TY  - DATA
AU  - Glišić, Biljana Đ.
AU  - Nikodinović-Runić, Jasmina
AU  - Ilić-Tomić, Tatjana
AU  - Wadepohl, Hubert
AU  - Veselinović, Aleksandar
AU  - Opsenica, Igor
AU  - Đuran, Miloš I.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3308
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Supplementary data for the article: Glišić, B. Đ.; Nikodinovic-Runic, J.; Ilic-Tomic, T.; Wadepohl, H.; Veselinović, A.; Opsenica, I. M.; Djuran, M. I. Synthesis, Cytotoxic Activity and DNA-Binding Properties of Copper(II) Complexes with Terpyridine. Polyhedron 2018, 139, 313–322. https://doi.org/10.1016/j.poly.2017.11.008
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3308
ER  - 

@misc{
author = "Glišić, Biljana Đ. and Nikodinović-Runić, Jasmina and Ilić-Tomić, Tatjana and Wadepohl, Hubert and Veselinović, Aleksandar and Opsenica, Igor and Đuran, Miloš I.",
year = "2018",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Supplementary data for the article: Glišić, B. Đ.; Nikodinovic-Runic, J.; Ilic-Tomic, T.; Wadepohl, H.; Veselinović, A.; Opsenica, I. M.; Djuran, M. I. Synthesis, Cytotoxic Activity and DNA-Binding Properties of Copper(II) Complexes with Terpyridine. Polyhedron 2018, 139, 313–322. https://doi.org/10.1016/j.poly.2017.11.008",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3308"
}

Glišić, B. Đ., Nikodinović-Runić, J., Ilić-Tomić, T., Wadepohl, H., Veselinović, A., Opsenica, I.,& Đuran, M. I.. (2018). Supplementary data for the article: Glišić, B. Đ.; Nikodinovic-Runic, J.; Ilic-Tomic, T.; Wadepohl, H.; Veselinović, A.; Opsenica, I. M.; Djuran, M. I. Synthesis, Cytotoxic Activity and DNA-Binding Properties of Copper(II) Complexes with Terpyridine. Polyhedron 2018, 139, 313–322. https://doi.org/10.1016/j.poly.2017.11.008. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford..
https://hdl.handle.net/21.15107/rcub_cherry_3308

Glišić BĐ, Nikodinović-Runić J, Ilić-Tomić T, Wadepohl H, Veselinović A, Opsenica I, Đuran MI. Supplementary data for the article: Glišić, B. Đ.; Nikodinovic-Runic, J.; Ilic-Tomic, T.; Wadepohl, H.; Veselinović, A.; Opsenica, I. M.; Djuran, M. I. Synthesis, Cytotoxic Activity and DNA-Binding Properties of Copper(II) Complexes with Terpyridine. Polyhedron 2018, 139, 313–322. https://doi.org/10.1016/j.poly.2017.11.008. in Polyhedron. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3308 .

Glišić, Biljana Đ., Nikodinović-Runić, Jasmina, Ilić-Tomić, Tatjana, Wadepohl, Hubert, Veselinović, Aleksandar, Opsenica, Igor, Đuran, Miloš I., "Supplementary data for the article: Glišić, B. Đ.; Nikodinovic-Runic, J.; Ilic-Tomic, T.; Wadepohl, H.; Veselinović, A.; Opsenica, I. M.; Djuran, M. I. Synthesis, Cytotoxic Activity and DNA-Binding Properties of Copper(II) Complexes with Terpyridine. Polyhedron 2018, 139, 313–322. https://doi.org/10.1016/j.poly.2017.11.008" in Polyhedron (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3308 .

