MOLECULAR DYNAMICS OF NANOSCALE PHENOMENA: COMPUTER DESIGN FOR NEW DRUGS AND MATERIALS

In this work 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 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, P-a and P-b, and for several set of MD models for the relaxed DNA structures we have estimated the positional changes of the distance D[DNA(P-a,P-b) - ZrO2(O)] between the phosphorus atoms (P-a,P-b) and selected oxygen atoms of the ZrO2 surface. The work is aimed to the development of functional hetero-junctions such as a biological molecule - wide-gap dielectric. These hetero-junctions are intended for using in the field of molecular electronics, in particular, for the creation of biochips, memory arrays and computer architectures of the future.