All-atom simulation of PCV2 virus capsid using molecular dynamics in explicit water

  • Dmitry Nerukh (Creator)
  • Elvira Tarasova (Creator)
  • Vladimir Farafonov (Creator)
  • Reza Khayat (Creator)
  • Makoto Taiji (Creator)
  • Noriaki Okimoto (Creator)
  • Teruhisa Komatsu (Creator)

Dataset

Description

This dataset is the results of Molecular Dynamics simulations of an empty PCV2 virus capsid. It includes eight structures and 10 ns trajectories of MD simulations: four datasets are for capsid without N-termini and four datasets - with N-termini. Each simulation has been performed in two different forcefields (Amber and Gromos) and with different number of ions (correct number and low number of ions). GROMACS packages was used for all simulations.
Date made available23 Nov 2016
PublisherAston Data Explorer
Date of data production1 Dec 2014 - 20 Nov 2016

Research Output

All-atom molecular dynamics simulations of entire virus capsid reveal the role of ion distribution in capsid’s stability

Tarasova, E., Farafonov, V., Khayat, R., Okimoto, N., Komatsu, T., Taiji, M. & Nerukh, D., 27 Jan 2017, In : Journal of Physical Chemistry Letters. 8, 4, p. 779-784 5 p.

Research output: Contribution to journalLetter

Open Access
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  • Cite this

    Nerukh, D. (Creator), Tarasova, E. (Creator), Farafonov, V. (Creator), Khayat, R. (Creator), Taiji, M. (Creator), Okimoto, N. (Creator), Komatsu, T. (Creator) (23 Nov 2016). All-atom simulation of PCV2 virus capsid using molecular dynamics in explicit water. Aston Data Explorer. 10.17036/6e8e1a26-aa8d-4cfc-aed1-551b081cd391