COVID-19 related trajectory data of 10 microseconds all atom molecular dynamics simulation of SARS-CoV-2 dimeric main protease

Raw trajectory data (GROMACS format) of 10 microseconds all atom molecular dynamics simulation of COVID-19 related SARS-CoV-2 dimeric main protease without ligand based on PDB 6LU7, were caclulated on a special purpose computer, MDGRAPE-4A, at RIKEN BDR, JAPAN. We can observe relaxation dynamics and fluctuations of the dimeric protease over the microseconds timescale. We hope that this raw data can help drug development efforts targeting the SARS-CoV-2 main protease. Preparation details and summaries will be submitted to "Data in Brief". More data might be added as new version or another dataset.

本数据集的原始轨迹数据基于PDB 6LU7结构，针对无配体的新冠病毒（COVID-19）相关严重急性呼吸综合征冠状病毒2（SARS-CoV-2）二聚体主蛋白酶开展了10微秒全原子分子动力学模拟，数据格式为GROMACS，由日本理化学研究所变革研究集群（RIKEN BDR）的专用计算机MDGRAPE-4A计算生成。我们可在微秒时间尺度下观测到该二聚体蛋白酶的弛豫动力学与涨落特性。本数据集可为针对严重急性呼吸综合征冠状病毒2主蛋白酶的药物开发工作提供助力。相关制备细节与数据总结将提交至《Data in Brief》期刊。后续将以新版本数据集或独立数据集的形式补充更多数据。