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Scopus Author ID: 6701732053

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University of Wrocław: Wrocław, PL

(Faculty of Chemistry)
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Aneta Jezierska

Works (50 of 67)

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Page 1 of 2

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

Symmetry
2021-03-29 | Journal article
DOI: 10.3390/sym13040564
Contributors: Beata Kizior; Jarosław J. Panek; Bartłomiej M. Szyja; Aneta Jezierska
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New anticandidal Cu(i) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane: luminescence properties for detection in fungal cells

Dalton Transactions
2020 | Journal article
DOI: 10.1039/D0DT01162B
Contributors: Radosław Starosta; Rodrigo F. M. de Almeida; Małgorzata Puchalska; Agata Białońska; Jarosław J. Panek; Aneta Jezierska; Ida Szmigiel; Jakub Suchodolski; Anna Krasowska
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Symmetry/Asymmetry of the NHN Hydrogen Bond in Protonated 1,8-Bis(dimethylamino)naphthalene

Symmetry
2020-11-23 | Journal article
DOI: 10.3390/sym12111924
Contributors: Patrycja Piękoś; Aneta Jezierska; Jarosław J. Panek; Eugene A. Goremychkin; Alexander F. Pozharskii; Alexander S. Antonov; Peter M. Tolstoy; Aleksander Filarowski
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Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

Molecules
2020-10-14 | Journal article
DOI: 10.3390/molecules25204720
Contributors: Kinga Jóźwiak; Aneta Jezierska; Jarosław J. Panek; Eugene A. Goremychkin; Peter M. Tolstoy; Ilya G. Shenderovich; Aleksander Filarowski
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Microsolvation of Histidine—A Theoretical Study of Intermolecular Interactions Based on AIM and SAPT Approaches

Symmetry
2020-07-10 | Journal article
DOI: 10.3390/sym12071153
Contributors: Beata Kizior; Jarosław J. Panek; Aneta Jezierska
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Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods

Journal of Molecular Modeling
2020-02 | Journal article
DOI: 10.1007/s00894-020-4296-9
Contributors: Aneta Jezierska; Jarosław J. Panek
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Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins

Journal of Molecular Modeling
2019-12 | Journal article
DOI: 10.1007/s00894-019-4253-7
Contributors: Aneta Jezierska; Jarosław Jan Panek
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New diphenylphosphane derivatives of ketoconazole are promising antifungal agents

Scientific Reports
2019-11-07 | Journal article
DOI: 10.1038/s41598-019-52525-7
Contributors: Rodrigo F. M. de Almeida; Filipa C. Santos; Krzysztof Marycz; Michalina Alicka; Anna Krasowska; Jakub Suchodolski; Jarosław J. Panek; Aneta Jezierska; Radosław Starosta
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Intramolecular Hydrogen Bonds in Selected Aromatic Compounds: Recent Developments

Catalysts
2019-10 | Journal article
DOI: 10.3390/catal9110909
Part of ISSN: 2073-4344
Contributors: Aneta Jezierska; Peter M. Tolstoy; Jarosław J. Panek; Aleksander Filarowski
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A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory

New Journal of Chemistry
2018 | Journal article
DOI: 10.1039/C8NJ04339F
Contributors: Agnieszka Kwocz; Jarosław Jan Panek; Aneta Jezierska; Łukasz Hetmańczyk; Andrzej Pawlukojć; Andrzej Kochel; Paweł Lipkowski; Aleksander Filarowski
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N-oxide Derivatives: Car–Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds

The Journal of Physical Chemistry A
2018-07 | Journal article
DOI: 10.1021/acs.jpca.8b02970
Part of ISSN: 1089-5639
Contributors: Jarosław J. Panek; Aneta Jezierska
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Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

Structural Chemistry
2016 | Journal article
DOI: 10.1007/s11224-015-0724-3
EID:

2-s2.0-84957442640
Contributors: Szatylowicz, H.; Jezierska, A.; Sadlej-Sosnowska, N.
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Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study

