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Jarosław Panek, Ph.D.



Adjunct
B.Sc. 1996, M.Sc. 1998, Ph.D. 2002.


The list of publications

    63. GERUS Aleksandra, ŚLEPOKURA Katarzyna, PANEK Jarosław, TUREK Aleksandra, LISOWSKI Jerzy
    Chiral cryptates derived from a hexaazamacrocycle.
    J. Org. Chem., 2018, vol. 83, 6748-6753.

    62. PANEK Anna, ŚWIZDOR Alina, MILECKA-TRONINA Natalia, PANEK Jarosław J.
    Insight into the orientational versatility of steroid substrates - a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.
    J. Mol. Model., 2017, vol. 23, 96/1-96/8.

    61. GREGOLIŃSKI Janusz, ŚLEPOKURA Katarzyna, PAĆKOWSKI Tomasz, PANEK Jarosław, STEFANOWICZ Piotr, LISOWSKI Jerzy
    From 2+2 to 8+8 condensation products of diamine and dialdehyde : giant container-shaped macrocycles for multiple anion binding.
    J. Org. Chem., 2016, vol. 81, 5285-5294.

    60. PANEK Jarosław Jan, BŁAZIAK Kacper, JEZIERSKA Aneta
    Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study.
    Struct. Chem., 2016, vol. 27, 65-75.

    59. KIERYK Przemysław, JANCZAK Jan, PANEK Jarosław, MIKLITZ Marcin, LISOWSKI Jerzy
    Chiral 2 + 3 keto-enamine pseudocyclophanes derived from 1,3,5-triformylphloroglucinol.
    Org. Lett., 2016, vol. 18, 12-15.

    58. PANEK Jarosław Jan, JEZIERSKA Aneta
    Hydrogen bridges of polycyclic aromatic systems with O–H···O bonds—a gas-phase vs. solid-state Car-Parrinello study.
    J. Mol. Model., 2015, vol. 21, no. 15, 1-7.

    57. JEZIERSKA Aneta, PANEK Jarosław Jan
    "Zwitterionic proton sponge" hydrogen bonding investigations on the basis of Car-Parrinello molecular dynamics.
    J. Chem. Inf. Model., 2015, vol. 55, 1148-1157.

    56.. BŁAZIAK Kacper, PANEK Jarosław Jan, JEZIERSKA Aneta
    Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.
    J. Chem. Phys., 2015, vol. 143, no. 034301, 1-9.

    55. PANEK Jarosław Jan, JEZIERSKA Aneta,
    Hydrogen bridges of polycyclic aromatic systems with O–H···O bonds—a gas-phase vs. solid-state Car-Parrinello study.
    J. Mol. Model., 2015, vol. 21, no. 15, 1-7.

    54. PANEK Jarosław Jan, JEZIERSKA-MAZZARELLO Aneta, LIPKOWSKI Paweł, MARTYNIAK Agata, FILAROWSKI Aleksander,
    Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins.
    J. Chem. Inf. Model., 2014, vol. 54, 86-95.

    53. Panek Jarosław Jan, FILAROWSKI Aleksander, JEZIERSKA-MAZZARELLO Aneta,
    Impact of proton transfer phenomena on the electronic structure of model Schiff bases: An AIM/NBO/ELF study.
    J. Chem. Phys., 2013, vol. 139, no. 154312, 1-10.

    52. PALUCH Piotr, KAŹMIERSKI Sławomir, JEZIORNA Agata, SNIECHOWSKA Justyna, DĄBROWA Kajetan, PANEK Jarosław Jan, JEZIERSKA-MAZZARELLO Aneta, JURCZAK Janusz, POTRZEBOWSKI Marek J.,
    Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.
    J. Phys. Chem. B., 2013, vol. 117, 14420-14431.

    51. LIU Xueping, BEREŹNIAK Tomasz, PANEK Jarosław Jan, JEZIERSKA-MAZZARELLO Aneta,
    Theoretical study of zeatin - a plant hormone and potential drug for neural diseases - on the basis of DFT, MP2 and target docking.
    Chem. Phys. Lett., 2013, vol. 557, 140-144.

    50. MARTYNIAK Agata, PANEK Jarosław Jan, JEZIERSKA-MAZZARELLO Aneta, FILAROWSKI Aleksander,
    Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.
    J. Comput. Aided Mol. Des., 2012, vol. 26, 1045-1053.

    49. JEZIERSKA-MAZZARELLO Aneta, PANEK Jarosław Jan, SZATYŁOWICZ Halina, KRYGOWSKI Tadeusz M.,
    Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho hydroxybenzaldehyde derivatives.
    J. Phys. Chem. A., 2012, vol. 116, no. 1, 460-475.

