Metz, S.; Thiel, W. Theoretical studies on the reactivity of molybdenum enzymes. Coordination Chemistry Reviews 2011, 255, 1085–1103.

Dieterich, J. M.; Werner, H. J.; Mata, R. A.; Metz, S.; Thiel, W. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations. Journal of Chemical Physics 2010, 132, 035101.

Metz, S.; Thiel, W. QM/MM Studies of Xanthine Oxidase: Variations of Cofactor, Substrate, and Active-Site Glu802. Journal of Physical Chemistry B 2010, 114, 1506–1517.

Metz, S.; Thiel, W. A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism. Journal of the American Chemical Society 2009, 131, 14885–14902.

Metz, S.; Wang, D.; Thiel, W. Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study. Journal of the American Chemical Society 2009, 131, 4628–4640.

Metz, S. QM/MM Investigations on the Hydroxylation Reactions of Molybdopterin-containing Enzymes. Doktorarbeit, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2009.