中文摘要：

有肽的金 nanoclusters 的涂层是在生物医学的应用的一个重要指向方法。然而，他们的合成方法高度影响他们的指向的能力。当前的方法经常使用严厉试剂和器官的溶剂控制形态学，它没为生物医学的应用被比较喜欢。最近，有特定的氨基酸序列的几肽成功地被用来减少 Au 离子并且综合 biocompatible 在 situ 的盖住肽的金粒子。然而，帮助肽的 nanocluster 形成的分子的机制是还不清楚的。因此，不同氨基酸的反应能力应该被学习与预定氨基酸内容改进肽的设计并且因而，综合有改进性能的金 nanoclusters。在这理论研究，我们接近了在他们的中立州的使用密度的 20 自然氨基酸的反应能力功能的理论计算，例如 Fukui 索引和 HOMO/LUMO 作文分析。我们发现了最高的减少代理人是色氨酸， histidine，和酷氨酸，并且最强壮的绑定能从蛋氨酸和半胱氨酸被期望。在这些高反应的氨基酸的准确反应地点的进一步的学习为指向的金 nanocluster 形成为肽设计线路提供了深卓见。

英文摘要：

Coating of gold nanoclusters with peptides is an important targeting method in biomedical applications. However, their synthetic method highly influences their targeting ability. Current methods often use harsh reagents and organic solvents to control morphology, which are not preferred for biomedical applications. Recently, several peptides with specific amino acid sequences have suc- cessfully been used to reduce Au ions and synthesize biocompatible peptide-covered gold particles in situ. However, the molecular mechanism of peptide-assisted nanocluster formation is yet unclear. Thus, reactive abili- ties of different amino acids should be studied to improve design of peptides with predetermined amino acid content and consequently, synthesize gold nanoclusters with improved performance. In this theoretical study, we have approximated the reactive abilities of 20 natural amino acids in their neutral state using density functional theory calculations, such as Fukui indices and HOMO/LUMO composition analysis. We have found that the top reducing agents are tryptophan, histidine, and tyrosine, and the strongest binding can be expected from methionine and cysteine. Further study of the exact reactive sites in these high reactive amino acids provided the deep insight for the peptide design route for the targeted gold nanocluster formation.