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Background and Objective Atomic interaction between main protein of Human Prostate Cancer (PHPC) and Fe/C720 Buckyballs-Statin is important for medical science. For the first time, we use Molecular dynamics (MD) approach based on Newton's formalism to describe the destruction of HPC via Fe/C720 Buckyballs-Statin with atomic accuracy. Methods In this work, the atomic interaction of PHPC and Fe/C720 Buckyballs-Statin introduced via equilibrium molecular dynamics approach. In this method, each PHPC and Fe/C720 Buckyballs-Statin is defined by C, H, Cl, N, O, P, S, and Fe elements and contrived by Universal Force Field (UFF) and DREIDING force-field to introduce their time evolution. Results The results of our studies regarding the dynamical behavior of these atom-base compounds have been reported by calculating the Potential energy, center of mass (COM) position, diffusion ratio and volume of defined systems. The estimated values for these quantities show the attraction force between Buckyball-based structure and protein sample, which COM distance of these samples changes from 10.27. Å to 2.96. Å after 10 ns. Physically, this interactions causing the destruction of the PHPC. Numerically, the volume of this protein enlarged from 665276 Å3 to 737143 Å3 by MD time passing. This finding reported for the first time which can be considered by the pharmaceutical industry. Conclusion Volume of the PHPC increases by Fe/C720 Buckyballs-Statin diffusion into this compound. By enlarging this quantity (diffusion coefficient), the atomic stability of PHPC decreases and protein destruction procedure fulfilled.

In this computational research, the atomic behavior of Pb-based buckyballs (such as Pb500, Pb540, and Pb720) for uranium-based compounds (such as O0.12U0.88, O2.34U, and F6Na2U) radiation protection introduced using Molecular Dynamics (MD) approach for nuclear applications. The outputs of this computational simulation approach is reported by kinetic energy, atomic volume, interaction force and interaction energy of defined samples. Computationally, uranium-based compounds modeled by Universal Force Field (UFF) and Embedded Atom Model (EAM) used for Pb-based structure. Simulation results shows the potential energy of simulated structures reached to a negative value after 5 ns. This calculation indicated the atomic stability of modeled nanostructures at T = 300 K and P = 1 bar as initial condition (standard condition). Furthermore, simulation results shows the Pb500, Pb540, and Pb720 buckyballs have appropriate performance for radiation protect procedures. Numerically, by using (mixing) these buckyballs, the kinetic energy of detector ion (He ion) converged to 0.42 eV. Also interaction energy/force between uranium-based compound and Pb-based structures decreases to 1.36eV / 1.61eV/Å value.