Pd doped single-walled carbon nanotubes as an enhanced physical transducer with phenylalanine amino acid can be efficiently used as a biocompatible nanoreceptor to detect proteins. DFT/B3LYP was used to calculate the optimized geometries, energies and electron density parameters to determine the stability and reactivity of the nanoreceptor. Among different adsorbed configurations of phenylalanine, the amine and carboxylic acid sites have higher adsorption energies and more stable complexes. With direct strong chemical adsorption of phenylalanine amino acid onto the Pd doped single-walled carbon nanotube, the free active carboxylic acid group of the amino acid can react with free amine groups on the surface of the proteins. More over the π–π stacking interaction between the free aromatic ring of adsorbed phenylalanine amino acid onto the functionalized single-walled carbon nanotube and the aromatic rings of the proteins also contributes to the intelligent detection of proteins. Frontier molecular orbital and molecular electrostatic potential (MPE) surface studies have been employed to investigate the active sites of the nanoreceptor. The effects of different solvents on the structural and electronic properties were investigated. Finally, in order to investigate biological function of the biosensor, docking studies were performed.

中文翻译：

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基于苯丙氨酸-Pd/SWCNT作为高灵敏度纳米受体的超低浓度蛋白质检测

Pd掺杂的单壁碳纳米管作为具有苯丙氨酸氨基酸的增强物理换能器可以有效地用作生物相容性纳米受体来检测蛋白质。DFT/B3LYP 用于计算优化的几何形状、能量和电子密度参数，以确定纳米受体的稳定性和反应性。在苯丙氨酸的不同吸附构型中，胺和羧酸位点具有更高的吸附能和更稳定的配合物。随着苯丙氨酸氨基酸直接强化学吸附到Pd掺杂单壁碳纳米管上，氨基酸的游离活性羧酸基团可以与蛋白质表面的游离胺基团发生反应。此外，吸附在功能化单壁碳纳米管上的苯丙氨酸氨基酸的游离芳环与蛋白质的芳环之间的π-π堆积相互作用也有助于蛋白质的智能检测。前沿分子轨道和分子静电势 (MPE) 表面研究已被用于研究纳米受体的活性位点。研究了不同溶剂对结构和电子性能的影响。最后，为了研究生物传感器的生物学功能，进行了对接研究。前沿分子轨道和分子静电势 (MPE) 表面研究已被用于研究纳米受体的活性位点。研究了不同溶剂对结构和电子性能的影响。最后，为了研究生物传感器的生物学功能，进行了对接研究。前沿分子轨道和分子静电势 (MPE) 表面研究已被用于研究纳米受体的活性位点。研究了不同溶剂对结构和电子性能的影响。最后，为了研究生物传感器的生物学功能，进行了对接研究。