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Items: 1 to 20 of 27

1.

New diphenylphosphane derivatives of ketoconazole are promising antifungal agents.

de Almeida RFM, Santos FC, Marycz K, Alicka M, Krasowska A, Suchodolski J, Panek JJ, Jezierska A, Starosta R.

Sci Rep. 2019 Nov 7;9(1):16214. doi: 10.1038/s41598-019-52525-7.

2.

N-oxide Derivatives: Car-Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds.

Panek JJ, Jezierska A.

J Phys Chem A. 2018 Aug 16;122(32):6605-6614. doi: 10.1021/acs.jpca.8b02970. Epub 2018 Aug 7.

PMID:
30039968
3.

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

Panek A, Świzdor A, Milecka-Tronina N, Panek JJ.

J Mol Model. 2017 Mar;23(3):96. doi: 10.1007/s00894-017-3278-z. Epub 2017 Mar 1.

4.

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

Błaziak K, Panek JJ, Jezierska A.

J Chem Phys. 2015 Jul 21;143(3):034301. doi: 10.1063/1.4926649.

PMID:
26203021
5.

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

Jezierska A, Panek JJ.

J Chem Inf Model. 2015 Jun 22;55(6):1148-57. doi: 10.1021/ci500560g. Epub 2015 May 19.

PMID:
25965324
6.

Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study.

Panek JJ, Jezierska A.

J Mol Model. 2015 Jan;21(1):15. doi: 10.1007/s00894-014-2550-8. Epub 2015 Jan 24.

7.

Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins.

Panek JJ, Jezierska-Mazzarello A, Lipkowski P, Martyniak A, Filarowski A.

J Chem Inf Model. 2014 Jan 27;54(1):86-95. doi: 10.1021/ci400091f. Epub 2014 Jan 15.

PMID:
24392989
8.

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

Paluch P, Kaźmierski S, Jeziorna A, Sniechowska J, Dabrowa K, Panek JJ, Jezierska-Mazzarello A, Jurczak J, Potrzebowski MJ.

J Phys Chem B. 2013 Nov 21;117(46):14420-31. doi: 10.1021/jp406308a. Epub 2013 Nov 11.

PMID:
24168636
9.

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

Panek JJ, Filarowski A, Jezierska-Mazzarello A.

J Chem Phys. 2013 Oct 21;139(15):154312. doi: 10.1063/1.4825098.

PMID:
24160518
10.

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

Jezierska-Mazzarello A, Panek JJ, Szatyłowicz H, Krygowski TM.

J Phys Chem A. 2012 Jan 12;116(1):460-75. doi: 10.1021/jp205730t. Epub 2011 Dec 16.

PMID:
22129217
11.

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

Panek JJ, Jezierska-Mazzarello A, Koll A, Dovbeshko G, Fesenko O.

Chemphyschem. 2011 Sep 12;12(13):2485-95. doi: 10.1002/cphc.201100067. Epub 2011 Jul 12.

PMID:
21751329
12.

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

Jezierska-Mazzarello A, Panek JJ, Vuilleumier R, Koll A, Ciccotti G.

J Chem Phys. 2011 Jan 21;134(3):034308. doi: 10.1063/1.3528721.

PMID:
21261354
13.

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

Panek JJ, Ward TR, Jezierska-Mazzarello A, Novic M.

J Comput Aided Mol Des. 2010 Sep;24(9):719-32. doi: 10.1007/s10822-010-9369-x. Epub 2010 Jun 5.

14.

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

Panek JJ, Mazzarello R, Novič M, Jezierska-Mazzarello A.

Mol Divers. 2011 Feb;15(1):215-26. doi: 10.1007/s11030-010-9256-3. Epub 2010 May 20.

PMID:
20490658
15.

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

Jezierska-Mazzarello A, Vuilleumier R, Panek JJ, Ciccotti G.

J Phys Chem B. 2010 Jan 14;114(1):242-53. doi: 10.1021/jp903501m.

PMID:
20017543
16.
17.

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

Panek JJ, Ward TR, Jezierska A, Novic M.

J Mol Model. 2009 Mar;15(3):257-66. doi: 10.1007/s00894-008-0382-0. Epub 2008 Dec 4.

PMID:
19052784
18.

Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics.

Jezierska A, Panek JJ.

J Comput Chem. 2009 Jun;30(8):1241-50. doi: 10.1002/jcc.21158.

PMID:
18988272
19.

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.

Szatyłowicz H, Krygowski TM, Panek JJ, Jezierska A.

J Phys Chem A. 2008 Oct 9;112(40):9895-905. doi: 10.1021/jp803592v.

PMID:
18778043
20.

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

Cyrański MK, Jezierska A, Klimentowska P, Panek JJ, Zukowska GZ, Sporzyński A.

J Chem Phys. 2008 Mar 28;128(12):124512. doi: 10.1063/1.2885053.

PMID:
18376948

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