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PMF calculations with QM/MM MD simulations Simulation of the covalent reaction step was performed by molecular dynamics combined with umbrella sampling 98 (US) using the AMBERtools24 software package (Amber 2024, University of California, San Francisco, CA, USA)

Jian Li, [email protected] These authors have contributed equally to this work and share first authorship This article was submitted to Ethnopharmacology, a section of the journal Frontiers in Pharmacology Disclaimer All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers