Deciphering the kinetic mechanism of spontaneous self-assembly of icosahedral capsids

Hung D. Nguyen, Vijay S. Reddy, Charles L. Brooks

Research output: Contribution to journalArticlepeer-review

162 Scopus citations


Self-assembly of viral proteins into icosahedral capsids is an interesting yet poorly understood phenomenon of which elucidation may aid the exploration of beneficial applications of capsids in materials science and medicine. Using molecular dynamics simulations of coarse-grained models for capsid proteins, we show that the competition between the formation of full capsids and nonidealized structures is strongly dependent upon the protein concentration and temperature, occurring kinetically as a cascade of elementary reactions in which free monomers are added to the growing oligomers on a downhill free-energy landscape. However, the insertion of the final subunits is the rate-limiting, energetically unfavorable step in viral capsid assembly. A phase diagram has been constructed to show the regions where capsids or nonidealized structures are stable at each concentration and temperature. We anticipate that our findings will provide guidance in identifying suitable conditions required for in vitro viral capsid assembly experiments.

Original languageEnglish (US)
Pages (from-to)338-344
Number of pages7
JournalNano letters
Issue number2
StatePublished - Feb 2007
Externally publishedYes


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