While viruses can pose potential threats to various life forms, the formation of a viral structure stands as a remarkable example of natural engineering. Basic virus particles consist primarily of two components: nucleic acid and a protective protein shell known as a capsid . These capsids are constructed from tens to thousands of protein subunits referred to as capsid proteins. Remarkably, these protein subunits spontaneously assemble into well-ordered and reproducible capsids, even within the confines of crowded cellular environments. In our current research, we seek to comprehend how interactions among these capsid subunits determine the pathways and resulting structures of their assembly, employing all atom and coarse-grained molecular simulations. The insights garnered from these simulations will contribute to the development of enhanced models of viral behavior. This, in turn, can be applied to refine the assembly of engineered capsid structures, which hold potential applications as targeted delivery vehicles for pharmaceuticals or in the design of novel vaccines.