EF-X crystal MD EGFP calculated electron density maps
收藏DataCite Commons2022-12-17 更新2024-07-29 收录
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https://figshare.com/articles/dataset/EF-X_crystal_MD_EGFP_calculated_electron_density_maps/21737069/1
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资源简介:
There will be five zipped files (2 uploaded so far), one for the average electron density map computed from a single replicate of crystal MD simulation of EGFP according to the procedures described in the project notebooks on GitHub. <br> The filenames in each folder are composed of multiple parts: 1. Simulation condition, e.g., EF_10MV_cm means electric field strength at 10MV/cm. 2. chainwise_{phase}, where phase is from {positive, negative, or zero}, and it stands for the corresponding phase of the EF pulses for which we compute the average density map. 3. subtraj_{chain_id}_avg, where chain_id ranges from 0 to 3 indexes the protein chains in our EGFP unit cell used for simulation. <br> Thus, combinatorially, there will be 12 average electron density map files in each folder. The files should be read with visualization softwares like Coot. <br> Finally, we also provide the "ground truth" density map obtained from experiment and the corresponding molecular coordinates, named as "GFP_SSRL_refine_54_final.mtz" and "GFP_SSRL_final.pdb"
提供机构:
figshare
创建时间:
2022-12-15



