Dataset Open Access
This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 ADP ribose phosphatase of NSP3 from SARS CoV-2 in its APO form (PDB id: 6W02, Bioassembly 1). Simulations have been performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020.
The files 6W02_SIRAHcg_rawdata.tar contains all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using SirahTools can be found at www.sirahff.com.
Additionally, the file 6W02_SIRAHcg_10us_prot.tar contains only the protein coordinates, while 6W02_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns.
To take a quick look at the trajectory:
1- Untar the file 6W02_SIRAHcg_10us_prot_skip10ns.tar
2- Open the trajectory on VMD using the command line:
vmd6W02_SIRAHcg_prot.prmtop 6W02_SIRAHcg_prot_10us_skip10ns.ncrst 6W02_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl
Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc.
This dataset is part of the SIRAH-CoV2 initiative.
For further details, please contact Exequiel Barrera (email@example.com) or Sergio Pantano (firstname.lastname@example.org).
Machado & Pantano Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)
Machado & Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)
Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)