Introduction to Computational Studies in Virus Detection

Viruses are microscopic organisms that can only replicate by attaching to and entering host cells. Viral infections are responsible for numerous human diseases and pose significant global health risks, with an estimated six million deaths annually due to viral infections. However, comprehensive information regarding viral access and function is not readily available from a single source or platform. At present, detection methods, such as measuring nucleic acids and immunoassays, are costly and need time and technical expertise. Recent advancements in molecular biology and computational approaches have led to an overwhelming amount of genomic and experimental data. This chapter aims to explain the simulation and computational methods, such as molecular docking, molecular dynamics (MD) simulation, density functional theory (DFT), and quantum mechanics/molecular mechanics (QM/MM) used in virus detection, highlighting their unique properties and applications and referencing studies that have employed these approaches.