An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems the case of the nonheme iron enzyme 8R-LOX

von Bushnell, Eric A C
Veröffentlicht in: Journal of computational chemistry (2013)

The first branching point in porphyrin biosynthesis a systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of...

von Bushnell, Eric A C
Veröffentlicht in: Journal of computational chemistry (2011)