SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)
10.13139/OLCF/1657844Protein-only trajectories of the lowest-temperature window (310K) extracted from temperature replica-exchange molecular dynamics simulations of 23 different SARS CoV-2 systems, including S Protein ACE2-receptor binding-domain, MPro, PLPro, NSP3 ADRP (X-domain/macrodomain/phosphatase), NSP15 (endoribonuclease), NSP9, NSP10, NSP16, and N-protein N-terminus. Systems were prepared with charmm-gui and simulated using the GROMACS simulation software suite. Trajectories are provided in compressed dcd format with accompanying coordinate/topology files in pdb and psf formats. This data supplements the data release, DOI: 10.13139/OLCF/1650650 ('SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)')
Published: 2021-01-20 15:36:02 Download DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | BIF128 |
Dataset Type | AS Animations/Simulations |
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Software Needed | GROMACS (version 2020.1 or greater); VMD |
Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States);University of Tennessee, Knoxville, Knoxville, TN (United States) |
Sponsoring Organizations | Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21) |
DOE Contract | DE-AC05-00OR22725 |
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Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/OLCF/1657844 is provided by the U.S. Department of Energy, project BIF128 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.