Protein–Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure

• Published in: Langmuir Vol. 32; no. 24; pp. 6194 - 6209
• Main Authors: Andersen, Amity, Reardon, Patrick N, Chacon, Stephany S, Qafoku, Nikolla P, Washton, Nancy M, Kleber, Markus
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 21.06.2016
• Subjects: Biological and Environmental Phenomena at the Interface; birnessite; Environmental Molecular Sciences Laboratory; goethite; hydrolysis; hydrophobicity; kaolinite; molecular dynamics; montmorillonite; nuclear magnetic resonance spectroscopy; oxidation; soil minerals

Molecular dynamics simulations, conventional and metadynamics, were performed to determine the interaction of model protein Gb1 over kaolinite (001), Na+-montmorillonite (001), Ca2+-montmorillonite (001), goethite (100), and Na+-birnessite (001) mineral surfaces. Gb1, a small (56 residue) protein wi...