Molecular dynamics study of T = 3 capsid assembly

D. C. Rapaport

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T = 3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to account for the effect of quasi-equivalence. Bond formation between particles is reversible and an explicit atomistic solvent is included. Under suitable conditions the simulations are able to produce complete shells, with the majority of unused particles remaining as monomers, and practically no other clusters. There are also no incorrectly assembled clusters. The simulations reveal details of intermediate structures along the growth pathway, information that is relevant for interpreting experiment.

Original languageEnglish
Pages (from-to)147-162
Number of pages16
JournalJournal of Biological Physics
Volume44
Issue number2
DOIs
StatePublished - 1 Jun 2018

Bibliographical note

Publisher Copyright:
© 2018, Springer Science+Business Media B.V., part of Springer Nature.

Keywords

  • Capsid
  • Self-assembly
  • Simulation
  • Virus

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