    48. PANEK Jarosław Jan, JEZIERSKA-MAZZARELLO Aneta, KOLL Aleksander, DOVBESHKO Galina., FESENKO Olena,
    p-nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches.
    Chem.Phys.Chem., 2011, vol. 12, no. 13, 2485-2495.

    47. RYNG Stanisław, ZIMECKI Michał, JEZIERSKA-MAZZARELLO Aneta, PANEK Jarosław Jan, MĄCZYŃSKI Marcin, GŁOWIAK Tadeusz, SAWKA-DOBROWOLSKA Wanda, KOLL 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.
    J. Mol. Struct., 2011, vol. 999, no. 1-3, 60-67.

    46. PANEK Jaroslaw Jan, MAZZARELLO Riccardo, NOVIC Marjana, JEZIERSKA-MAZZARELLO Aneta,
    Impact of Mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics.
    Mol. Divers., 2011, vol. 15, no. 1, 215-226.

    45. JEZIERSKA-MAZZARELLO Aneta, PANEK Jaroslaw Jan, VUILLEUMIER Rodolphe, KOLL Aleksander, CICCOTTI Giovanni,
    Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases-a comparative molecular dynamics study.
    J. Chem. Phys., 2011, vol. 134, no. 3, 034308-034318.

    44. PANEK Jaroslaw Jan, WARD Thomas R., JEZIERSKA-MAZZARELLO Aneta, NOVIC Marjana,
    Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin-an insight from molecular dynamics simulations with classical and ab initio force fields.
    J. Comp. Mol. Design, 2010, vol. 24, no. 9, 719-732.

    43. JEZIERSKA Aneta, PANEK Jaroslaw Jan, ZUKOWSKA Grazyna Z., SPORZYNSKI Andrzej,
    A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first-principle molecular dynamics.
    J. Phys. Org. Chem., 2010, vol. 23, no. 5, 451-460.

    42. JEZIERSKA-MAZZARELLO Aneta, VUILLEUMIER Rodolphe, PANEK Jaroslaw Jan, CICCOTTI Giovanni,
    Molecular Property Investigations of an ortho-Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach.
    J. Phys. Chem. B, 2010, vol. 114, no. 1, 242-253.

    41. JEZIERSKA Aneta, PANEK Jaroslaw Jan, MAZZARELLO Riccardo,
    Structural and electronic structure differences due to the O-H center dot center dot center dot O and O-H center dot center dot center dot S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study
    Theore. Chem. Accounts, 2009, vol. 124, no. 5-6, 319-330.

    40. JEZIERSKA Aneta, NOVIC Marian, PANEK Jaroslaw Jan,
    The Nature of Hydrogen Bonding in Selected Hydrazide Derivatives Investigated via Static Models and Car-Parrinello Molecular Dynamics.
    Pol. J. Chem., 2009, vol. 83, no. 5, 799-819.

    39. JEZIERSKA Aneta, PANEK Jaroslaw Jan,
    Investigations of an O-H center dot center dot center dot S Hydrogen Bond via Car-Parrinello and Path Integral Molecular Dynamics.
    J. Comput. Chem., 2009, vol. 30, no. 8, 1241-1250.

    38. SZATYLOWICZ Halina, KRYGOWSKI Tadeusz M., JEZIERSKA Aneta, PANEK Jaroslaw Jan,
    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.
    J. Phys. Chem. A, 2009, vol. 113, no. 19, 5800-5805.

    37. PANEK Jaroslaw Jan, WARD Thomas R., JEZIERSKA Aneta, et al.,
    Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations.
    J. Mol. Model., 2009, vol. 15, no. 3, 257-266.

    36. DOPIERALSKI Przemysław, PANEK Jarosław Jan, MIERZWICKI Krzysztof, LATAJKA Zdzisław, RATAJCZAK Henryk, BARNES Austin,
    Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride.
    J. Mol. Struct. THEOCHEM, 2009, vol. 916, no. 1-3, 72-75.

    35. DOPIERALSKI Przemysław, PANEK Jarosław Jan, LATAJKA Zdzisław,
    First-principles investigation on isomerization by proton transfer in beta-fumaric acid crystal.
    J. Chem. Phys., 2009, vol. 130, no. 16, 164517-164526.

    34. JEZIERSKA Aneta, PANEK Jarosław Jan,
    First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases: Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bond.
    J. Chem. Theor. Comput., 2008, vol. 4, 375-384.

    33. STARE Jernej, PANEK Jarosław Jan, ECKERT Juergen, GRDADOLNIK Jože, MAVRI Janez, HADŽI Dušan,
    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. Phys. Chem. A, 2008, vol. 112, 1576-1586.

