Details of charge distribution in stable viral capsid


We present the results of Molecular Dynamics simulations of a viral capsid with the aim to analyse ion distribution on the capsid's surface that defines its stability. Two systems were modelled, a stable capsid with neutralising number of ions and an unstable capsid with low number of ions. For the ion distribution analysis the capsid's structure was identical and fixed in both simulations. It was then released for the stability analysis. The ion distribution demonstrated two types of the local regions on the inner surface of the capsid's wall: highly occupied with chloride ions in both systems despite a largely uniform electrostatic potential everywhere on the surface, and the regions that loose almost all chloride ions in the unstable capsid. The latter regions are located close to the cracks that are formed when the capsid is destabilised and thus could initiate the collapse of the capsid.

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Divisions: College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Additional Information: © 2018, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
Publication ISSN: 1873-3166
Last Modified: 01 Apr 2024 07:25
Date Deposited: 12 Jun 2018 15:40
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Related URLs: http://linkingh ... 167732218314764 (Publisher URL)
PURE Output Type: Article
Published Date: 2018-09-01
Published Online Date: 2018-06-06
Accepted Date: 2018-06-05
Authors: Tarasova, Elvira
Farafonov, Vladimir
Taiji, Makoto
Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)

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