Uniwersytet Wrocławski - Wydział Chemii

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dr
Imię i nazwisko
Jarosław Panek
Stanowisko

adiunkt

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+48 71 375 7224, 7267
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403c, 7a (budynek A)
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Kariera naukowa
Mgr 1997, Dr 2002
Konsultacje

Semestr letni, rok akad. 2016/2017:
Poniedziałki, godz. 12:00-14:00, pokój 403a (budynek wysoki)

Lista publikacji
Wersja do druku

Sumaryczny impact factor: 172.322

Liczba publikacji: 62

1. 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.
Journal of Molecular Modeling, 2017, 23, 96/1-96/8
IF: 1.425
10.1007/s00894-017-3278-z

2. Kieryk P., Janczak Jan, Panek Jarosław, Miklitz Marcin, Lisowski Jerzy
Chiral 2 + 3 keto-enamine pseudocyclophanes derived from 1,3,5-triformylphloroglucinol.
Organic Letters, 2016, 18, 12-15
IF: 6.579
10.1021/acs.orglett.5b02989

3. 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.
Journal of Organic Chemistry, 2016, 81, 5285-5294
IF: 4.849
10.1021/acs.joc.6b00531

4. Panek Jarosław J., Błaziak Kacper, Jezierska Aneta
Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study.
Structural Chemistry, 2016, 27, 65-75
IF: 1.582
10.1007/s11224-015-0720-7

5. Jezierska Aneta, Panek Jarosław J.
"Zwitterionic proton sponge" hydrogen bonding investigations on the basis of Car-Parrinello molecular dynamics.
Journal of Chemical Information and Modeling, 2015, 55, 1148-1157
IF: 3.657
10.1021/ci500560g

6. Panek Jarosław J., Jezierska Aneta
Hydrogen bridges of polycyclic aromatic systems with O–H···O bonds—a gas-phase vs. solid-state Car-Parrinello study.
Journal of Molecular Modeling, 2015, 21, 1-7
IF: 1.438
10.1007/s00894-014-2550-8

7. Błaziak Kacper, Panek Jarosław J., Jezierska Aneta
Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.
Journal of Chemical Physics, 2015, 143, 1-9
IF: 2.894
10.1063/1.4926649

8. Panek Jarosław J.
Symmetry-adapted perturbation theory study on interactions between small cycloalkanes.
Chemical Physics Letters, 2015, 640, 147-152
IF: 1.86
10.1016/j.cplett.2015.10.026

9. Panek Jarosław J., Jezierska-Mazzarello Aneta, Lipkowski Paweł, Martyniak Agata, Filarowski Aleksander
Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins.
Journal of Chemical Information and Modeling, 2014, 54, 86-95
IF: 3.738
10.1021/ci400091f

10. Panek Jarosław J., Filarowski Aleksander, Jezierska-Mazzarello Aneta
Impact of proton transfer phenomena on the electronic structure of model Schiff bases: An AIM/NBO/ELF study.
Journal of Chemical Physics, 2013, 139, 1-10
IF: 3.122
10.1063/1.4825098

11. Paluch Piotr, Kaźmierski Sławomir, Jeziorna Agata, Sniechowska Justyna, Dabrowa Kajetan, Panek Jarosław J., Jezierska-Mazzarello Aneta, Jurczak Janusz, Potrzebowski Marek J.
Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.
Journal of Physical Chemistry B, 2013, 117, 14420-14431
IF: 3.377
10.1021/jp406308a

12. Liu Xueping, Bereźniak Tomasz, Panek Jarosław J., 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.
Chemical Physics Letters, 2013, 557, 140-144
IF: 1.991
10.1016/j.cplett.2012.12.034

13. Jezierska-Mazzarello Aneta, Panek Jarosław J., Szatyłowicz H., Krygowski Tadeusz M.
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives.
Journal of Physical Chemistry A, 2012, 116, 460-475
IF: 2.771

14. Martyniak Agata, Panek Jarosław, Jezierska-Mazzarello Aneta, Filarowski Aleksander
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.
Journal of Computer-Aided Molecular Design, 2012, 26, 1045-1053
IF: 3.172

15. Ryng S., Zimecki Michał, Jezierska-Mazzarello Aneta, Panek Jarosław J., Mączyński M., 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.
Journal of Molecular Structure, 2011, 999, 60-67
IF: 1.634

16. Jezierska-Mazzarello Aneta, Panek Jarosław J., Vuilleumier R., Koll Aleksander, Ciccotti G.
Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases—A comparative molecular dynamics study.
Journal of Chemical Physics, 2011, 134, 1-10
IF: 3.333

17. Panek Jarosław J., Mazzarello R., Novič M., Jezierska-Mazzarello Aneta
Impact of mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics.
Molecular Diversity, 2011, 15, 215-226
IF: 3.153

18. Panek Jarosław J., Jezierska-Mazzarello Aneta, Koll Aleksander, Dovbeshko G., Fesenko O.
p-nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches.
ChemPhysChem, 2011, 12, 2485-2495
IF: 3.412