Structural Chemistry
2015 | Journal article
DOI: 10.1007/s11224-015-0720-7
Part of ISSN: 1040-0400
Contributors: Jarosław J. Panek; Kacper Błaziak; Aneta Jezierska
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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 | Journal article
DOI: 10.1007/s00894-014-2550-8
EID:

2-s2.0-84921759243
Contributors: Panek, J.J.; Jezierska, A.
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N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

Journal of Molecular Modeling
2015 | Journal article
DOI: 10.1007/s00894-015-2587-3
EID:

2-s2.0-84923845914
Contributors: Jezierska, A.
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Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT

The Journal of Chemical Physics
2015-07 | Journal article
DOI: 10.1063/1.4926649
Part of ISSN: 0021-9606
Contributors: Kacper Błaziak; Jarosław J. Panek; Aneta Jezierska
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“Zwitterionic Proton Sponge” Hydrogen Bonding Investigations on the Basis of Car–Parrinello Molecular Dynamics

Journal of Chemical Information and Modeling
2015-05 | Journal article
DOI: 10.1021/ci500560g
Part of ISSN: 1549-9596
Contributors: Aneta Jezierska; Jarosław J. Panek
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Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins

Journal of Chemical Information and Modeling
2014 | Journal article
DOI: 10.1021/ci400091f
EID:

2-s2.0-84893371837
Contributors: Panek, J.J.; Jezierska-Mazzarello, A.; Lipkowski, P.; Martyniak, A.; Filarowski, A.
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Impact of proton transfer phenomena on the electronic structure of model Schiff bases: An AIM/NBO/ELF study

Journal of Chemical Physics
2013 | Journal article
DOI: 10.1063/1.4825098
EID:

2-s2.0-84886494822
Contributors: Panek, J.J.; Filarowski, A.; Jezierska-Mazzarello, A.
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Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies

Journal of Physical Chemistry B
2013 | Journal article
DOI: 10.1021/jp406308a
EID:

2-s2.0-84888611757
Contributors: Paluch, P.; Kaźmierski, S.; Jeziorna, A.; Sniechowska, J.; Dabrowa, K.; Panek, J.J.; Jezierska-Mazzarello, A.; Jurczak, J.; Potrzebowski, M.J.
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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
2013-02 | Journal article
DOI: 10.1016/j.cplett.2012.12.034
Part of ISSN: 0009-2614
Contributors: Xueping Liu; Tomasz Bereźniak; Jarosław Jan Panek; Aneta Jezierska-Mazzarello
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Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho -hydroxybenzaldehyde derivatives

Journal of Physical Chemistry A
2012 | Journal article
DOI: 10.1021/jp205730t
EID:

2-s2.0-84855827852
Contributors: Jezierska-Mazzarello, A.; Panek, J.J.; Szatyłowicz, H.; Krygowski, T.M.
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Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes

Journal of Molecular Modeling
2012 | Journal article
DOI: 10.1007/s00894-011-1044-1
EID:

2-s2.0-84856303866
Contributors: Jezierska-Mazzarello, A.; Szatyłowicz, H.; Krygowski, T.M.
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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 | Journal article
DOI: 10.1007/s10822-012-9597-3
EID:

2-s2.0-84869489910
Contributors: Martyniak, A.; Panek, J.; Jezierska-Mazzarello, A.; Filarowski, A.
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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 | Journal article
DOI: 10.1016/j.molstruc.2011.05.031
EID:

2-s2.0-79960276981
Contributors: Ryng, S.; Zimecki, M.; Jezierska-Mazzarello, A.; Panek, J.J.; McZyński, M.; Głowiak, T.; Sawka-Dobrowolska, W.; Koll, A.
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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 | Journal article
DOI: 10.1063/1.3528721
EID:

2-s2.0-79551639762
Contributors: Jezierska-Mazzarello, A.; Panek, J.J.; Vuilleumier, R.; Koll, A.; Ciccotti, G.
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Hydroxyl group as a substituent with varying electronic properties: Effect of strength of H-bonding on charge density changes in Ph-OH⋯F <sup>-</sup> complexes

