TY  - JOUR
AU  - Jovanović, Dušica
AU  - Schön, Johann Christian
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Matović, Branko
AU  - Zagorac, Jelena
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11724
AB  - Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their metabolism is becoming a potential oncological therapeutic strategy. One of the inorganic materials that show antitumor properties is titanium dioxide, while its doping was found to enhance interactions with biological systems. Thus, in this study, we investigated the energy landscape of glutamine (L), an amino acid, on pristine and doped TiO2 surfaces. We first locally optimized 2D-slab structures of pristine and Au/Ag/Cu-doped anatase (001 and 101 surfaces) and similarly optimized a single molecule of glutamine in vacuum. Next, we placed the pre-optimized glutamine molecule in various orientations and on a variety of locations onto the relaxed substrate surfaces (in vacuum) and performed ab initio relaxations of the molecule on the substrate slabs. We employed the DFT method with a GGA-PBE functional implemented in the Quantum Espresso code. Comparisons of the optimized conformations and electronic structures of the amino acid in vacuum and on the surfaces yield useful insights into various biological processes.
T2  - Nanomaterials
T1  - Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces
VL  - 13
IS  - 19
SP  - 2688
DO  - 10.3390/nano13192688
ER  - 

@article{
author = "Jovanović, Dušica and Schön, Johann Christian and Zagorac, Dejan and Zarubica, Aleksandra and Matović, Branko and Zagorac, Jelena",
year = "2023",
abstract = "Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their metabolism is becoming a potential oncological therapeutic strategy. One of the inorganic materials that show antitumor properties is titanium dioxide, while its doping was found to enhance interactions with biological systems. Thus, in this study, we investigated the energy landscape of glutamine (L), an amino acid, on pristine and doped TiO2 surfaces. We first locally optimized 2D-slab structures of pristine and Au/Ag/Cu-doped anatase (001 and 101 surfaces) and similarly optimized a single molecule of glutamine in vacuum. Next, we placed the pre-optimized glutamine molecule in various orientations and on a variety of locations onto the relaxed substrate surfaces (in vacuum) and performed ab initio relaxations of the molecule on the substrate slabs. We employed the DFT method with a GGA-PBE functional implemented in the Quantum Espresso code. Comparisons of the optimized conformations and electronic structures of the amino acid in vacuum and on the surfaces yield useful insights into various biological processes.",
journal = "Nanomaterials",
title = "Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces",
volume = "13",
number = "19",
pages = "2688",
doi = "10.3390/nano13192688"
}

Jovanović, D., Schön, J. C., Zagorac, D., Zarubica, A., Matović, B.,& Zagorac, J.. (2023). Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces. in Nanomaterials, 13(19), 2688.
https://doi.org/10.3390/nano13192688

Jovanović D, Schön JC, Zagorac D, Zarubica A, Matović B, Zagorac J. Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces. in Nanomaterials. 2023;13(19):2688.
doi:10.3390/nano13192688 .

Jovanović, Dušica, Schön, Johann Christian, Zagorac, Dejan, Zarubica, Aleksandra, Matović, Branko, Zagorac, Jelena, "Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces" in Nanomaterials, 13, no. 19 (2023):2688,
https://doi.org/10.3390/nano13192688 . .