An SCC-DFTB/MD Study of the Adsorption of Zwitterionic Glycine on a Geminal Hydroxylated Silica Surface in an Explicit Water Environment

作者：Zhao, Y. L.^*; Koeppen, S.; Frauenheim, T.

来源：Journal of Physical Chemistry C, 2011, 115(19): 9615-9621.

DOI：10.1021/jp200610p

• PEPTIDE-BOND FORMATION
• TIGHT-BINDING METHOD
• AMINO-ACIDS
• COMPLEX MATERIALS
• AMORPHOUS SILICA
• L-LYSINE
• SIMULATIONS
• DYNAMICS
• HYDROXYAPATITE
• CHEMISTRY

Theoretical work on amino acid monomers interacting with a silica surface is very important in the field of biomaterials. However, the adsorption of an amino acid monomer on the geminal silanols of silica surfaces has rarely been studied. In this work, we study zwitterionic glycine adsorption on an edingtonite surface covered by geminal silanols using molecular dynamics simulations based on the density functional tight-binding method. By introducing 140 water molecules into the systems, we directly considered the solvent effect. We found that both the amino (NH3+) and the carboxylic (COO-) groups of glycine can directly form hydrogen bonds with geminal silanols. However, unlike the COO- group, the NH3+ group cannot be persistently sustained on the surface. Therefore, the dominant configuration is the COO- group pointing toward the surface. Our study not only provides a molecular level understanding of the interactions between inorganic materials and biochemical molecules but also demonstrates a feasible theoretical method on a quantum level for studying these interactions in biomaterial engineering.

• 出版日期2011-5-19
• 单位中国海洋大学