Akademik Veri Yönetim Sistemi
South African Journal of Chemical Engineering, cilt.57, 2026 (ESCI, Scopus)
The objective of this research was to investigate the effects of external electric fields and heat flux on the structural stability of the SARS-CoV-2 main protease (Mpro) in the vicinity of a water/silver nanofluid using molecular dynamics (MD) simulation. The study focused on key dynamical and energetic parameters, including mean-squared displacement, diffusion coefficient, and interaction energy, to evaluate the response of the protease–nanofluid system under different external conditions. The results indicated that the applied electric field strongly affected the protease's dynamical behavior and structural destabilization. Numerically, as the electric field amplitude increased from 0.1 to 0.5 V/Å, the diffusion coefficient and interaction energy increased from 0.65 Ų/ps and -1888.19 kcal/mol to 6.446 Ų/ps and 5650.44 kcal/mol, respectively. In addition, the MD results showed that external heat flux also played a significant role in modulating biomolecular stability. By increasing the heat flux from 1 to 2 W/m², atomic fluctuations within the protease structure increased, thereby enhancing structural destabilization. Under these conditions, the diffusion coefficient increased from 0.885 to 1.044 nm²/ns. Overall, the findings demonstrate that both electric field and heat flux can significantly alter the mobility, interaction behavior, and stability of the SARS-CoV-2 main protease in a water/silver nanofluid environment. These results provide molecular-level insights into how viral protein structures respond to external physical stimuli and may inform the future design of antiviral nanofluid-based systems.