Details of charge distribution in stable viral capsid

Elvira Tarasova, Vladimir Farafonov, Makoto Taiji, Dmitry Nerukh

Research output: Contribution to journalArticle

Abstract

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.
Original languageEnglish
Pages (from-to)585-591
JournalJournal of Molecular Liquids
Volume265
Early online date6 Jun 2018
DOIs
Publication statusPublished - 1 Sep 2018

Fingerprint

Charge distribution
charge distribution
ion distribution
Ions
ions
chlorides
Chlorides
cracks
simulation
electrostatics
molecular dynamics
Molecular dynamics
Electrostatics
Cracks
Computer simulation

Bibliographical note

© 2018, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Cite this

Tarasova, Elvira ; Farafonov, Vladimir ; Taiji, Makoto ; Nerukh, Dmitry. / Details of charge distribution in stable viral capsid. In: Journal of Molecular Liquids. 2018 ; Vol. 265. pp. 585-591.
@article{4aefde4e0449473abc9115486f42e03f,
title = "Details of charge distribution in stable viral capsid",
abstract = "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.",
author = "Elvira Tarasova and Vladimir Farafonov and Makoto Taiji and Dmitry Nerukh",
note = "{\circledC} 2018, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International",
year = "2018",
month = "9",
day = "1",
doi = "10.1016/j.molliq.2018.06.019",
language = "English",
volume = "265",
pages = "585--591",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",

}

Details of charge distribution in stable viral capsid. / Tarasova, Elvira; Farafonov, Vladimir; Taiji, Makoto; Nerukh, Dmitry.

In: Journal of Molecular Liquids, Vol. 265, 01.09.2018, p. 585-591.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Details of charge distribution in stable viral capsid

AU - Tarasova, Elvira

AU - Farafonov, Vladimir

AU - Taiji, Makoto

AU - Nerukh, Dmitry

N1 - © 2018, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

PY - 2018/9/1

Y1 - 2018/9/1

N2 - 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.

AB - 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.

UR - http://linkinghub.elsevier.com/retrieve/pii/S0167732218314764

U2 - 10.1016/j.molliq.2018.06.019

DO - 10.1016/j.molliq.2018.06.019

M3 - Article

VL - 265

SP - 585

EP - 591

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

ER -