Data for "Absolute binding free energy calculation based on the fragment molecular orbital method and its application in designing novel SHP-2 allosteric inhibitors"

Data for "Absolute binding free energy calculation based on the fragment molecular orbital method and its application in designing novel SHP-2 allosteric inhibitors"

Data for publication "Absolute binding free energy calculation based on the fragment molecular orbital method and its application in designing novel SHP-2 allosteric inhibitors".All structures of complex and input files for FMO , FMO/SMD , FMO/PCM , and COSMO calculation are provided .

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Bibliographische Detailangaben
Hauptverfasser: Yuan, Zhen, Chen, Xingyu, Fan, Sisi, Chang, Longfeng, Chu, Linna, Zhang, Ying, Wang, Jie, Li, Shuang, Xie, Jinxin, Hu, Jianguo, Miao, Runyu, Zhu, Lili, Zhao, Zhenjiang, Li, Honglin, Li, Shiliang
Format: Dataset
Sprache:eng
Schlagworte:
Fragment molecular orbital
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Zusammenfassung:Data for publication "Absolute binding free energy calculation based on the fragment molecular orbital method and its application in designing novel SHP-2 allosteric inhibitors".All structures of complex and input files for FMO , FMO/SMD , FMO/PCM , and COSMO calculation are provided .
DOI:10.5281/zenodo.8385312