Journal of Molecular Modeling
2011 | Journal article
DOI: 10.1007/s00894-010-0703-y
EID:

2-s2.0-78651418880
Contributors: Szatyłowicz, H.; Krygowski, T.M.; Jezierska-Mazzarello, A.
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Impact of Mercury(II) on proteinase K catalytic center: Investigations via classical and Born-Oppenheimer molecular dynamics

Molecular Diversity
2011 | Journal article
DOI: 10.1007/s11030-010-9256-3
EID:

2-s2.0-79953328991
Contributors: Panek, J.J.; Mazzarello, R.; Novič, M.; Jezierska-Mazzarello, A.
Source: Self-asserted source
Aneta Jezierska via Scopus - Elsevier

Investigation of 6-fluoroquinolones activity against Mycobacterium tuberculosis using theoretical molecular descriptors: A case study

Central European Journal of Chemistry
2011 | Journal article
DOI: 10.2478/s11532-011-0071-1
EID:

2-s2.0-83455187930
Contributors: Minovski, N.; Jezierska-Mazzarello, A.; Vraèko, M.; Šolmajer, T.
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P-nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches

ChemPhysChem
2011 | Journal article
DOI: 10.1002/cphc.201100067
EID:

2-s2.0-80052471216
Contributors: Panek, J.J.; Jezierska-Mazzarello, A.; Koll, A.; Dovbeshko, G.; Fesenko, O.
Source: Self-asserted source
Aneta Jezierska via Scopus - Elsevier

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 | Journal article
DOI: 10.1002/poc.1625
EID:

2-s2.0-77953084132
Contributors: Jezierska, A.; Panek, J.J.; Zukowska, G.Z.; Sporzyński, A.
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Counter propagation artificial neural network categorical models for prediction of carcinogenicity for non-congeneric chemicals

SAR and QSAR in Environmental Research
2010 | Journal article
DOI: 10.1080/10629360903563250
EID:

2-s2.0-77951430265
Contributors: Fjodorova, N.; Vračko, M.; Jezierska, A.; Novič, M.
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Aneta Jezierska via Scopus - Elsevier
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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 | Journal article
DOI: 10.1007/s10822-010-9369-x
EID:

2-s2.0-77955657280
Contributors: Panek, J.J.; Ward, T.R.; Jezierska-Mazzarello, A.; Novič, M.
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Molecular property investigations of an ortho-Hydroxy schiff base type compound with the first-principle molecular dynamics approach

Journal of Physical Chemistry B
2010 | Journal article
DOI: 10.1021/jp903501m
EID:

2-s2.0-75649090084
Contributors: Jezierska-Mazzarello, A.; Vuilleumier, R.; Panek, J.J.; Ciccotti, G.
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Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

Molecular Diversity
2010 | Journal article
DOI: 10.1007/s11030-009-9190-4
EID:

2-s2.0-78650176178
Contributors: Fjodorova, N.; Vračko, M.; Tušar, M.; Jezierska, A.; Novič, M.; Kühne, R.; Schüürmann, G.
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Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations

Journal of Molecular Modeling
2009 | Journal article
DOI: 10.1007/s00894-008-0382-0
EID:

2-s2.0-59149092144
Contributors: Panek, J.J.; Ward, T.R.; Jezierska, A.; Noviĉ, M.
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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 | Journal article
DOI: 10.1021/jp8109258
EID:

2-s2.0-66149129186
Contributors: Szatyłowicz, H.; Krygowski, T.M.; Jezierska, A.; Panek, J.J.
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Investigations of an O-H⋯ S hydrogen bond via car-parrinello and path integral molecular dynamic

Journal of Computational Chemistry
2009 | Journal article
DOI: 10.1002/jcc.21158
EID:

2-s2.0-66449135690
Contributors: Jezierska, A.; Panek, J.J.
Source: Self-asserted source
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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 | Journal article
DOI: 10.1007/s00214-009-0612-2
EID:

