Arginine interactions with anatase TiO (100) surface and the perturbation of Ti NMR chemical shifts - a DFT investigation: relevance to Renu-Seeram bio solar cell

Rainer Koch (1) , Andrew S. Lipton (2) , Slawomir Filipek (3, 4) , Venkatesan Renugopalakrishnan (5, 6)

1 Institute for Pure and Applied Chemistry and Center of Interface Science
2 PNNL - Pacific Northwest National Laboratory
3 International Institute of Molecular and Cell Biology, Warsaw and Faculty of Chemistry
4 Faculty of Chemistry [Warsaw]
5 Boston Children's Hospital
6 Department of Chemistry and Chemical Biology [Boston]

Density functional theoretical calculations have been utilized to investigate the interaction of the amino acid arginine with the (100) surface of anatase and the reproduction of experimentally measured Ti NMR chemical shifts of anatase. Significant binding of arginine through electrostatic interaction and hydrogen bonds of the arginine guanidinium protons to the TiO surface oxygen atoms is observed, allowing attachment of proteins to titania surfaces in the construction of bio-sensitized solar cells. GIAO-B3LYP/6-31G(d) NMR calculation of a three-layer model based on the experimental structure of this TiO modification gives an excellent reproduction of the experimental value (-927 ppm) within +/- 7 ppm, however, the change in relative chemical shifts, EFGs and CSA suggest that the effect of the electrostatic arginine binding might be too small for experimental detection.

Mots clés: Amino acid binding; DFT; NMR simulation; TiO

Rainer Koch, Andrew S. Lipton, Slawomir Filipek, Venkatesan Renugopalakrishnan. Arginine interactions with anatase TiO (100) surface and the perturbation of Ti NMR chemical shifts - a DFT investigation: relevance to Renu-Seeram bio solar cell. Journal of Molecular Modeling, 2010, 17 (6), pp.1467-1472. ⟨10.1007/s00894-010-0853-y⟩. ⟨hal-00625154⟩