Molecular dynamics performance for coronavirus simulation by C, N, O, and S atoms implementation dreiding force field: drug delivery atomic interaction in contact with metallic Fe, Al, and steel

A Karimipour and A Amini and M Nouri and A D'Orazio and R Sabetvand and M Hekmatifar and A Marjani and QV Bach, COMPUTATIONAL PARTICLE MECHANICS, 8, 737-749 (2021).

DOI: 10.1007/s40571-020-00367-w

Coronavirus causes some illnesses to include cold, COVID-19, MERS, and SARS. This virus can be transmitted through contact with different atomic matrix between humans. So, this atomic is essential in medical cases. In this work, we describe the atomic manner of this virus in contact with various metallic matrix such as Fe, Al, and steel with equilibrium molecular dynamic method. For this purpose, we reported physical properties such as temperature, total energy, distance and angle of structures, mutual energy, and volume variation of coronavirus. In this approach, coronavirus is precisely simulated by O, C, S, and N atoms and they are implemented dreiding force field. Our simulation shows that virus interaction with steel matrix causes the maximum removing of the virus from the surfaces. After 1 ns, the atomic distance between these two structures increases from 45 to 75 angstrom. Furthermore, the volume of coronavirus 14.62% increases after interaction with steel matrix. This atomic manner shows that coronavirus removes and destroyed with steel surface, and this metallic structure can be a promising material for use in medical applications.

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