Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Doroshkevych, A., Doroshkevych, N., Zelenyak, T., Majumder, S., Refaat, A., Ibrahim, M. (2019). Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface. EKB Journal Management System, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), 149-161. doi: 10.21608/ejchem.2019.12981.1811
Dilshod Nematov; Amondullo Burhonzoda; Mirzoaziz Khusenov; Kholmirzo Kholmurodov; Aleksandr Doroshkevych; Nelly Doroshkevych; Tatyana. Zelenyak; Subrata Majumder; Ahmed Refaat; Medhat Ibrahim. "Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface". EKB Journal Management System, 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, 2019, 149-161. doi: 10.21608/ejchem.2019.12981.1811
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Doroshkevych, A., Doroshkevych, N., Zelenyak, T., Majumder, S., Refaat, A., Ibrahim, M. (2019). 'Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface', EKB Journal Management System, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), pp. 149-161. doi: 10.21608/ejchem.2019.12981.1811
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Doroshkevych, A., Doroshkevych, N., Zelenyak, T., Majumder, S., Refaat, A., Ibrahim, M. Molecular Dynamics Simulations of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface. EKB Journal Management System, 2019; 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019): 149-161. doi: 10.21608/ejchem.2019.12981.1811

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

Egyptian Journal of Chemistry
Article 15, Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, July 2019, Page 149-161  XML PDF (3.34 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2019.12981.1811
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Authors
Dilshod Nematov email orcid 1; Amondullo Burhonzoda1; Mirzoaziz Khusenov1; Kholmirzo Kholmurodov2, 3; Aleksandr Doroshkevych2; Nelly Doroshkevych2; Tatyana. Zelenyak3; Subrata Majumder4; Ahmed Refaatorcid 5; Medhat Ibrahimorcid 5
1Tajik Technical University named after M.S. Osimi, 724000, Dushanbe, Republic of Tajikistan
2Joint Institute for Nuclear Research,141980, Dubna, Moscow Region, Russian Federation
3Dubna State University, 141980, Dubna, Moscow Region, Russian Federation
4National Institute of Technology, N.I.T., Patna: 800 005, India
5Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
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.
Keywords
DNA radiation; DNA conformation and immobilization on the surface, zirconium dioxide; modular dynamics modeling
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