TY  - CONF
AU  - Petković-Benazzouz, Marija
AU  - Rakić, Aleksandra
AU  - Trišović, Nemanja
AU  - Janjić, Goran
AU  - Sarvan, Mirjana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7128
AB  - Statistical analysis of crystal structures obtained from Cambridge Structural Database (CSD) 
showed that the most numerous are structures in which carbon atom is bound to interacting fluorine atom.
AB  - Statistička analiza kristalnih struktura iz Kembričke baze strukturnih podataka pokazuje da su 
najbrojnije one strukture kod kojih je ugljenikov atom vezan za interagujući atom fluora. One u 
kojima je fluor vezan za aromatičnu grupu su malo manje zastupljene.
PB  - Serbian Crystallographic Society
C3  - Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
T1  - Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora
T1  - Fluorination of aromatic groups. The effects of coordination on fluorine interactions
SP  - 48
EP  - 49
UR  - https://hdl.handle.net/21.15107/rcub_cer_7128
ER  - 

@conference{
author = "Petković-Benazzouz, Marija and Rakić, Aleksandra and Trišović, Nemanja and Janjić, Goran and Sarvan, Mirjana",
year = "2021",
abstract = "Statistical analysis of crystal structures obtained from Cambridge Structural Database (CSD) 
showed that the most numerous are structures in which carbon atom is bound to interacting fluorine atom., Statistička analiza kristalnih struktura iz Kembričke baze strukturnih podataka pokazuje da su 
najbrojnije one strukture kod kojih je ugljenikov atom vezan za interagujući atom fluora. One u 
kojima je fluor vezan za aromatičnu grupu su malo manje zastupljene.",
publisher = "Serbian Crystallographic Society",
journal = "Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac",
title = "Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora, Fluorination of aromatic groups. The effects of coordination on fluorine interactions",
pages = "48-49",
url = "https://hdl.handle.net/21.15107/rcub_cer_7128"
}

Petković-Benazzouz, M., Rakić, A., Trišović, N., Janjić, G.,& Sarvan, M.. (2021). Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac
Serbian Crystallographic Society., 48-49.
https://hdl.handle.net/21.15107/rcub_cer_7128

Petković-Benazzouz M, Rakić A, Trišović N, Janjić G, Sarvan M. Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora. in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac. 2021;:48-49.
https://hdl.handle.net/21.15107/rcub_cer_7128 .

Petković-Benazzouz, Marija, Rakić, Aleksandra, Trišović, Nemanja, Janjić, Goran, Sarvan, Mirjana, "Fluorinacija aromatičnih grupa. Efekat koordinovanja na atom fluora" in Изводи радова - XXVII Конференција Српског кристалографског друштва, Крагујевац / Abstracts - 27th Conference of the Serbian crystallographic society , Kragujevac (2021):48-49,
https://hdl.handle.net/21.15107/rcub_cer_7128 .

TY  - CONF
AU  - Rakić, Aleksandra
AU  - Đorđević, Ivana
AU  - Popadić, Marko
AU  - Sarvan, Mirjana
AU  - Petković-Benazzouz, Mirjana
AU  - Janjić, Goran
PY  - 2020
UR  - https://qcrom2020.cs-campus.fr/event/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4033
AB  - The study includes the crystallographic analysis of interactions of S and Se from Cys, Met, Sec and Mse side chains, based on crystal structures from the Cambridge Structural Database (CSD), and quantum-chemical insight in the strength of their individual interactions. CSD statistical analyses have shown a similar tendency of sulfur and selenium atoms towards the specified types of interactions. The most numerous are C−H···Se (for Se fragments) and C−H···S (for S fragments) interactions (~80%), while the second group in numerosity are structures with Se···Se and S···S interactions (~5%). The results of quantum-chemical calculations have revealed that C−H···S and C−H···Se interactions (about −0.8 kcal/mol) are weaker than the most stable parallel Se/Se interaction (about −3.3 kcal/mol) and electrostatic Se/Se interaction of σ/π type (around −2.6 kcal/mol). The numerosity of C−H···S and C−H···Se interactions was explained by an abundance of CH groups compared to the numbers of Se and S atoms in the analyzed crystal structures. The substituents bonded to Se or S atom sterically reduce the possibilities of Se and S atoms to interact with species from the environment. The numerosity of crystal structures explains the lower values of O−H···Se (around −4.4 kcal/mol) and N−H…Se interactions (around −2.2 kcal/mol).
PB  - Commission on Quantum Crystallography of IUCr
C3  - Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
T1  - Substitution of S by Se. Supramolecular Insight.
SP  - 30
UR  - https://hdl.handle.net/21.15107/rcub_cer_4033
ER  - 

