SIRAH-CoV2 initiative: nsp7-nsp8 complex (PDB id:6YHU)
DOI10.5281/zenodo.3803620Zenodo3803620MaRDI QIDQ6704831
Dataset published at Zenodo repository.
Martín Soñora, Exequiel Barrera, Matías MacHado, Pablo Garay, Sergio Pantano, Florencia Klein
Publication date: 6 May 2020
Copyright license: Creative Commons Attribution 4.0 International
This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 nsp7-nsp8 complex (PDB id: 6YHU, 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 inMachado et al. JCTC 2019, adding 150 mM NaCl according toMachado Pantano JCTC 2020. The file6YHU_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 analyzingCG trajectories usingSirahToolscan be found at www.sirahff.com. Additionally, thefile6YHU_SIRAHcg_10us_prot.tarcontains only the protein coordinates, while6YHU_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. To take a quick look at the trajectory: 1- Untarthe file6YHU_SIRAHcg_10us_prot_skip10ns.tar 2- Open the trajectory on VMD using the command line: vmd 6yhu_SIRAHcg_prot.prmtop 6yhu_SIRAHcg_prot.ncrst 6yhu_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl Note that you can use normal VMD drawing methods as vdw, licorice, etc.,and coloring byrestype, element, name, etc. This dataset is part of the SIRAH-CoV2initiative. For further details, please contact Martn Soora (msonora@pasteur.edu.uy) Sergio Pantano (spantano@pasteur.edu.uy).
This page was built for dataset: SIRAH-CoV2 initiative: nsp7-nsp8 complex (PDB id:6YHU)
