The Experimental and Molecular Dynamics Studies of the DNA Radiation Damage and Conformation Behavior on a Zirconium Dioxide Surface

This work is aimed on a complex study o f the DNA immobilization and conformation processes on the zirconium dioxide (ZrO₂) surface. The DNA+ZrO₂. nanoparticles and nano-sized films were investigated with the molecular dynamics (MD) modeling, and experimental spectral and integral methods, including nuclear physics. According to the spectroscopic analysis data, the DNA fragments were best interacted with nanoparticles in a 50% acetic acid medium (0.5 ml o f 1/10 solution o f C₂H₅OH: CH₃COOH + 0.5 ml o f DNA). According to the electron microscopic data, the objects in the volume o f a functional layer represent a two-level system potentially capable o f responding to external electromagnetic influences. 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 o f the DNA with possible charge modifications. The DNA charge modification was introduced in the DNA central region via its two phosphorus atoms, Pa and Рb, and for several set o f MD models for the relaxed DNA structures we have estimated the positional changes o f the distance D[DNA(Pa,Pb) - ZrO₂(O)] between the phosphorus atoms (Pa,Pb) and selected oxygen atoms o f the ZrO₂ surface