Data Set "Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms"
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下载链接：
https://zenodo.org/record/4066960
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资源简介：
Data set accompanying the publication "Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms"
The data set contains:
- Input script for PyADF (v0.97) for calculating (a) all two body terms to use as graph weights and (b) fragmentation error for all k and nmax (aspf)
- PDB files of proteins and the "regions of interest" (RoI) used in this work.
- Raw data: protein graph representations, resulting partitions, data underlying all figures shown in our article.
- Jupiter notebook to create all figures shown in the article and in the supporting information from data in the results folder.
- Images of protein structures and graph representations of ubiquitin.
创建时间：
2020-12-17