TY  - JOUR
AU  - Glišić, Biljana Đ.
AU  - Nikodinović-Runić, Jasmina
AU  - Ilić-Tomić, Tatjana
AU  - Wadepohl, Hubert
AU  - Veselinović, Aleksandar
AU  - Opsenica, Igor
AU  - Đuran, Miloš I.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2581
AB  - Mononuclear copper(II) complexes with 2,2':6',2 ''-terpyridine (terpy), [Cu(terpy)(ClO4)(2)(H2O)] (1) and [Cu(terpy())2](CF3SO3)(2)center dot 2H(2)O (2), were synthesized and structurally characterized by UV-Vis and IR spectroscopy, ESI mass spectrometry and single-crystal X-ray diffraction analysis. In vitro study of cytotoxicity of the complexes demonstrated good antiproliferative properties in the case of human non-small cell lung cancer (A549), as well as in lung fibroblast (MRC5) cell line. Copper(II) complexes with terpy showed significant ability to interact with the high molecular weight double stranded DNA, without induction of DNA damage. On the other side, they caused nicking of plasmid DNA without presence of co-oxidant, indicating moderate nucleolytic activity. Circular dichroism spectra confirmed intercalation of the complexes to double-stranded DNA. Molecular docking studies also indicated strong binding affinity of the complexes with DNA revealing that two forms of 1 (1a and 1b with and without coordinated perchlorate ion, respectively) and 2 bind to the major groove of DNA. (C) 2017 Elsevier Ltd. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Synthesis, cytotoxic activity and DNA-binding properties of copper(II) complexes with terpyridine
VL  - 139
SP  - 313
EP  - 322
DO  - 10.1016/j.poly.2017.11.008
ER  - 

@article{
author = "Glišić, Biljana Đ. and Nikodinović-Runić, Jasmina and Ilić-Tomić, Tatjana and Wadepohl, Hubert and Veselinović, Aleksandar and Opsenica, Igor and Đuran, Miloš I.",
year = "2018",
abstract = "Mononuclear copper(II) complexes with 2,2':6',2 ''-terpyridine (terpy), [Cu(terpy)(ClO4)(2)(H2O)] (1) and [Cu(terpy())2](CF3SO3)(2)center dot 2H(2)O (2), were synthesized and structurally characterized by UV-Vis and IR spectroscopy, ESI mass spectrometry and single-crystal X-ray diffraction analysis. In vitro study of cytotoxicity of the complexes demonstrated good antiproliferative properties in the case of human non-small cell lung cancer (A549), as well as in lung fibroblast (MRC5) cell line. Copper(II) complexes with terpy showed significant ability to interact with the high molecular weight double stranded DNA, without induction of DNA damage. On the other side, they caused nicking of plasmid DNA without presence of co-oxidant, indicating moderate nucleolytic activity. Circular dichroism spectra confirmed intercalation of the complexes to double-stranded DNA. Molecular docking studies also indicated strong binding affinity of the complexes with DNA revealing that two forms of 1 (1a and 1b with and without coordinated perchlorate ion, respectively) and 2 bind to the major groove of DNA. (C) 2017 Elsevier Ltd. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Synthesis, cytotoxic activity and DNA-binding properties of copper(II) complexes with terpyridine",
volume = "139",
pages = "313-322",
doi = "10.1016/j.poly.2017.11.008"
}

Glišić, B. Đ., Nikodinović-Runić, J., Ilić-Tomić, T., Wadepohl, H., Veselinović, A., Opsenica, I.,& Đuran, M. I.. (2018). Synthesis, cytotoxic activity and DNA-binding properties of copper(II) complexes with terpyridine. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 139, 313-322.
https://doi.org/10.1016/j.poly.2017.11.008

Glišić BĐ, Nikodinović-Runić J, Ilić-Tomić T, Wadepohl H, Veselinović A, Opsenica I, Đuran MI. Synthesis, cytotoxic activity and DNA-binding properties of copper(II) complexes with terpyridine. in Polyhedron. 2018;139:313-322.
doi:10.1016/j.poly.2017.11.008 .

Glišić, Biljana Đ., Nikodinović-Runić, Jasmina, Ilić-Tomić, Tatjana, Wadepohl, Hubert, Veselinović, Aleksandar, Opsenica, Igor, Đuran, Miloš I., "Synthesis, cytotoxic activity and DNA-binding properties of copper(II) complexes with terpyridine" in Polyhedron, 139 (2018):313-322,
https://doi.org/10.1016/j.poly.2017.11.008 . .

TY  - DATA
AU  - Gruden-Pavlović, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3210
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3210
ER  - 

@misc{
author = "Gruden-Pavlović, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3210"
}

Gruden-Pavlović, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3210

Gruden-Pavlović M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3210 .

Gruden-Pavlović, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866" in Journal of Computational Chemistry (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3210 .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Anđeklović, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2504
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Anđeklović, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}

Gruden-Pavlović, M., Anđeklović, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866

Gruden-Pavlović M, Anđeklović L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .

Gruden-Pavlović, Maja, Anđeklović, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .