Crowding and Complexity: Simulation Studies of Biologically Realistic Membrane Models

膜包围着所有细胞，控制着细胞与其环境之间的接触和交换。膜是拥挤的环境，由大约50%的蛋白质组成。这种拥挤可能导致膜蛋白簇的形成，与孤立的相同膜蛋白相比，这将改变其物理和生物特性。高性能计算的使用提供了一个“计算显微镜”，可以模拟拥挤膜系统的动态行为。我们将使用这种先进的模拟来了解拥挤和复杂膜系统的生物现实模型中的蛋白质和脂质的组织和动力学。由此产生的膜模型和计算机模拟方法将用于探索对工业具有重要意义的两个关键应用：(i)与制药工业相关的受体/配体相互作用和药物功效；（ii）基于膜的合成“工厂”中的拥挤效应，这与开发用于合成药物和其他复杂化学品的新生物技术有关。

Membranes surround all cells, controlling access and exchange between a cell and its environment. Membranes are crowded environments, composed of up to ca. 50% protein by mass. This crowding may result in the formation of membrane protein clusters, which will have altered physical and biological properties compared to the same membrane proteins in isolation. The use of high performance computing provides a 'computational microscope' which allows simulations of the dynamic behaviour of crowded membrane systems. We will use such advanced simulations to understand the organization and dynamics of proteins and lipids in biologically realistic models of crowded and complex membrane systems. The resultant membrane models and computer simulation methodologies will be used to explore two key applications of importance to industry: (i) receptor/ligand interactions and drug efficacy, of relevance to the pharmaceutical industry; and (ii) crowding effects in membrane-based synthetic 'factories', of relevance to the development of new biotechnologies for synthesis of drugs and other complex chemicals.