The molecule-like electronic structure endows gold nanoclusters (AuNCs) a most intriguing property, fluorescence, thereby AuNCs offer a great potential for biomedical applications. Recent efforts to improve the fluorescence of AuNCs mainly focus on tailoring size, structure and chemical environments. Herein, with the help of molecular dynamics simulation, we designed tyrosine-containing peptide motifs as the reducing agents, protecting ligands to synthesis P (peptide)-AuNCs in one-step reaction, which was developed to real-time monitor the fluorescence evolution of P-AuNCs. P-AuNCs with a quantum yield of ∼ 18 % were synthesized and further demonstrated for multiple biomedical applications, such as sensing of temperature (10–55 ℃) and metal ions (with a limit of detection of 5 nM for Hg²⁺), as well as cell labeling and imaging. With the excellent biocompatibility, wide spectral range and potential capacity for bio-recognition, this study provides a useful one-step synthesis strategy for screening out peptide motifs to real-time modulate the optical properties of peptide-containing hybrid nanomaterials.

分子状电子结构赋予金纳米簇 （AuNCs） 最有趣的特性——荧光，因此 AuNCs 为生物医学应用提供了巨大的潜力。最近改善 AuNC 荧光的努力主要集中在定制大小、结构和化学环境上。在此，在分子动力学模拟的帮助下，我们设计了含酪氨酸的肽基序作为还原剂，在一步反应中保护配体合成 P（肽）-AuNCs，这是为了实时监测 P-AuNCs 的荧光演变而开发的。合成了量子产率约为 ∼ 18 % 的 P-AuNC，并进一步证明了其用于多种生物医学应用，例如温度传感 （10–55 °C） 和金属离子（^{Hg 2+} 的检测限为 5 nM），以及细胞标记和成像。凭借优异的生物相容性、宽光谱范围和潜在的生物识别能力，本研究提供了一种有用的一步合成策略，用于筛选肽基序以实时调节含肽杂交纳米材料的光学特性。