All-atom molecular dynamics simulations of entire virus capsid reveal the role of ion distribution in capsid’s stability

Elvira Tarasova, Vladimir Farafonov, Reza Khayat, Noriaki Okimoto, Teruhisa Komatsu, Makoto Taiji, Dmitry Nerukh*

*Corresponding author for this work

    Research output: Contribution to journalLetter, comment/opinion or interviewpeer-review


    Present experimental methods do not have sufficient resolution to investigate all processes in virus particles at atomistic details. We report the results of molecular dynamics simulations and analyze the connection between the number of ions inside an empty capsid of PCV2 virus and its stability. We compare the crystallographic structures of the capsids with unresolved N-termini and without them in realistic conditions (room temperature and aqueous solution) and show that the structure is preserved. We find that the chloride ions play a key role in the stability of the capsid. A low number of chloride ions results in loss of the native icosahedral symmetry, while an optimal number of chloride ions create a neutralizing layer next to the positively charged inner surface of the capsid. Understanding the dependence of the capsid stability on the distribution of the ions will help clarify the details of the viral life cycle that is ultimately connected to the role of packaged viral genome inside the capsid.
    Original languageEnglish
    Pages (from-to)779-784
    Number of pages5
    JournalJournal of Physical Chemistry Letters
    Issue number4
    Early online date1 Feb 2017
    Publication statusPublished - 16 Feb 2017

    Bibliographical note

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in J. Phys. Chem. Lett., copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see

    Funding: Royal Society of Chemistry (Researcher Mobility Fellowship, 550074);
    Great Britain Sasakawa Foundation (4679); 5 top 100 Russian Academic Excellence Project at the Immanuel Kant Baltic Federal University; NIH National Institute of General Medical Sciences and National Institute of Allergy and Infectious Diseases (5SC1AI114843); National Institute on Minority Health and Health Disparities (5G12MD007603-30); and UK High-End Computing Consortium for Biomolecular Simulation (grant number EP/L000253/1).

    he supporting data of this study are stored at the University of Aston. Details of how to request access to these data are provided in the documentation available from the University of Aston research data repository at


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