Virus Capsid Dissolution Studied by Microsecond Molecular Dynamics Simulations
2012 (English)In: PloS Computational Biology, ISSN 1553-734X, E-ISSN 1553-7358, Vol. 8, no 5, e1002502- p.Article in journal (Refereed) Published
Dissolution of many plant viruses is thought to start with swelling of the capsid caused by calcium removal following infection, but no high-resolution structures of swollen capsids exist. Here we have used microsecond all-atom molecular simulations to describe the dynamics of the capsid of satellite tobacco necrosis virus with and without the 92 structural calcium ions. The capsid expanded 2.5% upon removal of the calcium, in good agreement with experimental estimates. The water permeability of the native capsid was similar to that of a phospholipid membrane, but the permeability increased 10-fold after removing the calcium, predominantly between the 2-fold and 3-fold related subunits. The two calcium binding sites close to the icosahedral 3-fold symmetry axis were pivotal in the expansion and capsid-opening process, while the binding site on the 5-fold axis changed little structurally. These findings suggest that the dissociation of the capsid is initiated at the 3-fold axis.
Place, publisher, year, edition, pages
2012. Vol. 8, no 5, e1002502- p.
Biophysics Structural Biology
IdentifiersURN: urn:nbn:se:uu:diva-171701DOI: 10.1371/journal.pcbi.1002502ISI: 000305964600012OAI: oai:DiVA.org:uu-171701DiVA: diva2:512039