19. Jezierska Aneta, Panek Jarosław J., Żukowska G. Z., Sporzyński A.
A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first-principle molecular dynamics.
Journal of Physical Organic Chemistry, 2010, 23, 451-460
IF: 1.478

20. Panek Jarosław J., Ward T. R., Jezierska-Mazzarello Aneta, Novič M.
Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields.
Journal of Computer-Aided Molecular Design, 2010, 24, 719-732
IF: 3.374

21. Jezierska-Mazzarello Aneta, Vuilleumier R., Panek Jarosław J., Ciccotti G.
Molecular property investigations of anortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach.
Journal of Physical Chemistry B, 2010, 114, 242-253
IF: 3.603

22. Panek Jarosław J., Ward T. R., Jezierska Aneta, Novič M.
Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations.
Journal of Molecular Modeling, 2009, 15, 257-266
IF: 2.336

23. Dopieralski Przemysław, Panek Jarosław, Latajka Zdzisław
First-principles investigation of isomerization by proton transfer in β-fumaric acid crystal.
Journal of Chemical Physics, 2009, 130, 1-9
IF: 3.093

24. Szatyłowicz H., Krygowski Tadeusz M., Jezierska Aneta, Panek Jarosław J.
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.
Journal of Physical Chemistry A, 2009, 113, 5800-5805
IF: 2.899

25. Jezierska Aneta, Panek Jarosław J.
Investigations of an O—H···S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
Journal of Computational Chemistry, 2009, 30, 1241-1250
IF: 3.769

26. Jezierska Aneta, Panek Jarosław J., Mazzarello R.
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.
Theoretical Chemistry Accounts, 2009, 124, 319-330
IF: 2.584

27. Jezierska Aneta, Novič M., Panek Jarosław J.
The nature of hydrogen bonding in selected hydrazide derivatives investigated viastatic models and car-parrinello molecular dynamics.
Polish Journal of Chemistry, 2009, 83, 799-819
IF: 0.523

28. Dopieralski Przemysław, Panek Jarosław, Mierzwicki Krzysztof, Latajka Zdzisław, Ratajczak Henryk, Barnes Austin J.
Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride.
Journal of Molecular Structure-Theochem, 2009, 916, 72-75
IF: 1.216

29. Pordea A., Creus M., Panek Jarosław, Duboc C., Mathis D., Novic M., Ward T. R.
Artificial metalloenzyme for enantioselective sulfoxidation based on vanadyl-loaded streptavidin.
Journal of the American Chemical Society, 2008, 130, 8085-8088
IF: 8.091

30. Jezierska Aneta, Panek Jarosław J.
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 bonds.
Journal of Chemical Theory and Computation, 2008, 4, 375-384
IF: 4.274

31. Szatyłowicz H., Krygowski Tadeusz M., Panek Jarosław J., 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.
Journal of Physical Chemistry A, 2008, 112, 9895-9905
IF: 2.871

32. Cyrański Michał K., Jezierska Aneta, Klimentowska P., Panek Jarosław J., Sporzyński A.
Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X-ray study.
Journal of Physical Organic Chemistry, 2008, 21, 472-482
IF: 1.415

33. Stare J., Panek Jarosław, Eckert J., Grdadolnik J., Mavri J., Hadži D.
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acidN-oxide. A new computational approach and infrared, Raman and INS study.
Journal of Physical Chemistry A, 2008, 112, 1576-1586
IF: 2.871

34. Jezierska Aneta, Panek Jarosław J., Koll Aleksander
Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.
ChemPhysChem, 2008, 9, 839-846
IF: 3.636

35. Cyrański Michał K., Jezierska Aneta, Klimentowska P., Panek Jarosław J., Żukowska G. Z., Sporzyński A.
Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.
Journal of Chemical Physics, 2008, 128, 1-9
IF: 3.149

36. Kołodziejczak Jerzy, Jezierska Aneta, Panek Jarosław J., De Borggraeve W. M., Kochel Andrzej, Jose R. A., Koll Aleksander
Structural property investgations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: an experimental and computational study.
Journal of Molecular Structure, 2008, 891, 184-191
IF: 1.594

37. Panek Jarosław, Berski Sławomir
Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr.
Chemical Physics Letters, 2008, 467, 41-45
IF: 2.169

38. Jezierska Aneta, Panek Jarosław, Borštnik U., Mavri J., Janežič D.
Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich Base in Solution.
Journal of Physical Chemistry B, 2007, 111, 5243-5248
IF: 4.086

39. Jezierska Aneta, Panek Jarosław J., Koll Aleksander, Mavri J.
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.
Journal of Chemical Physics, 2007, 126, 1-9
IF: 3.044

40. Jezierska Aneta, Panek Jarosław J., Filarowski Aleksander
Molecular properties investigation of a substituted aromatic Mannich base: dynamic and static models.
Journal of Chemical Information and Modeling, 2007, 47, 818-831
IF: 2.986

