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https://elib.bsu.by/handle/123456789/292544
Заглавие документа: | Influence of Structural, Electronic and Spin Properties of ND[NV] - Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations |
Авторы: | Pushkarchuk, A. L. Kuten, S. A. Kilin, S. Ya. Nizovtsev, A. P. Pushkarchuk, V. A. Michels, D. L. Lyakhov, D. Jelezko, F. |
Тема: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика |
Дата публикации: | 2021 |
Издатель: | Minsk : Education and Upbringing |
Библиографическое описание источника: | Nonlinear Phenomena in Complex Systems. - 2021. - Vol. 24, N 4. - P. 348-355 |
Аннотация: | To estimate possible biological activity of conjugates based on nanodiamond with an NV center inside (ND[NV]), with various functional groups located on its surface, their structural, electronic, and spin properties were calculated using the PM6 method. The energy gap between HOMO and LUMO of the complex was used as a main indicator of biological activity. It has been shown that complexes with OH or H groups attached to the (111) surface are most stable in an aqueous medium. Analysis of spin density and HOMO and LUMO localization shows that complexes ND[NV] may be not just an inert carrier of a biologically active drug or means of visualizing drug delivery, but are also directly involved in the formation of the biological activity of the conjugate. |
URI документа: | https://elib.bsu.by/handle/123456789/292544 |
ISSN: | 1561-4085 |
DOI документа: | 10.33581/1561-4085-2021-24-3-348-355 |
Лицензия: | info:eu-repo/semantics/openAccess |
Располагается в коллекциях: | 2021. Volume 24. Number 4 |
Полный текст документа:
Файл | Описание | Размер | Формат | |
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v24no4p348.pdf | 818,93 kB | Adobe PDF | Открыть |
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