AIMC Topic: Cyclooxygenase 1
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Virtual screening and invitro evaluation of cyclooxygenase inhibitors from using the machine learning tool.
Journal of biomolecular structure & dynamics
Oct 30, 2023
has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis an...
Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations.
Journal of chemical theory and computation
May 13, 2025
Accurately modeling enzyme reactions through direct machine learning/molecular mechanics simulations remains challenging in describing the electrostatic coupling between the QM and MM subsystems. In this work, we proposed a reweighting ME (mechanic e...
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