Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly.

ABSTRACT: In this work, we assess a previously advanced hypothesis that predicts the existence of ion channels in the capsid of small and non-enveloped icosahedral viruses. With this purpose we examine Triatoma Virus (TrV) as a case study. This virus has a stable capsid under highly acidic conditions but disassembles and releases the genome in alkaline environments. Our calculations range from a subtle sub-atomic proton interchange to the dismantling of a large-scale system representing several million of atoms. Our results provide structure-based explanations for the three roles played by the capsid to enable genome release. First, we observe, for the first time, the formation of a hydrophobic gate in the cavity along the five-fold axis of the wild-type virus capsid, which can be disrupted by an io

SUBMITTER: Viso JF 

PROVIDER: S-EPMC5919690 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature