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Single-point energies were calculated on the optimized geometries using the B97X-D hybrid functional 87 and the 6-311 + G(2d,p) basis set with ultrafine integration grids for the QM part and the ff14SB, gaff2 and TIP3P force fields for the MM part (protein, substrate and water, respectively) with electrostatic embedding

Those that declined vs enrolled were of similar age, gender, pre-LT mean SIPAT score, median duration of sobriety pre-LT, history of alcohol-associated hepatitis, rehabilitation, alcohol-related legal issues (Table)

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Thus, whereas salvage pathways might provide a sufficient source of DNA precursors for repair and perhaps for mitochondrial DNA replication, they generally will not support S phase genome replication (Iwasaki et al., 1997