Theoretical studies of viral capsid proteins

Recent results in structural biology and increases in computer power have p rompted initial theoretical studies on capsids of nonenveloped icosahedral viruses. The macromolecular assembly of 60 to 180 protein copies into a pro tein shell results in a structure of considerable size for molecular dynami cs simulations. Nonetheless, progress has been made in examining these caps id assemblies from molecular dynamics calculations and kinetic models. The goals of these studies are to understand capsid function and structural pro perties, including quarternary structural stability, effects of antiviral c ompounds that bind the capsid and the self-assembly process. The insight th at can be gained from the detailed information provided by simulations is d emonstrated in studies of human rhinovirus; an entropic basis for the antiv iral activity of hydrophobic compounds, predicted from calculated compressi bility values, has been corroborated by experimental measurements on poliov irus.