Investigating the effect of variable electric-field amplitude and frequency on the interaction of water/silver nanofluid with the SARS-CoV-2 main protease: a molecular dynamics study
Results in Engineering, cilt.32, 2026 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 32
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.rineng.2026.111662
- Dergi Adı: Results in Engineering
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Anahtar Kelimeler: External electric field, Infectious Disease, Molecular dynamics simulation, Nanofluid, SARS-CoV-2 Virus
- İstanbul Gelişim Üniversitesi Adresli: Evet
Özet
This study investigated the effect of external electric fields on the interactions between water/silver nanofluids and the SARS-CoV-2 main protease using molecular dynamics simulations. The primary objective was to evaluate how variations in electric-field strength and frequency influenced the mobility of nanofluid particles and the structural stability of viral protease at the atomic scale. Following system equilibration at physiological temperature, electric fields with amplitudes ranging from 0.1 to 0.5 V/Å and frequency parameters ranging from 0.01 to 0.04 fs⁻¹ were applied. The results demonstrate that increasing the electric-field amplitude significantly enhanced nanofluid mobility within the protease environment, as reflected by an increase in the diffusion coefficient from 75.19 to 235.25 nm²/ns and a change in the interaction energy from −312.32 to −122.80 kcal/mol. These changes indicated stronger field-induced perturbations and modified protein–nanofluid interactions. In contrast, increasing the electric-field frequency at a fixed amplitude of 0.4 V/Å decreased the diffusion coefficient from 141.19 to 68.94 nm²/ns and changed the interaction energy from −83.14 to −259.35 kcal/mol, indicating reduced atomic mobility and enhanced interaction stability. Overall, the findings reveal that higher electric-field amplitudes intensified nanofluid transport and promoted structural perturbations of SARS-CoV-2 main protease, whereas higher frequencies partially suppressed these effects. These results provide atomistic insight into the coupled influence of electric fields and nanofluids on viral protein behavior and may contribute to the development of electrically assisted nanomaterial-based antiviral technologies.