Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study
Конференцијски прилог (Објављена верзија)
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Interactions of uranyl cation with peptides are drawing attention of the researchers mostly because of the importance of these interactions for understanding of uranium toxicity but also because of the possible application of uranyl-peptide binding for extraction of uranium from the seawater [1]. Although structure of many complexes containing uranyl cation attached to amino acids and proteins were determined and analysed, a systematic theoretical study related to binding of uranyl cation to peptides was not performed yet [2]. Here we present theoretical study of stability of complexes containing uranyl cation and different dipeptides and tripeptides. The study was based on Density Functional Theory calculation as well as very precise CCSD(T) calculations. In the frame of this study, different bonding patterns between uranyl cation and selected peptides were proposed and analysed. Stability of structures in which uranyl cation is bonded to carboxyl group were compared to the stability ...of structures in which uranyl cation was bonded to atoms involved in peptide bond. In addition, crystal structures of proteins containing uranyl cation were extracted from Protein database and analysed. Results of theoretical calculations were compared to the results of analysis of crystal structures archived in Protein databank.
Извор:
Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019, 2019, 157-157Издавач:
- Belgrade : Serbian Chemical Society
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Институција/група
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Perović, Nikola AU - Veljković, Dušan Ž. PY - 2019 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5360 AB - Interactions of uranyl cation with peptides are drawing attention of the researchers mostly because of the importance of these interactions for understanding of uranium toxicity but also because of the possible application of uranyl-peptide binding for extraction of uranium from the seawater [1]. Although structure of many complexes containing uranyl cation attached to amino acids and proteins were determined and analysed, a systematic theoretical study related to binding of uranyl cation to peptides was not performed yet [2]. Here we present theoretical study of stability of complexes containing uranyl cation and different dipeptides and tripeptides. The study was based on Density Functional Theory calculation as well as very precise CCSD(T) calculations. In the frame of this study, different bonding patterns between uranyl cation and selected peptides were proposed and analysed. Stability of structures in which uranyl cation is bonded to carboxyl group were compared to the stability of structures in which uranyl cation was bonded to atoms involved in peptide bond. In addition, crystal structures of proteins containing uranyl cation were extracted from Protein database and analysed. Results of theoretical calculations were compared to the results of analysis of crystal structures archived in Protein databank. PB - Belgrade : Serbian Chemical Society C3 - Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019 T1 - Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study SP - 157 EP - 157 UR - https://hdl.handle.net/21.15107/rcub_cherry_5360 ER -
@conference{ author = "Perović, Nikola and Veljković, Dušan Ž.", year = "2019", abstract = "Interactions of uranyl cation with peptides are drawing attention of the researchers mostly because of the importance of these interactions for understanding of uranium toxicity but also because of the possible application of uranyl-peptide binding for extraction of uranium from the seawater [1]. Although structure of many complexes containing uranyl cation attached to amino acids and proteins were determined and analysed, a systematic theoretical study related to binding of uranyl cation to peptides was not performed yet [2]. Here we present theoretical study of stability of complexes containing uranyl cation and different dipeptides and tripeptides. The study was based on Density Functional Theory calculation as well as very precise CCSD(T) calculations. In the frame of this study, different bonding patterns between uranyl cation and selected peptides were proposed and analysed. Stability of structures in which uranyl cation is bonded to carboxyl group were compared to the stability of structures in which uranyl cation was bonded to atoms involved in peptide bond. In addition, crystal structures of proteins containing uranyl cation were extracted from Protein database and analysed. Results of theoretical calculations were compared to the results of analysis of crystal structures archived in Protein databank.", publisher = "Belgrade : Serbian Chemical Society", journal = "Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019", title = "Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study", pages = "157-157", url = "https://hdl.handle.net/21.15107/rcub_cherry_5360" }
Perović, N.,& Veljković, D. Ž.. (2019). Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019 Belgrade : Serbian Chemical Society., 157-157. https://hdl.handle.net/21.15107/rcub_cherry_5360
Perović N, Veljković DŽ. Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019. 2019;:157-157. https://hdl.handle.net/21.15107/rcub_cherry_5360 .
Perović, Nikola, Veljković, Dušan Ž., "Binding of uranyl cation to peptides: a combined quantum chemical and crystallographic study" in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, November, 2, 2019 (2019):157-157, https://hdl.handle.net/21.15107/rcub_cherry_5360 .