SARS-CoV2 Protein-Ligand Simulation Dataset [electronic resource] : Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)

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Ngôn ngữ: eng

Ký hiệu phân loại: 576.8 Evolution

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Advanced Scientific Computing Research ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2021

Mô tả vật lý: VMD : , digital, PDF file.

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ID: 261725

Protein-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)")
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