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Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

Author

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  • Juan R. Perilla

    (University of Illinois at Urbana-Champaign
    University of Delaware)

  • Klaus Schulten

    (University of Illinois at Urbana-Champaign)

Abstract

Human immunodeficiency virus type 1 (HIV-1) infection is highly dependent on its capsid. The capsid is a large container, made of ∼1,300 proteins with altogether 4 million atoms. Although the capsid proteins are all identical, they nevertheless arrange themselves into a largely asymmetric structure made of hexamers and pentamers. The large number of degrees of freedom and lack of symmetry pose a challenge to studying the chemical details of the HIV capsid. Simulations of over 64 million atoms for over 1 μs allow us to conduct a comprehensive study of the chemical–physical properties of an empty HIV-1 capsid, including its electrostatics, vibrational and acoustic properties, and the effects of solvent (ions and water) on the capsid. The simulations reveal critical details about the capsid with implications to biological function.

Suggested Citation

  • Juan R. Perilla & Klaus Schulten, 2017. "Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations," Nature Communications, Nature, vol. 8(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms15959
    DOI: 10.1038/ncomms15959
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    Cited by:

    1. Alexander J. Bryer & Juan S. Rey & Juan R. Perilla, 2023. "Performance efficient macromolecular mechanics via sub-nanometer shape based coarse graining," Nature Communications, Nature, vol. 14(1), pages 1-19, December.

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