Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds — a gas-phase vs. solid-state Car-Parrinello study

por Panek, Jarosław J., Jezierska, Aneta
Publicado 2015

Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives

por Wojtkowiak, Kamil, Jezierska, Aneta, Panek, Jarosław J.
Publicado 2022

Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines

por Martyniak, Agata, Panek, Jarosław, Jezierska-Mazzarello, Aneta, Filarowski, Aleksander
Publicado 2012

Competition of Intra- and Intermolecular Forces in Anthraquinone and Its Selected Derivatives

por Raczyński, Kamil, Pihut, Andrzej, Panek, Jarosław J., Jezierska, Aneta
Publicado 2021

Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces

por Kułacz, Karol, Pocheć, Michał, Jezierska, Aneta, Panek, Jarosław J.
Publicado 2021

How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features—Multifactor Studies

por Pocheć, Michał, Kułacz, Karol, Panek, Jarosław J., Jezierska, Aneta
Publicado 2021

Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase

por Panek, Anna, Świzdor, Alina, Milecka-Tronina, Natalia, Panek, Jarosław J.
Publicado 2017

Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases

por Krupka, Katarzyna M., Pocheć, Michał, Panek, Jarosław J., Jezierska, Aneta
Publicado 2022

Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine

por Jóźwiak, Kinga, Jezierska, Aneta, Panek, Jarosław J., Kochel, Andrzej, Filarowski, Aleksander
Publicado 2023

Static and Dynamical Quantum Studies of CX(3)-AlX(2) and CSiX(3)-BX(2) (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center

por Michalczyk, Mariusz, Wojtkowiak, Kamil, Panek, Jarosław J., Jezierska, Aneta, Zierkiewicz, Wiktor
Publicado 2023

Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

por Panek, Jarosław J., Ward, Thomas R., Jezierska-Mazzarello, Aneta, Novič, Marjana
Publicado 2010

Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches

por Jezierska, Aneta, Błaziak, Kacper, Klahm, Sebastian, Lüchow, Arne, Panek, Jarosław J.
Publicado 2021

Exploring Intra- and Intermolecular Interactions in Selected N-Oxides—The Role of Hydrogen Bonds

por Jezierska, Aneta, Panek, Jarosław J., Błaziak, Kacper, Raczyński, Kamil, Koll, Aleksander
Publicado 2022

Chalcogen Bond as a Factor Stabilizing Ligand Conformation in the Binding Pocket of Carbonic Anhydrase IX Receptor Mimic

por Wojtkowiak, Kamil, Michalczyk, Mariusz, Zierkiewicz, Wiktor, Jezierska, Aneta, Panek, Jarosław J.
Publicado 2022

Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches

por Kizior, Beata, Michalczyk, Mariusz, Panek, Jarosław J., Zierkiewicz, Wiktor, Jezierska, Aneta
Publicado 2023

Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

por Panek, Jarosław J., Zasada, Joanna, Szyja, Bartłomiej M., Kizior, Beata, Jezierska, Aneta
Publicado 2021

Inside out Approach to Rotator State in Hydrogen-Bonded System—Experimental and Theoretical Cross-Examination in n-Octanol

por Pocheć, Michał, Krupka, Katarzyna M., Panek, Jarosław J., Orzechowski, Kazimierz, Jezierska, Aneta
Publicado 2022

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

por Pocheć, Michał, Krupka, Katarzyna M., Panek, Jarosław J., Orzechowski, Kazimierz, Jezierska, Aneta
Publicado 2022

Fluconazole and Lipopeptide Surfactin Interplay During Candida albicans Plasma Membrane and Cell Wall Remodeling Increases Fungal Immune System Exposure

por Suchodolski, Jakub, Derkacz, Daria, Muraszko, Jakub, Panek, Jarosław J., Jezierska, Aneta, Łukaszewicz, Marcin, Krasowska, Anna
Publicado 2020

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

por Jóźwiak, Kinga, Jezierska, Aneta, Panek, Jarosław J., Goremychkin, Eugene A., Tolstoy, Peter M., Shenderovich, Ilya G., Filarowski, Aleksander
Publicado 2020