Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations

A. L. Pushkarchuk; S. A. Kuten; S. Ya Kilin; A. P. Nizovtsev; V. A. Pushkarchuk; Dominik L. Michels; Dmitry Lyakhov; F. Jelezko

doi:10.33581/1561-4085-2021-24-4-348-355

Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations

A. L. Pushkarchuk, S. A. Kuten, S. Ya Kilin, A. P. Nizovtsev, V. A. Pushkarchuk, Dominik L. Michels, Dmitry Lyakhov, F. Jelezko

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	348-355
Number of pages	8
Journal	Nonlinear Phenomena in Complex Systems
Volume	24
Issue number	4
DOIs	https://doi.org/10.33581/1561-4085-2021-24-4-348-355
State	Published - 2021

Bibliographical note

KAUST Repository Item: Exported on 2022-04-20
Acknowledgements: The work was carried out within the framework of the State Research Programs “Convergence 2025” and “Materials science, new materials and technologies”. All Gaussian 16 package computations were performed using KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes

ASJC Scopus subject areas

Mathematical Physics
Statistical and Nonlinear Physics

Access to Document

10.33581/1561-4085-2021-24-4-348-355

Cite this

Pushkarchuk, A. L., Kuten, S. A., Kilin, S. Y., Nizovtsev, A. P., Pushkarchuk, V. A., Michels, D. L., Lyakhov, D., & Jelezko, F. (2021). Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations. Nonlinear Phenomena in Complex Systems, 24(4), 348-355. https://doi.org/10.33581/1561-4085-2021-24-4-348-355

@article{75baa8ca59dd46438ad3c3a7c1c6750d,

title = "Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations",

abstract = "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.",

author = "Pushkarchuk, {A. L.} and Kuten, {S. A.} and Kilin, {S. Ya} and Nizovtsev, {A. P.} and Pushkarchuk, {V. A.} and Michels, {Dominik L.} and Dmitry Lyakhov and F. Jelezko",

note = "KAUST Repository Item: Exported on 2022-04-20 Acknowledgements: The work was carried out within the framework of the State Research Programs “Convergence 2025” and “Materials science, new materials and technologies”. All Gaussian 16 package computations were performed using KAUST{\textquoteright}s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes",

year = "2021",

doi = "10.33581/1561-4085-2021-24-4-348-355",

language = "English (US)",

volume = "24",

pages = "348--355",

journal = "Nonlinear Phenomena in Complex Systems",

issn = "1817-2458",

publisher = "Education and Upbringing Publishing",

number = "4",

}

Pushkarchuk, AL, Kuten, SA, Kilin, SY, Nizovtsev, AP, Pushkarchuk, VA, Michels, DL , Lyakhov, D & Jelezko, F 2021, 'Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations', Nonlinear Phenomena in Complex Systems, vol. 24, no. 4, pp. 348-355. https://doi.org/10.33581/1561-4085-2021-24-4-348-355

TY - JOUR

T1 - Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations

AU - Pushkarchuk, A. L.

AU - Kuten, S. A.

AU - Kilin, S. Ya

AU - Nizovtsev, A. P.

AU - Pushkarchuk, V. A.

AU - Michels, Dominik L.

AU - Lyakhov, Dmitry

AU - Jelezko, F.

N1 - KAUST Repository Item: Exported on 2022-04-20 Acknowledgements: The work was carried out within the framework of the State Research Programs “Convergence 2025” and “Materials science, new materials and technologies”. All Gaussian 16 package computations were performed using KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/676313

UR - http://www.j-npcs.org/abstracts/vol2021/v24no4/v24no4p348.html

UR - http://www.scopus.com/inward/record.url?scp=85127761114&partnerID=8YFLogxK

U2 - 10.33581/1561-4085-2021-24-4-348-355

DO - 10.33581/1561-4085-2021-24-4-348-355

M3 - Article

SN - 1817-2458

VL - 24

SP - 348

EP - 355

JO - Nonlinear Phenomena in Complex Systems

JF - Nonlinear Phenomena in Complex Systems

IS - 4

ER -

Influence of Structural, Electronic and Spin Properties of ND[NV]-Surface Group Conjugates on Formation of Their Biological Activity: Quantum Chemical Simulations

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this