Molecular dynamics trajectory for benchmarking MDAnalysis
收藏DataCite Commons2025-06-01 更新2024-07-27 收录
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https://figshare.com/articles/dataset/Molecular_dynamics_trajectory_for_benchmarking_MDAnalysis/5108170/1
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资源简介：
MD trajectory of apo adenylate kinase with CHARMM27 force field and simulated with explicit water and ions in NPT at 300 K and 1 bar. Saved every 240 ps for a total of 1.004 µs. Produced on PSC Anton. The trajectory only contains the protein and all solvent stripped. Superimposed on the CORE domain of AdK by RMSD fitting.<br><br>The topology is contained in the <b>PSF </b>file (CHARMM format). The trajectory is contained in the <b>DCD</b> file (CHARMM/NAMD format).<br>
提供机构：
figshare
创建时间：
2017-06-14
