J. Panek

发表

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

M. Zimecki, A. Koll, S. Ryng, 2011 .

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.

Dominant role of C-Br...N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of schiff-base-containing triazoles

Z. Ciunik, Z. Latajka, S. Berski, 2004 .

Chiral 2 + 3 Keto-Enamine Pseudocyclophanes Derived from 1,3,5-Triformylphloroglucinol.

J. Janczak, J. Lisowski, J. Panek, 2016, Organic letters.

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.

Theoretical study of zeatin – A plant hormone and potential drug for neural diseases – On the basis of DFT, MP2 and target docking

Xueping Liu, Aneta Jezierska-Mazzarello, J. Panek, 2013 .

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

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

Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms

Z. Latajka, P. Wawrzyniak, J. Panek, 2006 .

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.

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

J. Panek, A. Panek, Alina Świzdor, 2017, Journal of Molecular Modeling.

Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr

S. Berski, J. Panek, 2008 .

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

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

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

Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Agata Martyniak, 2012, Journal of Computer-Aided Molecular Design.

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

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

How the α-hydroxymethylserine residue stabilizes oligopeptide complexes with nickel(II) and copper(II) ions

P. Młynarz, H. Kozłowski, Z. Latajka, 2000 .

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.

From 2 + 2 to 8 + 8 Condensation Products of Diamine and Dialdehyde: Giant Container-Shaped Macrocycles for Multiple Anion Binding.

P. Stefanowicz, J. Lisowski, Janusz Gregoliński, 2016, The Journal of organic chemistry.

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 .

Investigations of an OH · · · S hydrogen bond via Car‐Parrinello and path integral molecular dynamics

Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Aneta Jezierska-Mazzarello, 2009, J. Comput. Chem..

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

A. V. Shishkina, A. P. Voronin, M. Vener, 2020, RSC advances.

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.

Chiral Cryptates Derived from a Hexaazamacrocycle.

J. Lisowski, K. Ślepokura, J. Panek, 2018, The Journal of organic chemistry.

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

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

Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.

M. Potrzebowski, J. Jurczak, P. Paluch, 2013, The journal of physical chemistry. B.

Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.

Z. Latajka, M. Stępień, J. Panek, 2004, Journal of the American Chemical Society.

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.

The hypervalent PF4H species dimer: A system with double blue-shifted P–H⋯F hydrogen bonding?

J. Panek, J. Moc, 2006 .

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

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

First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal.

Z. Latajka, P. Dopieralski, J. Panek, 2009, The Journal of chemical physics.

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.

Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study

J. Panek, J. Moc, 2001 .

Solvent influence on the rotational isomerism in terephthalaldehyde

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

DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules

Z. Latajka, J. Panek, J. Lundell, 2002 .

Quantum chemical calculations on FXeSiF

Jan Lundell, Z. Latajka, Jarosław J. Panek, 2001 .

Symmetry/Asymmetry of the NHN Hydrogen Bond in Protonated 1, 8-Bis(dimethylamino)naphthalene

Peter M. Tolstoy, Aneta Jezierska-Mazzarello, Aleksander Filarowski, 2020, Symmetry.

Unusual product formation in tungsten(0)-catalysed reactions of propargylic alcohols and secondary amines: Hydroamination and the construction of the tetrahydrofuran ring

T. Szymańska-Buzar, Izabela Czeluśniak, J. Panek, 2018, Molecular Catalysis.

Impact of Mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics

M. Novič, R. Mazzarello, Aneta Jezierska-Mazzarello, 2011, Molecular Diversity.

Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches

Aneta Jezierska-Mazzarello, J. Panek, Kamil Wojtkowiak, 2022, Symmetry.

"Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car-Parrinello Molecular Dynamics

Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Aneta Jezierska-Mazzarello, 2015, J. Chem. Inf. Model..

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.

Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.

J. Grdadolnik, J. Eckert, J. Mavri, 2008, The journal of physical chemistry. A.

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.

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.

Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride

K. Mierzwicki, Z. Latajka, H. Ratajczak, 2009 .

p-Nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches.

G. Dovbeshko, A. Koll, Aneta Jezierska-Mazzarello, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

A theoretical study of NO2 complexes with aluminium and gallium based on topological analysis of electron density and electron localization function

Z. Latajka, J. Panek, 2000 .

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.

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

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

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.

Theoretical Study of Aluminum and Gallium Atom Complexes with CO2, CS2, and COS

Z. Latajka, J. Panek, 1999 .

Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces

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

Molecular Modeling Study of Leflunomide and Its Active Metabolite Analogues

Zdzislaw Latajka, Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, 2005, J. Chem. Inf. Model..

Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach.

G. Ciccotti, R. Vuilleumier, Aneta Jezierska-Mazzarello, 2010, Journal of Physical Chemistry B.

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.

Aneta Jezierska-Mazzarello, J. Panek, A. Filarowski, 2013, The Journal of chemical physics.

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study.

G. Ciccotti, R. Vuilleumier, A. Koll, 2011, The Journal of chemical physics.

Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives.

H. Szatyłowicz, Aneta Jezierska-Mazzarello, J. Panek, 2012, The journal of physical chemistry. A.

Carbon Networks in the Solid State: A Setup Test for Computational Plane-Wave Studies of Mechanical and Electronic Properties

Aneta Jezierska-Mazzarello, J. Panek, 2013 .

Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car-Parrinello Molecular Dynamics

Aneta Jezierska-Mazzarello, Beata Kizior, Jaroslaw J. Panek, 2021, Symmetry.

Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions.

P. Młynarz, H. Kozłowski, Z. Latajka, 2003, Journal of inorganic biochemistry.

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.

Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in Dipyrrins

Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Agata Martyniak, 2014, J. Chem. Inf. Model..

Microsolvation of Histidine - A Theoretical Study of Intermolecular Interactions Based on AIM and SAPT Approaches

Aneta Jezierska-Mazzarello, Beata Kizior, Jaroslaw J. Panek, 2020, Symmetry.

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

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

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.

Making and Breaking - Insight into the Symmetry of Salen Analogues

S. Banach, Aneta Jezierska-Mazzarello, J. Panek, 2023, Symmetry.

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.

Winter wheat Federer.

J. Panek, P. Laml, 2018 .

Winter wheat Bakfis

J. Panek, P. Laml, 2018 .

Theoretical study of the complex between formic acid and argon

P. Wawrzyniak, J. Panek, J. Lundell, 2004 .

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

Marjana Novic, Jaroslaw J. Panek, Thomas R. Ward, 2010, J. Comput. Aided Mol. Des..

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.

Symmetry-Adapted Perturbation Theory study on interactions between small cycloalkanes

J. Panek, 2015 .

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.

Aneta Jezierska-Mazzarello, J. Panek, A. Filarowski, 2013, The Journal of chemical physics.

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.

Kohonen Network Study of Aromatic Compounds Based on Electronic and Nonelectronic Structure Descriptors

Marjan Vracko, Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, 2005, J. Chem. Inf. Model..