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


Creators: Nerukh, Dmitry, Tarasova, Elvira, Farafonov, Vladimir, Khayat, Reza, Taiji, Makoto, Okimoto, Noriaki and Komatsu, Teruhisa
Divisions: College of Engineering and Physical Sciences > School of Informatics and Digital Engineering > Mathematics
Data Publisher: Aston University
Date Made Available: 23 November 2016
Collection period:
1 December 201420 November 2016
Data Collection and Processing Methods: 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.
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