Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum
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- 作者：Sathish Kumar Ramakrishnan ; Marta Martin ; Thierry Cloitre ; Lucyna Firlej ; Frédéric J. G. Cuisinier ; Csilla Gergely
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2013
- 出版时间：December 23, 2013
- 年：2013
- 卷：53
- 期：12
- 页码：3273-3279
- 全文大小：422K
- ISSN：1549-960X
文摘
Engineering shape-controlled bionanomaterials requires comprehensive understanding of interactions between biomolecules and inorganic surfaces. We explore the origin of facet-selective binding of peptides adsorbed onto Pt(100) and Pt(111) crystallographic planes. Using molecular dynamics simulations, we show that upon adsorption the peptides adopt a predictable conformation. We compute the binding energies of the amino acids constituting two adhesion peptides for Pt, S7, and T7 and demonstrate that peptides鈥?surface recognition behavior that makes them unique among populations originates from differential adsorption of their building blocks. We find that the degree of peptide binding is mainly due to polar amino acids and the molecular architecture of the peptides close to the Pt facets. Our analysis is a first step in the prediction of enhanced affinity between inorganic materials and a peptides, toward the synthesis of novel nanomaterials with programmable shape, structure, and properties.