Institute for Pure and Applied Chemistry and Center of Interface Science, University of Oldenburg, Oldenburg, Germany.
J Mol Model. 2011 Jun;17(6):1467-72. doi: 10.1007/s00894-010-0853-y. Epub 2010 Sep 21.
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 (49)Ti NMR chemical shifts of anatase. Significant binding of arginine through electrostatic interaction and hydrogen bonds of the arginine guanidinium protons to the TiO(2) 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(2) 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.
已运用密度泛函理论计算来研究氨基酸精氨酸与锐钛矿（100）表面的相互作用，并重现锐钛矿的实验测量的（49）Ti NMR 化学位移。通过静电相互作用以及精氨酸胍基质子与 TiO2 表面氧原子的氢键，观察到精氨酸的显著结合，这使得蛋白质能够附着在 TiO2 表面，从而在构建生物敏化太阳能电池中发挥作用。基于该 TiO2 修饰的实验结构的三层模型的 GIAO-B3LYP/6-31G(d)NMR 计算在 +/- 7 ppm 内极好地重现了实验值(-927 ppm)，然而，相对化学位移、EFG 和 CSA 的变化表明静电结合精氨酸的影响可能太小而无法进行实验检测。