2-s2.0-77949874764
Contributors: Jezierska, A.; Panek, J.J.; Mazzarello, R.
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The nature of hydrogen bonding in selected hydrazide derivatives investigated via static models and car-parrinello molecular dynamics

Polish Journal of Chemistry
2009 | Journal article
EID:

2-s2.0-67649639426
Contributors: Jezierska, A.; Novic̃, M.; Panek, J.J.
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First-principle molecular dynamics study of selected schiff and mannich bases: Application of two-dimensional potential of mean force to systems with strong hydrogen bonds

Journal of Chemical Theory and Computation
2008 | Journal article
DOI: 10.1021/ct7002644
EID:

2-s2.0-55149096697
Contributors: Jezierska, A.; Panek, J.J.
Source: Self-asserted source
Aneta Jezierska via Scopus - Elsevier

H-bonded complexes of aniline with HF/F<sup>-</sup> and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories

Journal of Physical Chemistry A
2008 | Journal article
DOI: 10.1021/jp803592v
EID:

2-s2.0-54849438995
Contributors: Szatyłowicz, H.; Krygowski, T.M.; Panek, J.J.; Jezierska, A.
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Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: Quantum chemical and X-ray study

Journal of Physical Organic Chemistry
2008 | Journal article
DOI: 10.1002/poc.1389
EID:

2-s2.0-46649106691
Contributors: Cyrański, M.K.; Jezierska, A.; Klimentowska, P.; Panek, J.J.; Sporzyński, A.
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Spectroscopic properties of a strongly anharmonic mannich base N-oxide

ChemPhysChem
2008 | Journal article
DOI: 10.1002/cphc.200700769
EID:

2-s2.0-42649093184
Contributors: Jezierska, A.; Panek, J.J.; Koll, A.
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Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods

Journal of Chemical Physics
2008 | Journal article
DOI: 10.1063/1.2885053
EID:

2-s2.0-41549134732
Contributors: Cyrański, M.K.; Jezierska, A.; Klimentowska, P.; Panek, J.J.; Zukowska, G.Z.; Sporzyński, A.
Source: Self-asserted source
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Structural property investigations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: An experimental and computational study

Journal of Molecular Structure
2008 | Journal article
DOI: 10.1016/j.molstruc.2008.03.022
EID:

2-s2.0-55449133614
Contributors: Kołodziejczak, J.; Jezierska, A.; Panek, J.J.; De Borggraeve, W.M.; Kochel, A.; Jose, R.A.; Koll, A.
Source: Self-asserted source
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Car-parrinello molecular dynamics study of anharmonic systems: A Mannich base in solution

Journal of Physical Chemistry B
2007 | Journal article
DOI: 10.1021/jp068676p
EID:

2-s2.0-34249797308
Contributors: Jezierska, A.; Panek, J.; Borštnik, U.; Mavri, J.; Janežič, D.
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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 | Journal article
DOI: 10.1063/1.2736692
EID:

2-s2.0-34249882448
Contributors: Jezierska, A.; Panek, J.J.; Koll, A.; Mavri, J.
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Molecular properties investigation of a substituted aromatic mannich base: Dynamic and static models

Journal of Chemical Information and Modeling
2007 | Journal article
DOI: 10.1021/ci600490s
EID:

2-s2.0-34250865702
Contributors: Jezierska, A.; Panek, J.J.; Filarowski, A.
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On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson disease: A combined computational and in vitro study

Journal of Biological Chemistry
2007 | Journal article
DOI: 10.1074/jbc.M701013200
EID:

2-s2.0-34548364170
Contributors: Herrera, F.E.; Zucchelli, S.; Jezierska, A.; Lavina, Z.S.; Gustincich, S.; Carloni, P.
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Peer review (8 reviews for 3 publications/grants)

Review activity for Journal of chemical information and modeling. (6)
Review activity for Molecules. (1)
Review activity for Pharmaceuticals. (1)
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