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

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

doi:10.5281/zenodo.8385313

Published September 28, 2023 | Version v1

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

1. East China University of Science and Technology

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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Created: September 28, 2023
Modified: September 28, 2023

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

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data.zip

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