中文摘要：

铝是一种应用广泛的抗微生物絮凝剂，食品添加剂，和炊具。然而，许多报告表明，铝可能是一个关键因素，在许多淀粉样疾病，如阿尔茨海默氏病和帕金森氏病。不幸的是，其背后的机制仍知之甚少，这限制了努力，以防止和治疗这些疾病。在本文中，用从头计算方法，我们用π-他的，苯丙氨酸，色氨酸侧链的电子丰富研究基地骨干环结构的相互作用，和酪氨酸。我们发现，在缺水的情况下，铝骨干环可稳定与侧链结合。在水的存在下，铝骨干环可以绑定到他的侧链不能绑定到其他侧链。通过进一步的调查显示，这可能是由于这一事实，有一个与他的侧链的骨干环配位键，而有π-π堆叠和阳离子喜欢相互作用的侧链。这些发现可能提供了一个分子了解的铝相关的毒性，并可能有助于设计这些铝的相关疾病，并鼓励治疗铝污染水的药物设计。

英文摘要：

Aluminium is widely used as an antimicrobial coagulant, food additive, and cookware. However, many reports indicate that aluminium may be a critical factor in many amyloid diseases, such as Alzheimer＇s disease and Parkinson＇s disease. Unfortunately, the underlying mechanism is still poorly understood, which limits efforts to prevent and treat these diseases. In this paper, using an ab initio method, we studied the interaction of Al-backbone ring structure with the π-electron-rich sidechains of His, Phe, Trp, and Tyr. We found that in the absence of water, the Al-backbone ring can stably bind with those sidechains. In the presence of water, the Al-backbone ring can bind to the His sidechain and cannot bind to the other sidechains. As revealed by further investigations, this could be attributed to the fact that there was a coordinate bond of the Al-backbone ring with the His sidechain, while there were the π-π stacking and cation-To-like interactions with the other sidechains. These findings potentially provide a molecular understanding of Al-related toxicity, and may be helpful in designing drugs for those aforementioned aluminum-linked diseases and encourage treatment of Al-polluted water.