Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"
收藏Mendeley Data2024-06-29 更新2024-06-30 收录
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https://zenodo.org/record/7678774
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资源简介：
Data set accompanying the publication "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions" This dataset contains: - PDB files of all structures used as test cases - PyADF scripts for running MFCC-MBE(2) calculations - Jupyter notebook for generating plots including raw numerical data
本数据集配套于学术论文《一种适用于蛋白质的含两体贡献的简洁一致量子化学碎裂方案》（A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions）。本数据集包含如下内容：
- 全部作为测试用例的结构对应的PDB文件（Protein Data Bank）；
- 用于开展MFCC-MBE(2)计算的PyADF脚本（PyADF）；
- 用于生成包含原始数值数据的图表的Jupyter笔记本（Jupyter Notebook）。
创建时间：
2023-06-28
