Beskrivelse
The control of calcite biominerallization by peptides and proteins has attracted lots of interest. Recently experiments show that some charged peptides are able to regulate the crystal growth of calcite. In this study, a series of MD simulations have been carried out to investigate the interactions between charged peptides and a calcite surface (1 0 4) in water solution. Seven peptides with charged amino acid groups have been built, and four different configurations for each peptide are used as starting configurations. The dynamics behavior of these peptides has been studied by calculating adsorption energy and Radial Distribution Function (RDF) of pairs of atoms from the peptides and the surfaces. The results show that acidic amino acids can have strong electrostatic interactions with calcite surface, while the basic and neutral amino acids tend to stay around the second water layer. It has also been found that specific configurations of the peptides have great influences on surface binding. The study suggests that peptides may play an important role during calcite crystallization such as biominerallization of eggshell.| Periode | 18 mar. 2009 |
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| Begivenhedstitel | Challenges in Modelling the Interface Between Biomolecules and Inorganic Surfaces |
| Begivenhedstype | Konference |
| Arrangør | Tiffany Walsh and Mike Allen |
| Placering | Mainz, TysklandVis på kort |