Supramolecular self-assembly: Molecular dynamics modeling of polyhedral shell formation

D. C. Rapaport, J. E. Johnson, J. Skolnick

Research output: Contribution to journalConference articlepeer-review

85 Scopus citations


The self-assembly of polyhedral virus shells (capsids) provides a fascinating example of the complex processes that occur in the simplest of organisms. Little is known about the assembly mechanism, but the fact that different viruses adopt similar structures hints at common design principles and suggests that simplified models ought to be helpful in understanding the assembly process. In order to establish the viability of this approach we have carded out exploratory MD simulations that demonstrate the self-assembly of pentakisdodecahedral (60-faced) shells.

Original languageEnglish
Pages (from-to)231-235
Number of pages5
JournalComputer Physics Communications
StatePublished - Sep 1999
EventProceedings of the 1998 Europhysics Conference on Computational Physics (CCP 1998) - Granada, Spain
Duration: 2 Sep 19985 Sep 1998

Bibliographical note

Funding Information:
This work was partly supported by an equipment grant from the Israel Science Foundation and by NIH grant no. RR12225.


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