Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method

Calcite is a biomineral extensively studied as a typical example to elucidate the mechanism of biomineralization. It is known that the surface of calcite adsorbs Asp-rich peptides to initialize the biomineralization. However, understanding of the microscopic mechanism of the adsorption is still insu...

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Bibliographic Details
Published in:Japanese Journal of Applied Physics 2019-12, Vol.58 (12), p.120906
Main Authors: Kato, Koichiro, Fukuzawa, Kaori, Mochizuki, Yuji
Format: Article
Language:English
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Summary:Calcite is a biomineral extensively studied as a typical example to elucidate the mechanism of biomineralization. It is known that the surface of calcite adsorbs Asp-rich peptides to initialize the biomineralization. However, understanding of the microscopic mechanism of the adsorption is still insufficient. We hence analyzed interaction energies based on the quantum mechanical calculation between calcite and Asp-rich peptides by using the fragment molecular orbital method. We quantitatively evaluated the importance of electrostatic interaction and the effect of charge transfer. Electrostatic interaction, not charge transfer, was found to be the main component of driving force for specific adsorption in calcite-DDGSDD.
ISSN:0021-4922
1347-4065
DOI:10.7567/1347-4065/ab5335