związkach o znaczeniu biologicznym = Crystallochemistry and computational chemistry in the investigations of noncovalent interactions in coordination polymers and biologically relevant compounds
Jezierska Aneta, Panek Jarosław J., Kochel Andrzej, Wojtkowiak Kamil, Barman Chaitali
Bad AI. Nauka w erze sztucznej inteligencji
Wojtkowiak Kamil, Panek Jarosław J., Sobczyk Marcin, Jezierska Aneta
Design and Synthesis of a New Photoluminescent 2D Coordination Polymer Employing a Ligand Derived from Quinoline and Pyridine
Kochel Andrzej, Hołyńska Małgorzata, Jezierska Aneta, Panek Jarosław J.
Perspektywy zastosowania metod uczenia maszynowego w rozwiązywaniu wybranych problemów chemicznych
Wojtkowiak Kamil, Panek Jarosław J., Sobczyk Marcin, Jezierska Aneta
Proton Changes the Rules of the Game: Insight into the Nature of "Proton Sponges"
Kizior Beata, Szatyłowicz Halina, Krygowski Tadeusz M., Panek Jarosław J., Zierkiewicz Wiktor, Jezierska Aneta
Rigidity vs Activity: Design of Gramicidin S Analogs against Multidrug-Resistant Bacteria Based on Molecular Engineering
Śleziak Mikołaj, Panek Jarosław J., Janek Tomasz, Jezierska Aneta, Kijewska Monika
Opis oddziaływań niekowalencyjnych wybranych penicylin metodami chemii obliczeniowej = Non-covalent interactions description of selected penicillins in the framework of computational chemistry
Wojtkowiak Kamil, Jezierska Aneta, Panek Jarosław J.
Renewed spectroscopic and theoretical research of hydrogen bonding in ascorbic acid
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Łydżba-Kopczyńska Barbara, Filarowski Aleksander
Rola superkomputerów w chemii obliczeniowej, czyli poziom molekularny widziany przez pryzmat eksperymentów in silico
Wojtkowiak Kamil, Kułacz Karol, Panek Jarosław J., Jezierska Aneta
Very Strong Hydrogen Bond in Nitrophthalic Cocrystals
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Kochel Andrzej, Łydżba-Kopczyńska Barbara, Filarowski Aleksander
Cyfrowa nauka, gospodarka i społeczeństwo : raport 2022 / Poznańskie Centrum Superkomputerowo-Sieciowe
Jezierska Aneta, Panek Jarosław J., Wojtkowiak Kamil
Heterobimetallic 21,23-dimetallaporphyrin: activation of metal–metal interactions within the porphyrinoid macrocycle
Vetter Grzegorz, Białońska Agata, Jezierska Aneta, Panek Jarosław J., Pacholska-Dudziak Ewa
Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Kochel Andrzej, Filarowski Aleksander
Making and Breaking—Insight into the Symmetry of Salen Analogues
Krupka Katarzyna M., Banach Sylwia, Pocheć Michał, Panek Jarosław J., Jezierska Aneta
Static and Dynamical Quantum Studies of CX3-AlX2 and CSiX3-BX2 (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center
Michalczyk Mariusz, Wojtkowiak Kamil, Panek Jarosław J., Jezierska Aneta, Zierkiewicz Wiktor
Teoretyczne badania karboksylowych pochodnych chinolonu
Jezierska Aneta, Panek Jarosław J., Wojtkowiak Kamil
Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches
Kizior Beata, Michalczyk Mariusz, Panek Jarosław J., Zierkiewicz Wiktor, Jezierska Aneta
A new mixed-valence CuI/CuII three-dimensional coordination polymer constructed with an N,O-donor ligand generated via solvothermal synthesis: structural features and magnetic properties.
Kochel Andrzej, Hołyńska Małgorzata, Twaróg Kamil, Jezierska Aneta, Panek Jarosław J., Wojaczyński Jacek
Biological evaluation and molecular docking studies of novel 1,3,4-oxadiazole derivatives of 4,6-dimethyl-2-sulfanylpyridine-3-carboxamide.
Świątek Piotr, Glomb Teresa, Dobosz Agnieszka, Gębarowski Tomasz, Wojtkowiak Kamil, Jezierska Aneta, Panek Jarosław J., Świątek Małgorzata, Strzelecka Małgorzata
Chalcogen Bond as a Factor Stabilizing Ligand Conformation in the Binding Pocket of Carbonic Anhydrase IX Receptor Mimic
Wojtkowiak Kamil, Michalczyk Mariusz, Zierkiewicz Wiktor, Jezierska Aneta, Panek Jarosław J.
Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases
Krupka Katarzyna M., Pocheć Michał, Panek Jarosław J., Jezierska Aneta
Exploring intra- and intermolecular interactions in selected N-oxides : the role of hydrogen bonds.
Jezierska Aneta, Panek Jarosław J., Błaziak Kacper, Raczyński Kamil, Koll Aleksander
Inside Out Approach to Rotator State in Hydrogen-Bonded System — Experimental and Theoretical Cross-Examination in n-Octanol.
Pocheć Michał, Krupka Katarzyna M., Panek Jarosław J., Orzechowski Kazimierz, Jezierska Aneta
Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches
Wojtkowiak Kamil, Jezierska Aneta, Panek Jarosław J.
Intermolecular interactions and spectroscopic signatures of the hydrogen-bonded system—n-octanol in experimental and theoretical studies.
Pocheć Michał, Krupka Katarzyna M., Panek Jarosław J., Orzechowski Kazimierz, Jezierska Aneta
Polychlorinated Biphenyls Interactions with Water—Characterization Based on the Analysis of Non-Covalent Interactions and Energy Partitioning
Wojtkowiak Kamil, Panek Jarosław J., Jezierska Aneta
Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives
Wojtkowiak Kamil, Jezierska Aneta, Panek Jarosław J.
Competition of intra- and intermolecular forces in anthraquinone and its selected derivatives.
Raczyński Kamil, Pihut Andrzej, Panek Jarosław J., Jezierska Aneta
How substitution combines with non-covalent interactions to modulate 1,4-naphthoquinone and its derivatives molecular features : multifactor studies.
Pocheć Michał, Kułacz Karol, Panek Jarosław J., Jezierska Aneta
Inter- vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic
acid associates.
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Goremychkin Eugene A., Tolstoy Peter M., Shenderovich Ilya G., Filarowski Aleksander
Intramolecular hydrogen bonding 2021
Kułacz Karol, Pocheć Michał, Jezierska Aneta, Panek Jarosław J., Szklarz Przemysław, Wierzejewska Maria, Pagacz-Kostrzewa Magdalena, Filarowski Aleksander
Naphthazarin derivatives in the light of intra- and intermolecular forces.
Kułacz Karol, Pocheć Michał, Jezierska Aneta, Panek Jarosław J.
Naphthazarin derivatives in the light of intra- and intermolecular forces.
Kułacz Karol, Pocheć Michał, Jezierska Aneta, Panek Jarosław J.
Non-covalent forces in Naphthazarin—cooperativity or competition in the light of theoretical approaches.
Jezierska Aneta, Błaziak Kacper, Klahm Sebastian, Lüchow Arne, Panek Jarosław J.
On the nature of inter- and intramolecular interactions involving benzo[h]quinoline and 10-hydroxybenzo[h]quinoline: electronic ground state vs excited state study.
Jezierska Aneta, Kizior Beata, Szyja Bartłomiej M., Panek Jarosław J.
Sensitivity of intra- and intermolecular interactions of benzo[h]quinoline from Car–Parrinello molecular dynamics and electronic structure inspection.
Panek Jarosław J., Zasada Joanna, Szyja Bartłomiej M., Kizior Beata, Jezierska Aneta
Structure-property relationship in selected naphtho- and anthra-quinone derivatives on the basis of density functional theory and Car–Parrinello molecular dynamics.
Kizior Beata, Panek Jarosław J., Szyja Bartłomiej M., Jezierska Aneta
Fluconazole and lipopeptide surfactin interplay during Candida albicans plasma membrane and cell wall remodeling increases fungal immune system exposure.
Suchodolski Jakub, Derkacz Daria, Muraszko Jakub, Panek Jarosław J., Jezierska Aneta, Łukaszewicz Marcin, Krasowska Anna
Inter- vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic acid associates.
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Goremychkin Eugene A., Tolstoy Peter M., Shenderovich Ilya G., Filarowski Aleksander
Microsolvation of histidine : a theoretical study of intermolecular interactions based on AIM and SAPT approaches.
Kizior Beata, Panek Jarosław J., Jezierska Aneta
New anticandidal Cu(I) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane : luminescence properties for detection in fungal cells.
Starosta Radosław, de Almeida Rodrigo F. M., Puchalska Małgorzata, Białońska Agata, Panek Jarosław J., Jezierska Aneta, Szmigiel Ida, Suchodolski Jakub, Krasowska Anna
Symmetry/asymmetry of the NHN hydrogen bond in protonated 1,8-bis(dimethylamino)naphthalene.
Piękoś Patrycja, Jezierska Aneta, Panek Jarosław J., Goremychkin Eugene A., Pozharskii Alexander F., Antonov Alexander S., Tolstoy Peter M., Filarowski Aleksander
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods.
Jezierska Aneta, Panek Jarosław J.
Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins.
Jezierska Aneta, Panek Jarosław J.
Intramolecular hydrogen bonds in selected aromatic compounds: recent developments.
Jezierska Aneta, Tolstoy Peter M., Panek Jarosław J., Filarowski Aleksander
Molecular spectroscopy : a quantum chemistry approach
Jezierska Aneta, Panek Jarosław J.
New diphenylphosphane derivatives of ketoconazole are promising antifungal agents.
de Almeida Rodrigo F. M., Santos Filipa C., Marycz Krzysztof, Alicka Michalina, Krasowska Anna, Suchodolski Jakub, Panek Jarosław J., Jezierska Aneta, Starosta Radosław
Theoretical calculations are a strong tool in the investigation of strong intramolecular hydrogen bonds
Hansen Poul Erik, Jezierska Aneta, Panek Jarosław J., Spanget-Larsen Jens
Właściwości wewnątrzcząsteczkowych wiązań wodorowych w wybranych N-tlenkach pochodnych chinoliny = Intramolecular hydrogen bonds properties in selected N-oxides of quinoline derivatives.
Jezierska Aneta, Panek Jarosław J., Błaziak Kacper
A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory.
Kwocz Agnieszka, Panek Jarosław J., Jezierska Aneta, Hetmańczyk Łukasz, Pawlukojć Andrzej, Kochel Andrzej, Lipkowski Paweł, Filarowski Aleksander
N-oxide derivatives: Car–Parrinello molecular dynamics and electron localization function study on intramolecular hydrogen bonds.
Panek Jarosław J., Jezierska Aneta
Insight into the orientational versatility of steroid substrates - a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.
Panek Anna, Świzdor Alina, Milecka-Tronina Natalia, Panek Jarosław J.
Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study.
Panek Jarosław J., Błaziak Kacper, Jezierska Aneta
Hydrogen bridges of polycyclic aromatic systems with O–H···O bonds—a gas-phase vs. solid-state Car-Parrinello study.
Panek Jarosław J., Jezierska Aneta
Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.
Błaziak Kacper, Panek Jarosław J., Jezierska Aneta
"Zwitterionic proton sponge" hydrogen bonding investigations on the basis of Car-Parrinello molecular dynamics.
Jezierska Aneta, Panek Jarosław J.
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.
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.
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
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
A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first-principle molecular dynamics.
Jezierska Aneta, Panek Jarosław J., Żukowska G. Z., Sporzyński A.
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.
Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations.
Panek Jarosław J., Ward T. R., Jezierska Aneta, Novič M.
Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study.
Szatyłowicz Halina, Krygowski Tadeusz M., Jezierska Aneta, Panek Jarosław J.
Investigations of an O—H···S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
Jezierska Aneta, Panek Jarosław J.
Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study.
Jezierska Aneta, Panek Jarosław J., Mazzarello R.
The nature of hydrogen bonding in selected hydrazide derivatives investigated via static models and Car-Parrinello molecular dynamics.
Jezierska Aneta, Novič M., Panek Jarosław J.
H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules , and natural bond orbitals theories.
Szatyłowicz Halina, Krygowski Tadeusz M., Panek Jarosław J., Jezierska Aneta
Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X-ray study.
Cyrański Michał K., Jezierska Aneta, Klimentowska P., Panek Jarosław J., Sporzyński A.
Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.
Jezierska Aneta, Panek Jarosław J., Koll Aleksander
Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.
Cyrański Michał K., Jezierska Aneta, Klimentowska P., Panek Jarosław J., Żukowska G. Z., Sporzyński A.
Structural property investgations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: an experimental and computational study.
Kołodziejczak Jerzy, Jezierska Aneta, Panek Jarosław J., De Borggraeve W. M., Kochel Andrzej, Jose R. A., Koll Aleksander
Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.
Jezierska Aneta, Panek Jarosław J., Koll Aleksander, Mavri J.
Molecular properties investigation of a substituted aromatic Mannich base: dynamic and static models.
Jezierska Aneta, Panek Jarosław J., Filarowski Aleksander
Symmetry-adapted perturbation theory analysis of the N···HX hydrogen bonds.
Panek Jarosław J., Jezierska Aneta
Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms.
Panek Jarosław J., Wawrzyniak Piotr Kornel, Latajka Zdzisław, Lundell Jan