1 microsecond simulation of nCoV 6LU7 using the dimeric form,
收藏DataCite Commons2020-08-25 更新2024-08-17 收录
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https://figshare.com/articles/1_microsecond_simulation_of_nCoV_6LU7_using_the_dimeric_form_/12009789
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This protein was simulated without its cocrystallized ligand. Simulation time was 1 microsecond. The protein was parametrized using ff19SB and OPC water. <br>Trajectories are shared as dcd charms files without water or counterion molecules.
本研究针对该蛋白质在未结合其共结晶配体的状态下开展了分子动力学模拟。模拟时长为1微秒。该蛋白质体系采用ff19SB力场与OPC水模型完成参数化设置。<br>轨迹以dcd charms格式文件共享，文件中未包含水分子与抗衡离子。
提供机构：
figshare
创建时间：
2020-03-22
