Computer Simulation of Native Epidermal Enzyme Structures in the Presence and Absence of Hydrogen Peroxide (H2O2): Potential and Pitfalls

• Published in: Journal of investigative dermatology Vol. 126; no. 12; pp. 2576 - 2582
• Main Authors: Gibbons, Nicholas C.J., Wood, John M., Rokos, Hartmut, Schallreuter, Karin U.
• Format: Journal Article
• Language: English
• Published: Danvers, MA Elsevier Inc 01.12.2006; Nature Publishing; Elsevier Limited
• Subjects: Biological and medical sciences; Computer Simulation; Dermatology; Enzymes - chemistry; Epidermis - enzymology; Epidermis - metabolism; Humans; Hydrogen Peroxide - metabolism; Medical sciences; Models, Biological; Molecular Structure; Oxidoreductases - chemistry; Oxidoreductases - metabolism; Hydrogen peroxide; Computer simulation; Dermatology; Enzyme; Hydrogenperoxides; Epidermis; Structure

The human epidermis is especially vulnerable to oxidative stress, which in turn leads to oxidation of important antioxidant enzymes, other proteins, and peptides. Molecular dynamic computer modelling is a new powerful tool to predict or confirm oxidative stress-mediated structural changes consequent...