Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids.

分子自组装是生命系统的基本特性。大多数蛋白质自发折叠，然后进一步自组织成功能复合物，有效的生物机器。理解这是如何发生的是一个广泛应用的基本理论挑战。工作将侧重于开发方法来模拟，计算，折叠和聚集的肽，蛋白质和脂质。目的是准确地预测溶液中小肽的结构，并完善大分子（复合物）的粗略模型。这将促进以肽为基础的治疗方法的发展，并且对于利用生物学和医学中不断增长的遗传信息量至关重要。

Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggregation of peptides, proteins, and lipids. The aim is to accurately predict the structures of small peptides in solution and to refine crude models of larger molecules (complexes). This will facilitate the development of peptide based therapeutics and is essential in exploiting the growing volume of genetic information in biology and medicine.