41. Panek Jarosław J., Jezierska Aneta
Symmetry-adapted perturbation theory analysis of the N···HX hydrogen bonds.
Journal of Physical Chemistry A, 2007, 111, 650-655
IF: 2.918

42. Panek Jarosław J., Wawrzyniak P. K., Latajka Zdzisław, Lundell Jan
Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms.
Chemical Physics Letters, 2006, 417, 100-104
IF: 2.462

43. Konopacka Aleksandra, Pająk Joanna, Jezierska Aneta, Panek Jarosław, Ramaekers R., Maes G., Pawełka Zbigniew
Solvent influence on the rotational isomerism in terephthalaldehyde.
Structural Chemistry, 2006, 17, 177-188
IF: 1.51

44. Moc Jerzy, Panek Jarosław
The hypervalent PF4H species dimer: a system with double blue-shifted P–H···F hydrogen bonding?.
Chemical Physics Letters, 2006, 419, 362-368
IF: 2.462

45. Panek Jarosław, Jezierska Aneta, Vračko Marjan
Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors.
Journal of Chemical Information and Modeling, 2005, 45, 264-272
IF: 2.923

46. Panek Jarosław, Jezierska Aneta, Mierzwicki Krzysztof, Latajka Zdzisław, Koll Aleksander
Molecular modeling study of leflunomide and its active metabolite analogues.
Journal of Chemical Information and Modeling, 2005, 45, 39-48
IF: 2.923

47. Moc Jerzy, Bober Karolina, Panek Jarosław
On the existence of MHn species with M=Al., Ga and n= 4,5,6. Computational study of structures, stabilities and bonding.
Journal of Molecular Modeling, 2005, 12, 93-100
IF: 1.67

48. Wawrzyniak P. K., Panek Jarosław, Lundell Jan, Latajka Zdzisław
On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes.
Journal of Molecular Modeling, 2005, 11, 351-361
IF: 1.67

49. 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.
Journal of the American Chemical Society, 2004, 126, 4566-4580
IF: 6.903

50. Berski Sławomir, Ciunik Zbigniew, Drabent Krzysztof, Latajka Zdzisław, Panek Jarosław
Dominant role of C-Br···N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles.
Journal of Physical Chemistry B, 2004, 108, 12327-12332
IF: 3.834

51. Panek Jarosław, Stare J., Hadži D.
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.
Journal of Physical Chemistry A, 2004, 108, 7417-7423
IF: 2.639

52. Wawrzyniak P. K., Panek Jarosław, Latajka Zdzisław, Lundell Jan
Theoretical study of the complex between formic acid and argon.
Journal of Molecular Structure, 2004, 704, 297-304
IF: 1.2

53. Jezierska Aneta, Panek Jarosław, Ryng S., Głowiak Tadeusz, Koll Aleksander
An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.
Journal of Molecular Modeling, 2003, 9, 159-163
IF: 2.135

54. Jezierska Aneta, Panek Jarosław, Ryng S.
DFT study of a novel lead structure in the isoxazole heterocyclic system.
Journal of Molecular Structure-Theochem, 2003, 636, 203-214
IF: 1.027

55. D'Amelio N., Gaggelli Elena, Gajewska A., Kochman H., Kochman K., Kozłowski Henryk, Latajka Zdzisław, Młynarz Piotr, Panek Jarosław, Valensin Gianni
Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions.
Journal of Inorganic Biochemistry, 2003, 94, 28-35
IF: 2.343

56. Panek Jarosław, Latajka Zdzisław, Lundell Jan
DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules.
Physical Chemistry Chemical Physics, 2002, 4, 2504-2510
IF: 1.838

57. Jezierska Aneta, Panek Jarosław, Ryng S., 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.
Polish Journal of Chemistry, 2002, 76, 1255-1262
IF: 0.528

58. Moc Jerzy, Panek Jarosław
Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study.
Chemical Physics Letters, 2001, 345, 497-504
IF: 2.364

59. Lundell Jan, Panek Jarosław, Latajka Zdzisław
Quantum chemical calculations on FXeSiF.
Chemical Physics Letters, 2001, 348, 147-154
IF: 2.364

60. Panek Jarosław, Latajka Zdzisław
A theoretical study of NO2 complexes with aluminium and gallium based on topological analysis of electron density and electron localization function.
Chemical Physics Letters, 2000, 332, 617-623
IF: 2.364

61. Młynarz Piotr, Gaggelli Nicola, Panek Jarosław, Stasiak M., Valensin Gianni, Kowalik-Jankowska Teresa, Leplawy M. T., Latajka Zdzisław, Kozłowski Henryk
How the α-hydroxymethylserine residue stabilizes oligopeptide complexes with nickel(II) and copper(II) ions.
Journal of the Chemical Society, Dalton Transactions, 2000, 1033-1038
IF: 2.502

62. Panek Jarosław, Latajka Zdzisław
Theoretical study of aluminum and gallium atom complexes with CO2, CS2 and COS.
Journal of Physical Chemistry A, 1999, 103, 6845-6850
IF: 2.695