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Description
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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Predrag Sikiric, Departments of Pharmacology and Pathology, Medical Faculty University of Zagreb, Zagreb 10000, Croatia [email protected]
