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Items: 1 to 20 of 29

1.

Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins.

Jezierska A, Panek JJ.

J Mol Model. 2019 Nov 26;25(12):361. doi: 10.1007/s00894-019-4253-7.

PMID:
31773283
2.

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.

3.

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
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.
7.

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.

8.

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses.

Fjodorova N, Vračko M, Tušar M, Jezierska A, Novič M, Kühne R, Schüürmann G.

Mol Divers. 2010 Aug;14(3):581-94. doi: 10.1007/s11030-009-9190-4. Epub 2009 Aug 15.

PMID:
19685274
9.
10.

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
11.

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
12.

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
13.

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
14.

Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.

Jezierska A, Panek JJ, Koll A.

Chemphyschem. 2008 Apr 21;9(6):839-46. doi: 10.1002/cphc.200700769.

PMID:
18338342
17.

On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson Disease. A combined computational and in vitro study.

Herrera FE, Zucchelli S, Jezierska A, Lavina ZS, Gustincich S, Carloni P.

J Biol Chem. 2007 Aug 24;282(34):24905-14. Epub 2007 May 15.

18.

Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.

Jezierska A, Panek J, Borstnik U, Mavri J, Janezic D.

J Phys Chem B. 2007 May 17;111(19):5243-8. Epub 2007 Apr 21.

PMID:
17447809
19.

Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models.

Jezierska A, Panek JJ, Filarowski A.

J Chem Inf Model. 2007 May-Jun;47(3):818-31. Epub 2007 Apr 4.

PMID:
17407279
20.

Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds.

Panek JJ, Jezierska A.

J Phys Chem A. 2007 Feb 1;111(4):650-5.

PMID:
17249755

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