    32. CYRAŃSKI Michał K., JEZIERSKA Aneta, KLIMENTOWSKA Paulina, PANEK Jarosław Jan, Żukowska Grażyna Z., SPORZYŃSKI Andrzej,
    Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.
    J. Chem. Phys., 2008, vol. 128, 124512.

    31. JEZIERSKA Aneta, PANEK Jarosław J., KOLL Aleksander.
    Spectroscopic Properties of a Strongly Anharmonic Mannich Base N-oxide.
    Chem. Phys. Chem., 2008, vol. 9, 839-846.

    30. CYRAŃSKI Michał K., JEZIERSKA Aneta, KLIMENTOWSKA Paulina, PANEK Jarosław Jan, SPORZYŃSKI Andrzej,
    Impact of Intermolecular Hydrogen Bond on Structural Properties of Phenylboronic Acid: Quantum Chemical and X-ray Study.
    J. Phys. Org. Chem. 2008, 21, 472-482.

    29. PORDEA Anca, CREUS Marc, PANEK Jarosław Jan, DUBOC Carole, MATHIS Deborah, NOVIČ Marjana, WARD Thomas R,
    Artificial Metalloenzyme for Enantioselective Sulfoxidation Based on Vanadyl-Loaded Streptavidin.
    J. Am. Chem. Soc. 2008, vol. 130, 8085-8088.

    28. KOŁODZIEJCZAK Jerzy, JEZIERSKA Aneta, PANEK Jarosław Jan, DE BORGGRAEVE Wim M., KOCHEL Andrzej, ALPHONSA JOSE Rani, KOLL Aleksander,
    Structural property investigations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: an experimental and computational study.
    J. Mol. Struct., 2008, vol. 891, 184-191.

    27. SZATYŁOWICZ Halina, KRYGOWSKI Tadeusz M., PANEK Jarosław Jan, JEZIERSKA Aneta,
    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.
    J. Phys. Chem. A, 2008, vol. 112, 9895-9905.

    26. PANEK Jarosław Jan, BERSKI Sławomir,
    Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr.
    Chem. Phys. Lett. 2008, vol. 467, 41-45.

    25. JEZIERSKA Aneta, PANEK Jaroslaw Jan, BORŠTNIK Urban, MAVRI Janez, JANEŽIČ Dušanka,
    Car-Parrinello molecular dynamics study of anharmonic systems : a Mannich base in solution.
    J. Phys. Chem. B, 2007, vol. 111, no. 19, 5243-5248.

    24. PANEK Jarosław Jan, JEZIERSKA Aneta,
    Symmetry-adapted perturbation theory analysis of the N---HX hydrogen bonds.
    J. Phys. Chem. A, 2007, vol. 111, 650-655.

    23. JEZIERSKA Aneta, PANEK Jaroslaw Jan, KOLL Aleksander, MAVRI Janez,
    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 : [article selected for the Virtual Journal of Biological Physical Research (Vol.13, iss. 11, June 1, 2007)].
    J. Chem. Phys., 2007, vol. 126, no. 20, art. no. 205101.

    22. JEZIERSKA Aneta, PANEK Jaroslaw Jan, FILAROWSKI Aleksander,
    Molecular properties investigation of a substituted aromated Mannich base : dynamic and static models.
    J. Chem. Inf. Model., 2007, vol. 47, no. 3, 818-831.

    21. KONOPACKA Aleksandra, PAJĄK Joanna, JEZIERSKA Aneta, PANEK Jaroslaw Jan, RAMAEKERS Riet, MAES Guido, PAWEŁKA Zbigniew,
    Solvent influence on the rotational isomerism in terephthalaldehyde.
    Struct. Chem., 2006, vol. 17, no. 2, 177-188.

    20. MOC Jerzy, PANEK Jarosław Jan,
    The hypervalent PF4H species dimer: a system with double blue-shifted P–H···F hydrogen bonding.
    Chem. Phys. Lett., 2006, vol. 419, 362-368.

    19. PANEK Jaroslaw Jan, WAWRZYNIAK Piotr K., LATAJKA Zdzisław, LUNDELL Jan,
    Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms.
    Chem. Phys. Lett., 2006, vol. 417, 100-104.

    18. MOC Jerzy, BOBER Karolina, PANEK Jarosław Jan,
    On the existence of MHn species with M=Al, Ga and n=4, 5, 6. Computational study of structures, stabilities and bonding.
    J. Mol. Model., 2005, vol. 12, 93-100.

    17. WAWRZYNIAK Piotr K., PANEK Jaroslaw Jan, LUNDELL Jan, LATAJKA Zdzisław,
    On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes.
    J. Mol. Model., 2005, vol. 11, 351-361.

    16. PANEK Jaroslaw Jan, JEZIERSKA Aneta, VRAČKO Marjan,
    Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors.
    J. Chem. Inf. Model., 2005, vol. 45, no. 2, 264-272.

