A. Jezierska

发表

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.

J. Mavri, A. Koll, J. Panek, 2007, The Journal of chemical physics.

Affinities to Oxaliplatin: Vitamins from B Group vs. Nucleobases

Beata Szefler, Przemysław Czeleń, A. Jezierska, 2022, International journal of molecular sciences.

New anticandidal Cu(i) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane: luminescence properties for detection in fungal cells.

A. Białońska, M. Puchalska, A. Krasowska, 2020, Dalton transactions.

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

J. Panek, A. Jezierska, M. Pocheć, 2022, International journal of molecular sciences.

DFT study of a novel lead structure in the isoxazole heterocyclic system

S. Ryng, J. Panek, A. Jezierska, 2003 .

Synthesis, Anticancer Activity and Molecular Docking Studies of Novel N-Mannich Bases of 1,3,4-Oxadiazole Based on 4,6-Dimethylpyridine Scaffold

J. Kulbacka, J. Saczko, M. Drąg-Zalesińska, 2022, International journal of molecular sciences.

Polychlorinated Biphenyls Interactions with Water—Characterization Based on the Analysis of Non-Covalent Interactions and Energy Partitioning

J. Panek, A. Jezierska, Kamil Wojtkowiak, 2022, Sustainability.

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

W. Zierkiewicz, M. Michalczyk, J. Panek, 2022, International journal of molecular sciences.

Upstream stimulatory factor is involved in the regulation of the human calcyclin (S100A6) gene.

J. Kuźnicki, A. Jezierska, W. Leśniak, 2000, Biochimica et biophysica acta.

Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives

A. Jezierska, Kamil Wojtkowiak, 2022, Molecules.

Dimerization of aryl alkynes by Grubbs-Hoveyda complex: investigation of factors affecting the efficiency of the process based on experimental and theoretical approaches

Izabela Czeluśniak, A. Jezierska, M. Siczek, 2022, Polyhedron.

A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory

A. Pawlukojć, P. Lipkowski, A. Kochel, 2018 .

Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

P. Hansen, J. Spanget-Larsen, J. Panek, 2019, Molecular Spectroscopy.

Synthesis, analgesic activity and computational study of new isothiazolopyridines of Mannich base type.

J. Sapa, P. Świątek, W. Malinka, 2005, Farmaco.

Biological Evaluation and Molecular Docking Studies of Novel 1,3,4-Oxadiazole Derivatives of 4,6-Dimethyl-2-sulfanylpyridine-3-carboxamide

T. Gębarowski, M. Świątek, P. Świątek, 2022, International journal of molecular sciences.

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

R. Mazzarello, J. Panek, A. Jezierska, 2009 .

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

P. Tolstoy, J. Panek, I. Shenderovich, 2020, Molecules.

New diphenylphosphane derivatives of ketoconazole are promising antifungal agents

K. Marycz, Filipa C. Santos, A. Krasowska, 2019, Scientific Reports.

Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X‐ray study

A. Sporzyński, J. Panek, A. Jezierska, 2008 .

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

B. Szyja, J. Panek, A. Jezierska, 2021, International journal of molecular sciences.

On the nature of inter- and intramolecular interactions involving benzo[h]quinoline and 10-hydroxybenzo[h]quinoline: Electronic ground state vs excited state study

B. Szyja, J. Panek, A. Jezierska, 2021 .

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

A. Koll, J. Panek, A. Jezierska, 2022, Molecules.

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

J. Panek, A. Jezierska, Kamil Wojtkowiak, 2022, Molecules.

Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment.

J. Mavri, D. Hadzi, I. Košir, 2004, Journal of the American Chemical Society.

Identification of a salvage pathway for D-arabinose in Mycobacterium smegmatis.

C. Cocito, A. Jezierska, B. Wojtkiewicz, 1988, European journal of biochemistry.

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

A. Lüchow, J. Panek, A. Jezierska, 2021, International journal of molecular sciences.

Solvent influence on the rotational isomerism in terephthalaldehyde

G. Maes, R. Ramaekers, J. Panek, 2006 .

Intramolecular Hydrogen Bonds in Selected Aromatic Compounds: Recent Developments

P. Tolstoy, J. Panek, A. Jezierska, 2019, Catalysts.

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

M. Łukaszewicz, A. Krasowska, J. Panek, 2020, Pharmaceutics.

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

J. Panek, A. Jezierska, Karol Kułacz, 2021, International journal of molecular sciences.

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

Ralph Kühne, Natalja Fjodorova, Gerrit Schüürmann, 2010, Molecular Diversity.

