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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

10.1016/j.mpmed.2020.05.001 105 HassanzadehP.ArbabiE.AtyabiF.DinarvandR

Lastly, we discovered an associated locus on chromosome 13 encoding the LOC107984606 gene with no immediate connection to POAG pathogenesis, as well as an association on chromosome 15 centered on a nonfunctional variant which does not encode any gene