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34181

Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface

Article

Last updated: 22 Jan 2023

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-

Tags

Inorganic chemistry

Abstract

This work is aimed on a complex study of the DNA immobilization and conformation processes on the zirconium dioxide (ZrO2) surface. The DNA+ZrO2 nanoparticles and nanosized films were investigated with the molecular dynamics (MD) modeling, experimental spectral and integral methods, including nuclear physics. Using the MD hybrid classical and quantum chemistry potentials, for the DNA solvated with water the DNA+ZrO2 surface interactions were simulated We have generated series MD models, thereby simulating a different scenario of the DNA with possible charge modifications. The DNA charge modification were introduced in the DNA central region via its two phosphorus atoms, Pa and Pb, and for several set of MD models for the relaxed DNA structures we have estimated the positional changes of the distance D[DNA(Pa,Pb) - ZrO2(O)] between the phosphorus atoms (Pa,Pb) and selected oxygen atoms of the ZrO2 surface. The work is aimed to the development of functional heterojunctions such as a biological molecule - wide-gap dielectric. These heterojunctions are intended for useing in the field of molecular electronics, in particular, for the creation of biochips, memory arrays and computer architectures of the future.

DOI

10.21608/ejchem.2019.12981.1811

Keywords

DNA radiation, DNA conformation and immobilization on the surface, zirconium dioxide, modular dynamics modeling

Authors

First Name

Dilshod

Last Name

Nematov

MiddleName

-

Affiliation

Tajik Technical University named after M.S. Osimi, 724000, Dushanbe, Republic of Tajikistan

Email

dilnem@mail.ru

City

-

Orcid

0000-0001-6987-584X

First Name

Amondullo

Last Name

Burhonzoda

MiddleName

-

Affiliation

Tajik Technical University named after M.S. Osimi, 724000, Dushanbe, Republic of Tajikistan

Email

-

City

-

Orcid

-

First Name

Mirzoaziz

Last Name

Khusenov

MiddleName

-

Affiliation

Tajik Technical University named after M.S. Osimi, 724000, Dushanbe, Republic of Tajikistan

Email

-

City

-

Orcid

-

First Name

Kholmirzo

Last Name

Kholmurodov

MiddleName

-

Affiliation

Joint Institute for Nuclear Research,141980, Dubna, Moscow Region, Russian Federation, Dubna State University, 141980, Dubna, Moscow Region, Russian Federation

Email

mirzo@jinr.ru

City

-

Orcid

-

First Name

Aleksandr

Last Name

Doroshkevych

MiddleName

-

Affiliation

Joint Institute for Nuclear Research,141980, Dubna, Moscow Region, Russian Federation

Email

-

City

-

Orcid

-

First Name

Nelly

Last Name

Doroshkevych

MiddleName

-

Affiliation

Joint Institute for Nuclear Research,141980, Dubna, Moscow Region, Russian Federation

Email

-

City

-

Orcid

-

First Name

Tatyana.

Last Name

Zelenyak

MiddleName

-

Affiliation

Dubna State University, 141980, Dubna, Moscow Region, Russian Federation

Email

-

City

-

Orcid

-

First Name

Subrata

Last Name

Majumder

MiddleName

-

Affiliation

National Institute of Technology, N.I.T., Patna: 800 005, India

Email

-

City

-

Orcid

-

First Name

Ahmed

Last Name

Refaat

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt

Email

ahmed_refaat21@yahoo.com

City

-

Orcid

0000-0002-2369-9315

First Name

Medhat

Last Name

Ibrahim

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt

Email

medahmed6@yahoo.com

City

-

Orcid

0000-0002-9698-0837

Volume

62

Article Issue

The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019

Related Issue

5620

Issue Date

2019-07-01

Receive Date

2019-02-28

Publish Date

2019-07-01

Page Start

149

Page End

161

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 62_Issue The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019_Pages 149-161.pdf

PDF . 3.5MB

Link

https://ejchem.journals.ekb.eg/article_34181.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=34181

Order

15

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023