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Full geometry optimizations, relaxed scans and transition structure searches were carried out with Gaussian 16 83 with the ONIOM 84 QM/MM method using the B3LYP hybrid functional 85 and 6-31 G(d) basis set with ultrafine integration grids for the QM part and the ff14SB 78 , gaff2 79 and TIP3P 86 force fields for the MM part (protein, substrate and water, respectively) with electrostatic embedding

PMID: 83 TajimaKHosonumaMFunayamaEIsobeJBabaYMurayamaMet al

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[8] One such potential pathway involves the activation of phospholipase C (PLC), which researchers suggest may lead to the release of inositol triphosphate (IP3) and diacylglycerol (DAG)