SIRAH-CoV2 initiative: NSP15 Endonuclease (PDB id:6W01)

This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Endopeptidase NSP15 in its APO form (PDB id: 6W01, 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 contain 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 6W01_SIRAHcg_10us_prot.tar contain only the protein coordinates, while 6W01_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. This dataset is part of the SIRAH-CoV2 initiative. For further details, please contact Exequiel Barrera ([e-mail]) or Sergio Pantano ([e-mail]).