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Coarse-graining model construction The 3D all-atom configurations of small molecules identified as L P B-3 were initially constructed in both acidic and alkaline environments using the Molecular Operating Environment (MOE2020) software, and subsequently optimized at the B3LYP/6-311G* level with the Gaussian16 software to determine the stable 3D all-atom structures of the L P B-3 molecules in these environments
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