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

K. Orzechowski, J. Panek, A. Jezierska, 2022, Molecules.

Search for new lead structures in the isoxazole heterocyclic system.

A. Fedorowicz, M. Zimecki, S. Ryng, 2003, Acta Poloniae Pharmaceutica - Drug Research.

Synthesis, immunological activity and theoretical study of new 5-substituted 3-methylisoxazole[5,4-d] 1,2,3-triazin-4-one derivatives.

M. Zimecki, S. Ryng, M. Mączyński, 2003, Acta Poloniae Pharmaceutica - Drug Research.

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

K. Orzechowski, J. Panek, A. Jezierska, 2022, International journal of molecular sciences.

Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods

J. Panek, A. Jezierska, 2020, Journal of Molecular Modeling.

Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM Approach

A. Jezierska, Kamil Wojtkowiak, 2023, Pharmaceuticals.

Structural property investigations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: An experimental and computational study

A. Koll, A. Kochel, J. Panek, 2008 .

Counter-propagation artificial neural network as a tool for the independent variable selection: Structure-mutagenicity study on aromatic amines

Marjan Vračko, S. Basak, M. Vračko, 2004, Molecular Diversity.

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

W. Zierkiewicz, M. Michalczyk, J. Panek, 2023, International journal of molecular sciences.

Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.

A. Koll, J. Panek, A. Jezierska, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Heterobimetallic 21,23-dimetallaporphyrin: activation of metal-metal interactions within the porphyrinoid macrocycle.

A. Białońska, J. Panek, Ewa Pacholska‐Dudziak, 2023, Chemical communications.

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

W. Zierkiewicz, M. Michalczyk, J. Panek, 2023, International journal of molecular sciences.

Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces

J. Panek, A. Jezierska, Karol Kułacz, 2021, Molecules.

Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

N. Sadlej-Sosnowska, H. Szatyłowicz, A. Jezierska, 2016, Structural Chemistry.

Reactions of 5‐Amino‐3‐methylisoxazole‐4‐carboxylic Acid Hydrazide with Carbonyl Compounds: Immunological Activity and QSAR Studies of Products

A. Fedorowicz, M. Zimecki, S. Ryng, 2001, Archiv der Pharmazie.

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

A. Kochel, J. Panek, A. Jezierska, 2023, International journal of molecular sciences.

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

J. Panek, A. Jezierska, Kamil Raczyński, 2021, Molecules.

Dehydroxylation of smectites from Nudged Elastic Band and Born-Oppenheimer Molecular Dynamics simulations

B. Szyja, K. Orzechowski, A. Jezierska, 2023, Applied Clay Science.

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.

J. Panek, A. Jezierska, Kacper Błaziak, 2015, The Journal of chemical physics.

An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide

A. Koll, S. Ryng, J. Panek, 2003, Journal of molecular modeling.

On the Oligomeric State of DJ-1 Protein and Its Mutants Associated with Parkinson Disease

S. Gustincich, S. Zucchelli, P. Carloni, 2007, Journal of Biological Chemistry.

N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

A. Jezierska, 2015, Journal of Molecular Modeling.

Counter propagation artificial neural network categorical models for prediction of carcinogenicity for non-congeneric chemicals

M Vracko, N Fjodorova, M Novic, 2010, SAR and QSAR in environmental research.

Synthesis, X-ray crystal structure and DFT study of potential ligands of (2Z)-3-[(2-hydroxyphenyl)amino]-1-phenyl”alk”-2-en-1-one type

A. Jezierska, L. Jerzykiewicz, J. Sobczak, 2007 .

Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins

J. Panek, A. Jezierska, 2019, Journal of Molecular Modeling.

Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds.

J. Panek, A. Jezierska, 2007, The journal of physical chemistry. A.

Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.

G. Żukowska, A. Sporzyński, J. Panek, 2008, The Journal of chemical physics.

Effects of tryptophan residue fluorination on streptavidin stability and biotin–streptavidin interactions via molecular dynamics simulations

M. Novič, T. Ward, J. Panek, 2009, Journal of molecular modeling.

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.

H. Szatyłowicz, Tadeusz M Krygowski, Halina Szatyłowicz, 2008, The journal of physical chemistry. A.

Partial Methane Oxidation to Methanol on Ru-Porphyrins - on the Role of Non-Innocent Ligands and Spin Crossover.

A. Jezierska, Beata Kizior, Bartłomiej M. Szyja, 2023, Chemphyschem : a European journal of chemical physics and physical chemistry.

Photochemical Transformations of Peptides Containing the N-(2-Selenoethyl)glycine Moiety

P. Stefanowicz, A. Jezierska, M. Waliczek, 2024, ACS omega.