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[DOI] [PubMed] [Google Scholar] Lapenna, D

QM/MM calculations Enzymesubstrate complexes were generated through molecular docking using the GOLD software 76 (ChemScore fitness function) on the crystal structure of PtGSTF8 preserving crystallographic Na + ions and flav-3-on-4-ol coordinates optimized at the B3LYP/6-31 G(d) quantum mechanical level (see below for details)

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