SIRAH-CoV2 initiative: Main Protease (PDB id:6LU7)

This dataset contains the trajectory of a 15 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Main protease in its APO form (PDB id: 6LU7, 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 6LU7_SIRAHcg_rawdata1.tar,  6LU7_SIRAHcg_rawdata2.tar, and 6LU7_SIRAHcg_rawdata3.tar, 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 6LU7_SIRAHcg_15us_prot.tar contains only the protein coordinates, while 6LU7_SIRAHcg_15us_prot_skip10ns.tar contains one frame every 10ns.

To take a quick look at the trajectory:

1- Untar the file 6LU7_SIRAHcg_15us_prot_skip10ns.tar

2- Open the trajectory on VMD using the command line:

vmd 6LU7_SIRAHcg_prot.prmtop 6LU7_SIRAHcg_prot.ncrst 6LU7_SIRAHcg_prot_15us_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 Sergio Pantano ([e-mail]).