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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
Computational Particle Mechanics ( IF 3.3 ) Pub Date : 2020-11-17 , DOI: 10.1007/s40571-020-00367-w
Aliakbar Karimipour 1 , Ali Amini 2 , Mohammad Nouri 2 , Annunziata D'Orazio 3 , Roozbeh Sabetvand 4 , Maboud Hekmatifar 5 , Azam Marjani 6, 7 , Quang-Vu Bach 8
Affiliation  

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 Å. 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.



中文翻译:

用 C、N、O 和 S 原子模拟冠状病毒的分子动力学性能实现 dreiding 力场:与金属 Fe、Al 和钢接触的药物递送原子相互作用

冠状病毒会导致一些疾病,包括感冒、COVID-19、MERS 和 SARS。这种病毒可以通过与人类之间的不同原子基质接触而传播。所以,这个原子在医疗案例中是必不可少的。在这项工作中,我们用平衡分子动力学方法描述了这种病毒与各种金属基质(如铁、铝和钢)接触的原子方式。为此,我们报告了冠状病毒的温度、总能量、结构的距离和角度、互能和体积变化等物理特性。在这种方法中,冠状病毒是由 O、C、S 和 N 原子精确模拟的,并实现了可怕的力场。我们的模拟表明,病毒与钢基质的相互作用导致病毒从表面最大程度地去除。1纳秒后,这两个结构之间的原子距离从 45 增加到 75 Å。此外,与钢基体相互作用后,冠状病毒的体积增加了 14.62%。这种原子方式表明冠状病毒会随着钢表面的去除和破坏,这种金属结构可能是一种很有前途的医疗应用材料。

更新日期:2020-11-18
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