Data Set "Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes"
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下载链接：
https://zenodo.org/record/8023312
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资源简介：
This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany)
It contains:
- PDB files of the starting structures
- modified AMBER95 force field file
- AMS fragment files for the substrates and ions
- AMS input files for all geometry optimizations and single point calculations
- Python script for WISP and centrality analysis
创建时间：
2023-06-11