@conference{
author = "Rakić, Aleksandra and Đorđević, Ivana and Popadić, Marko and Sarvan, Mirjana and Petković-Benazzouz, Mirjana and Janjić, Goran",
year = "2020",
abstract = "The study includes the crystallographic analysis of interactions of S and Se from Cys, Met, Sec and Mse side chains, based on crystal structures from the Cambridge Structural Database (CSD), and quantum-chemical insight in the strength of their individual interactions. CSD statistical analyses have shown a similar tendency of sulfur and selenium atoms towards the specified types of interactions. The most numerous are C−H···Se (for Se fragments) and C−H···S (for S fragments) interactions (~80%), while the second group in numerosity are structures with Se···Se and S···S interactions (~5%). The results of quantum-chemical calculations have revealed that C−H···S and C−H···Se interactions (about −0.8 kcal/mol) are weaker than the most stable parallel Se/Se interaction (about −3.3 kcal/mol) and electrostatic Se/Se interaction of σ/π type (around −2.6 kcal/mol). The numerosity of C−H···S and C−H···Se interactions was explained by an abundance of CH groups compared to the numbers of Se and S atoms in the analyzed crystal structures. The substituents bonded to Se or S atom sterically reduce the possibilities of Se and S atoms to interact with species from the environment. The numerosity of crystal structures explains the lower values of O−H···Se (around −4.4 kcal/mol) and N−H…Se interactions (around −2.2 kcal/mol).",
publisher = "Commission on Quantum Crystallography of IUCr",
journal = "Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020",
title = "Substitution of S by Se. Supramolecular Insight.",
pages = "30",
url = "https://hdl.handle.net/21.15107/rcub_cer_4033"
}

Rakić, A., Đorđević, I., Popadić, M., Sarvan, M., Petković-Benazzouz, M.,& Janjić, G.. (2020). Substitution of S by Se. Supramolecular Insight.. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
Commission on Quantum Crystallography of IUCr., 30.
https://hdl.handle.net/21.15107/rcub_cer_4033

Rakić A, Đorđević I, Popadić M, Sarvan M, Petković-Benazzouz M, Janjić G. Substitution of S by Se. Supramolecular Insight.. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020. 2020;:30.
https://hdl.handle.net/21.15107/rcub_cer_4033 .

Rakić, Aleksandra, Đorđević, Ivana, Popadić, Marko, Sarvan, Mirjana, Petković-Benazzouz, Mirjana, Janjić, Goran, "Substitution of S by Se. Supramolecular Insight." in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 (2020):30,
https://hdl.handle.net/21.15107/rcub_cer_4033 .

