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Herein, to demonstrate the difference in the net binding energy before and after MD simulation, the respective docked poses and extracted snapshots (from the last 10 ns interval of respective MD simulation trajectories) were subjected to comparative free binding energy analysis (Table S3)

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[DOI] [PMC free article] [PubMed] [Google Scholar] 84.Shimizu S., Kasai S., Yamazaki H., Tatara Y., Mimura J., Engler M.J., Tanji K., Nikaido Y., Inoue T., Suganuma H., et al