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

• 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.
• Bộ sưu tập: Metadata
• ID: 261725
• Chủ đề: 1. 59 basic biological sciences; 2. 60 applied life sciences; 3. 99 general and miscellaneous; 4. Sars cov-2 coronavirus, protein, simulation, gromacs, molecular dynamics, t-remd, covid-19

Tóm tắt

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)")