SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)
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https://www.osti.gov/servlets/purl/1657844/
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资源简介：
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)")
从23种不同的严重急性呼吸综合征冠状病毒2（SARS-CoV-2）体系的温度副本交换分子动力学（temperature replica-exchange molecular dynamics）模拟中提取的最低温度窗口（310K）纯蛋白质轨迹，涵盖刺突蛋白（S Protein）血管紧张素转换酶2（ACE2）受体结合域、主蛋白酶（MPro）、木瓜样蛋白酶（PLPro）、NSP3 ADRP（X结构域/宏结构域/磷酸酶）、NSP15（核糖核酸内切酶）、NSP9、NSP10、NSP16以及核蛋白N端结构域。所有体系均通过charmm-gui进行制备，并使用GROMACS模拟软件套件完成模拟。轨迹以压缩后的dcd格式提供，同时附带pdb与psf格式的坐标/拓扑文件。本数据集为该数据发布的补充材料，DOI：10.13139/OLCF/1650650（"SARS-CoV2蛋白-配体模拟数据集：第1层（模拟初始条件与参数）"）
提供机构：
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States);University of Tennessee, Knoxville, Knoxville, TN (United States)
创建时间：
2021-01-21
