The stability of the SARS-COV-2 structure in the presence of variable external heat flux in the vicinity of the water/silver nanofluid: A molecular dynamics simulation

Abstract

Changes in the dynamics and conformation of the SARS-COV-2 structure, which are usually brought on by external heat flux (HF), may have an impact on the structure's stability. For example, increased HF levels may cause the protein to unravel or denaturate, which may lead to a loss of functioning. By examining the impact of exogenous HF on the stability of SARS-COV-2 structure using molecular dynamics simulations, these complex mechanisms may be better understood, and the virus's capacity to adapt to different environments can be enhanced. This work investigated the effect of the varied HF frequency on the stability of the SARS-COV-2 virus in the proximity of a water fluid containing silver nanoparticles using molecular dynamics modelling. The SARS-COV-2 virus and silver-water nanofluid were shown to have the following properties: mean square displacement, diffusion coefficient, and interaction energy (IE) at HFs ranging from 0.01 to 0.1 ps-1. The results showed that the modeled samples' equilibrium phase occurred at 300 K. Furthermore, it was found that the generated nanofluid contained an inactivated copy of the SARS-CoV-2 virus. Numerically, the SARS-COV-2 sample's diffusion coefficient and IE converged to 0.3856 nm2/ps and 3037.83 kcal/mol, respectively. Furthermore, the results of the simulation suggested that setting the HF parameter to 0.01 fs-1 would result in a higher degree of degradation of the SARS-CoV-2 virus. These results are expected to improve the effectiveness of SARS-CoV-2 viral degradation procedures in clinical applications.