TY  - JOUR
AU  - Đorđević, Ivana S.
AU  - Popadić, Marko
AU  - Sarvan, Mirjana
AU  - Petković - Benazzouz, Marija
AU  - Janjić, Goran
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3474
AB  - Statistical analysis of data from crystal structures extracted from the Cambridge Structural Database (CSD) has shown that S and Se atoms display a similar tendency towards specific types of interaction if they are part of a fragment that corresponds to the side chains of cysteine (Cys), methionine (Met) selenocysteine (Sec) and selenomethionine (Mse). The most numerous are structures with C-H..Se and C-H..S interactions (∼80%), notably less numerous are structures with Se..Se and S..S interactions (∼5%), and Se..π and S..π interactions are the least numerous. The results of quantum-chemical calculations have indicated that C-H..Se (∼-0.8 kcal mol-1) and C-H..S interactions are weaker than the most stable parallel interaction (∼-3.3 kcal mol-1) and electrostatic interactions of σ/π type (∼-2.6 kcal mol-1). Their significant presence can be explained by the abundance of CH groups compared with the numbers of Se and S atoms in the crystal structures, and also by the influence of substituents bonded to the Se or S atom that further reduce their possibilities for interacting with species from the environment. This can also offer an explanation as to why O-H..Se (∼-4.4 kcal mol-1) and N-H..Se interactions (∼-2.2 kcal mol-1) are less numerous. Docking studies revealed that S and Se rarely participate in interactions with the amino acid residues of target enzymes, mostly because those residues preferentially interact with the substituents bonded to Se and S. The differences between Se and S ligands in the number and positions of their binding sites are more pronounced if the substituents are polar and if there are more Se/S atoms in the ligand.
PB  - International Union of Crystallography
T2  - Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials
T1  - Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition
VL  - 76
SP  - 122
EP  - 136
DO  - 10.1107/S2052520619016287
ER  - 

@article{
author = "Đorđević, Ivana S. and Popadić, Marko and Sarvan, Mirjana and Petković - Benazzouz, Marija and Janjić, Goran",
year = "2020",
abstract = "Statistical analysis of data from crystal structures extracted from the Cambridge Structural Database (CSD) has shown that S and Se atoms display a similar tendency towards specific types of interaction if they are part of a fragment that corresponds to the side chains of cysteine (Cys), methionine (Met) selenocysteine (Sec) and selenomethionine (Mse). The most numerous are structures with C-H..Se and C-H..S interactions (∼80%), notably less numerous are structures with Se..Se and S..S interactions (∼5%), and Se..π and S..π interactions are the least numerous. The results of quantum-chemical calculations have indicated that C-H..Se (∼-0.8 kcal mol-1) and C-H..S interactions are weaker than the most stable parallel interaction (∼-3.3 kcal mol-1) and electrostatic interactions of σ/π type (∼-2.6 kcal mol-1). Their significant presence can be explained by the abundance of CH groups compared with the numbers of Se and S atoms in the crystal structures, and also by the influence of substituents bonded to the Se or S atom that further reduce their possibilities for interacting with species from the environment. This can also offer an explanation as to why O-H..Se (∼-4.4 kcal mol-1) and N-H..Se interactions (∼-2.2 kcal mol-1) are less numerous. Docking studies revealed that S and Se rarely participate in interactions with the amino acid residues of target enzymes, mostly because those residues preferentially interact with the substituents bonded to Se and S. The differences between Se and S ligands in the number and positions of their binding sites are more pronounced if the substituents are polar and if there are more Se/S atoms in the ligand.",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials",
title = "Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition",
volume = "76",
pages = "122-136",
doi = "10.1107/S2052520619016287"
}

Đorđević, I. S., Popadić, M., Sarvan, M., Petković - Benazzouz, M.,& Janjić, G.. (2020). Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition. in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials
International Union of Crystallography., 76, 122-136.
https://doi.org/10.1107/S2052520619016287

Đorđević IS, Popadić M, Sarvan M, Petković - Benazzouz M, Janjić G. Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition. in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials. 2020;76:122-136.
doi:10.1107/S2052520619016287 .

Đorđević, Ivana S., Popadić, Marko, Sarvan, Mirjana, Petković - Benazzouz, Marija, Janjić, Goran, "Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition" in Acta Crystallographica. Section B: Structural Science Crystal Engineering and Materials, 76 (2020):122-136,
https://doi.org/10.1107/S2052520619016287 . .