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- Ab initio (1)
- Acidic peptides (1)
- Aspartic acid (1)
- CD spectroscopy (1)
- Cadmium (1)
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- Calcium oxalate monohydrate (1)
- Car-Parrinello molecular dynamics (1)
- Classical molecular dynam- ics (1)
- Competitive metalation (1)
- ESI mass spectrometry (1)
- Mechanism of metalation (1)
- Metal-induced folding (1)
- Metallothionein (1)
- NMR spectroscopy (1)
- Osteopontin (1)
- Phosphoserine (1)
- Poly-electrolyte (1)
- Supermetalated metallothionein (1)
- Zinc (1)
Articles 1 - 2 of 2
Full-Text Articles in Physical Sciences and Mathematics
Structural Motifs Of Novel Metallothionein Proteins, Duncan E K Sutherland
Structural Motifs Of Novel Metallothionein Proteins, Duncan E K Sutherland
Electronic Thesis and Dissertation Repository
Metallothioneins (MT) are a family of small cysteine rich proteins, which have been implicated in toxic metal detoxification, protection against oxidative stress, and as a metallochaperone. The most well studied member of the family is the mammalian MT, which consists of two domains: a β-domain with 9 cysteine residues, which sequesters 3 Cd2+/Zn2+, and an α-domain with 11 cysteine residues, which sequesters 4 Cd2+/Zn2+. The exact functions of MT are unknown but must relate to its metalation status. Several areas that could lead to the assignment of function include 1) the determination …
Molecular Dynamics Simulations Of Peptide-Mineral Interactions, Susanna Hug
Molecular Dynamics Simulations Of Peptide-Mineral Interactions, Susanna Hug
Electronic Thesis and Dissertation Repository
We present molecular dynamics (MD) simulations providing information about the mechanisms of biomineralization. We focus on osteopontin-related peptides, which inhibit the growth of calcium oxalate monohydrate (COM) the primary constituent of kidney stones.
First, we performed two ab initio MD simulations: aspartic acid (Asp) and the dimer of aspartic acid and phosphoserine (Asp-pSer) interacting with a fully hydrated COM crystal slab exposing the {100} face. For Asp we found that one of the carboxyl and the amine group both interact with the crystal surface but neither forms a stable contact during the simulation. Asp-pSer interacts preferably with its carboxyl groups …