Molecular dynamics study of the role of ions in maintaining virus capsid stability

Elvira Tarasova, Vladimir Farafonov, Dmitry Nerukh
Molecular Dynamics simulation results of modelling an entire capsid of the PCV2 virus in explicit water are presented. Particular attention has been given to the distribution of ions inside the capsid. Because the internal surface of the capsid is positively charged, the correct distribution of chloride ions is important. It is demonstrated that this distribution is ultimately connected to the stability of the capsid.
doi:10.11436/mssj.21.50 fatcat:gn7jkwh67fer7f63mjznyflqje