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)



    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

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