Coarse-grained simulation reveals key features of HIV-1 capsid self-assembly

Nat Commun. 2016 May 13;7:11568. doi: 10.1038/ncomms11568.


The maturation of HIV-1 viral particles is essential for viral infectivity. During maturation, many copies of the capsid protein (CA) self-assemble into a capsid shell to enclose the viral RNA. The mechanistic details of the initiation and early stages of capsid assembly remain to be delineated. We present coarse-grained simulations of capsid assembly under various conditions, considering not only capsid lattice self-assembly but also the potential disassembly of capsid upon delivery to the cytoplasm of a target cell. The effects of CA concentration, molecular crowding, and the conformational variability of CA are described, with results indicating that capsid nucleation and growth is a multi-stage process requiring well-defined metastable intermediates. Generation of the mature capsid lattice is sensitive to local conditions, with relatively subtle changes in CA concentration and molecular crowding influencing self-assembly and the ensemble of structural morphologies.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Capsid / metabolism*
  • Capsid Proteins / genetics
  • Capsid Proteins / metabolism*
  • HIV-1 / physiology*
  • Molecular Dynamics Simulation*
  • Protein Multimerization / physiology
  • RNA, Viral / metabolism
  • Virus Assembly / physiology*


  • Capsid Proteins
  • RNA, Viral