    15. PANEK Jaroslaw J., JEZIERSKA Aneta, MIERZWICKI Krzysztof, LATAJKA Zdzislaw, KOLL Aleksander,
    Molecular modeling study of Leflunomide and its active metabolite analogues.
    J. Chem. Inf. Model., 2005, vol. 45, no. 1, 39-48.

    14. STĘPIEŃ Marcin, LATOS-GRAŻYŃSKI Lechosław, Szterenberg Ludmiła, PANEK Jarosław, LATAJKA Zdzisław,
    Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.
    J. Am. Chem. Soc., 2004, vol. 126, 4566-4580.

    13. BERSKI Sławomir, CIUNIK Zbigniew, DRABENT Krzysztof, LATAJKA Zdzisław, PANEK Jarosław Jan,
    Dominant role of C-Br---N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles.
    J. Phys. Chem. B, 2004, vol. 108, 12327-12332.

    12. PANEK Jarosław Jan, STARE Jernej, HADŽI Dušan,
    From the isolated molecule to oligomers and the crystal : a static density functional theory and Car-Parrinello molecular dynamics study of geometry and potential function modifications of the short intramolecular hydrogen bond in picolinic acid N-oxide.
    J. Phys. Chem. A, 2004, vol. A 108, no. 36, 7417-7423.

    11. WAWRZYNIAK Piotr K., PANEK Jaroslaw Jan, LATAJKA Zdzisław, LUNDELL Jan,
    Theoretical study of the complex between formic acid and argon.
    J. Mol. Struct., 2004, vol. 704, 297-304.

    10. JEZIERSKA Aneta, PANEK Jaroslaw Jan, RYNG Stanislaw,
    DFT study of a novel lead structure in the isoxazole heterocyclic systemDT.
    J. Mol. Struct. Theochem, 2003, vol. 636, 203-214.

    9. JEZIERSKA Aneta, PANEK Jaroslaw Jan, RYNG Stanislaw, GŁOWIAK Tadeusz, KOLL Aleksander,
    An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.
    J. Mol. Model., 2003, vol. 9, no. 3, 159-163.

    8. D'AMELIO Nicola, GAGGELLI Elena, GAJEWSKA Alina, KOCHMAN Helena, KOCHMAN Kazimierz, KOZLOWSKI Henryk, LATAJKA Zdzislaw, MLYNARZ Piotr, PANEK Jaroslaw Jan, VALENSIN Gianni,
    Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions.
    J. Inorg. Biochem., 2003, vol. 94, 28-35.

    7. PANEK Jarosław Jan, LATAJKA Zdzisław, LUNDELL Jan,
    DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules.
    Phys. Chem., Chem. Phys., 2002, vol. 4, 2504-2510.

    6. JEZIERSKA Aneta, PANEK Jaroslaw Jan, RYNG Stanislaw, ZIMECKI Michał, FEDOROWICZ Adam, KOLL Aleksander,
    Quantum-chemical study with application of the PCM model on correlation between biological activity and molecular structure of 5-amino-3-methylisoxazole-4-carboxylic acid hydrazide Schiff base derivatives.
    Pol. J. Chem., 2002, vol. 76, no. 9, 1255-1262.

    5. LUNDELL Jan, PANEK Jarosław Jan, LATAJKA Zdzislaw,
    Quantum chemical calculations on FXeSiF.
    Chem. Phys. Lett., 2001, vol. 348, 147-154.

    4. MOC Jerzy, PANEK Jaroslaw Jan
    Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion : a combined coupled-cluster and density functional study.
    Chem. Phys. Lett., 2001, vol. 345, 497-504.

    3. MLYNARZ Piotr, GAGGELLI Nicola, PANEK Jaroslaw Jan, STASIAK Marcin, VALENSIN Gianni, KOWALIK-JANKOWSKA Teresa, LEPLAWY Miroslaw L., LATAJKA Zdzislaw, KOZLOWSKI Henryk,
    How the [alpha]-hydroxymethylserine residue stabilizes oligopeptide complexes with nickel(II) and copper(II) ions.
    J. Chem. Soc., Dalton Trans., 2000, no. 7, 1033-1038.

    2. PANEK Jaroslaw Jan, LATAJKA Zdzisław.
    A theoretical study of NO2 complexes with aluminium and gallium based on topological analysis of electron density and electron localization function.
    Chem. Phys. Lett., 2000, vol. 332, 617-623.

    1. PANEK Jaroslaw Jan, LATAJKA Zdzisław.
    Theoretical study of aluminum and gallium atom complexes with CO2, CS2, and COS.
    J. Phys. Chem. A, 1999, vol. 103, no. 34, 6845-6850.