淀粉的纤丝在象 Alzheimer 的疾病,类型 II 糖尿病 mellitus,和 prion 相关的能递送的海绵状的 encephalopathies 那样的淀粉相关的退化疾病的致病起原因的作用。纤丝形成和蛋白质聚集的机制仍然暑热地被辩论并且仍然是一个重要待研究的问题以便开发这些疾病的治疗学的方法。然而,传统的分子的生物、结晶的实验几乎不能观察原子细节和聚集过程。分子的动力学(MD ) 模拟能为试验性的结果提供解释并且详细说明蛋白质聚集的小径。在这评论,我们在几个 amyloidogenic 蛋白质系统上集中于 MD 模拟的应用程序。而且, MD 模拟能帮助我们理解淀粉的聚集的机制并且怎么设计禁止者。
Amyloid fibrils play causal roles in the pathogenesis of amyloid-related degenerative diseases such as Alzheimer's disease, type II diabetes mellitus, and the prion-related transmissible spongiform encephalopathies. The mechanism of fibril formation and protein aggregation is still hotly debated and remains an important open question in order to develop therapeutic method of these diseases. However, traditional molecular biological and crystallo- graphic experiments could hardly observe atomic details and aggregation process. Molecular dynamics (MD) simulations could provide explanations for experimental results and detailed pathway of protein aggregation. In this review, we focus on the applications of MD simulations on several amyloidogenic protein systems. Furthermore, MD simulations could help us to understand the mechanism of amyioid aggregation and how to design the inhibitors.