Quantum chemical study on the interaction of arginine with silica surface
The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set 6-31++G(d,p) within the continuous solvent model (PCM) and supermolec...
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Chuiko Institute of Surface Chemistry of NAS of Ukraine
2021-11-01
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| Series: | Хімія, фізика та технологія поверхні |
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| Online Access: | https://cpts.com.ua/index.php/cpts/article/view/605 |
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| author | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk M. I. Terets M. G. Portna V. V. Lobanov |
| author_facet | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk M. I. Terets M. G. Portna V. V. Lobanov |
| author_sort | A. A. Kravchenko |
| collection | DOAJ |
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The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set 6-31++G(d,p) within the continuous solvent model (PCM) and supermolecular approximation. The equilibrium structural and energy parameters of the protonated arginine molecule in the gas phase dependent on the location of the hydrogen atom are considered including those of two possible zwitterions. The structure of the arginine ion Н2А+, which is formed when a proton attaches to a molecule or zwitterion of a given amino acid, has been elucidated. To determine the deprotonation constant of the carboxyl group in an acidic medium, the complexes of the arginine molecule (AH32+) in the state with undissociated and deprotonated carboxyl groups are considered. The simulation of the acid medium was performed by taking into account the interaction with two hydrated HCl ion pairs, which provided the protonation of the a-amino group and the nitrogen atom of amino group within the guanidine group.
In the study on the interaction of an arginine molecule with silica surface in an aqueous medium, complexes containing a Si8O12(OH)7O– ion with a deprotonated silanol group, six water molecules, and an arginine molecule with a deprotonated carboxyl group were considered. It has been found that the arginine molecule is most likely to be adsorbed on slica surface with formation of hydrogen bonds between the hydrogen atoms of the a-amino group and the oxygen atom of the deprotonated silanol group. In this case, the formation of a hydrogen bond between the oxygen atom of the carboxyl group and the hydrogen atom of the neighboring silanol group is possible. Slightly less likely is adsorption of arginine molecules due to interaction of the guanidine group with silanol groups of the surface. According to the calculated data, the adsorption of the zwitterionic form of the arginine molecule from the aqueous solution is equally likely to occur due to interaction of silanol groups of silica surface with both the carboxyl group and the guanidine group.
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| format | Article |
| id | doaj-art-6ef0eaba6ba14f8ba2c873fabd4c60a1 |
| institution | DOAJ |
| issn | 2079-1704 2518-1238 |
| language | English |
| publishDate | 2021-11-01 |
| publisher | Chuiko Institute of Surface Chemistry of NAS of Ukraine |
| record_format | Article |
| series | Хімія, фізика та технологія поверхні |
| spelling | doaj-art-6ef0eaba6ba14f8ba2c873fabd4c60a12025-08-20T02:50:27ZengChuiko Institute of Surface Chemistry of NAS of UkraineХімія, фізика та технологія поверхні2079-17042518-12382021-11-0112410.15407/hftp12.04.358Quantum chemical study on the interaction of arginine with silica surfaceA. A. Kravchenko0E. M. Demianenko1A. G. Grebenyuk2M. I. Terets3M. G. Portna4V. V. Lobanov5Chuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineKyiv Vocational College of Computer Technology and Economics of the National Aviation UniversityChuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set 6-31++G(d,p) within the continuous solvent model (PCM) and supermolecular approximation. The equilibrium structural and energy parameters of the protonated arginine molecule in the gas phase dependent on the location of the hydrogen atom are considered including those of two possible zwitterions. The structure of the arginine ion Н2А+, which is formed when a proton attaches to a molecule or zwitterion of a given amino acid, has been elucidated. To determine the deprotonation constant of the carboxyl group in an acidic medium, the complexes of the arginine molecule (AH32+) in the state with undissociated and deprotonated carboxyl groups are considered. The simulation of the acid medium was performed by taking into account the interaction with two hydrated HCl ion pairs, which provided the protonation of the a-amino group and the nitrogen atom of amino group within the guanidine group. In the study on the interaction of an arginine molecule with silica surface in an aqueous medium, complexes containing a Si8O12(OH)7O– ion with a deprotonated silanol group, six water molecules, and an arginine molecule with a deprotonated carboxyl group were considered. It has been found that the arginine molecule is most likely to be adsorbed on slica surface with formation of hydrogen bonds between the hydrogen atoms of the a-amino group and the oxygen atom of the deprotonated silanol group. In this case, the formation of a hydrogen bond between the oxygen atom of the carboxyl group and the hydrogen atom of the neighboring silanol group is possible. Slightly less likely is adsorption of arginine molecules due to interaction of the guanidine group with silanol groups of the surface. According to the calculated data, the adsorption of the zwitterionic form of the arginine molecule from the aqueous solution is equally likely to occur due to interaction of silanol groups of silica surface with both the carboxyl group and the guanidine group. https://cpts.com.ua/index.php/cpts/article/view/605argininesilica surfaceadsorptioncluster approachdensity functional theory method |
| spellingShingle | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk M. I. Terets M. G. Portna V. V. Lobanov Quantum chemical study on the interaction of arginine with silica surface Хімія, фізика та технологія поверхні arginine silica surface adsorption cluster approach density functional theory method |
| title | Quantum chemical study on the interaction of arginine with silica surface |
| title_full | Quantum chemical study on the interaction of arginine with silica surface |
| title_fullStr | Quantum chemical study on the interaction of arginine with silica surface |
| title_full_unstemmed | Quantum chemical study on the interaction of arginine with silica surface |
| title_short | Quantum chemical study on the interaction of arginine with silica surface |
| title_sort | quantum chemical study on the interaction of arginine with silica surface |
| topic | arginine silica surface adsorption cluster approach density functional theory method |
| url | https://cpts.com.ua/index.php/cpts/article/view/605 |
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