Rac1b and Rac1 all-atom simulations
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/13165256
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资源简介：
File Extensions:
filename.parm7: Refers to topology files.filename.rst7: Refers to Amber format coordinates.filename.gro: Refers to Gromacs format coordinates.
File Naming Convention:
The term "monomer" in the file names refers to the ELMO1:DOCK5:Rac1/Rac1b-GDP complex.
The files named "NCIs_${complex_name}_prolif.ipynb" refer to the scripts used to assess noncovalent interactions between proteins in each considered system, by using ProLIF (Bouysset, C.; Fiorucci, S., J Cheminform, 2021, 13, 72.) In our paper, we analyzed 500 frames for each system trajectory. However, to conserve storage space on Zenodo, we uploaded only every 10th frame from each trajectory. As a result, the trajectories were reduced from 500 frames to 50 frames.
创建时间：
2024-09-02
