MemProtMD: A resource for membrane proteins

膜蛋白在细胞生物学中扮演着重要的角色；作为离子通道、药物受体和溶质的运输者。此外，约50%的潜在新药靶点是膜蛋白。据估计，四分之一的基因编码膜蛋白。然而，这些蛋白质的结构信息存在巨大的缺陷，目前膜蛋白在已知的3D结构中所占比例不到2%。最近，在捕捉膜蛋白结构的实验方法上的改进导致了可分辨结构的显著增加。然而，这些结构主要是在没有或只有几种膜脂或洗涤剂类脂结合的情况下被阐明的。计算机模拟使我们能够开发膜蛋白与脂类或洗涤剂相互作用的模型。因此，在确定第一个原子分辨膜结构25周年之际，应该实施一种机制，使高通量模拟管道的半自动化能够清楚地描述膜蛋白质结构在其自然膜环境中的相互作用。

Membrane proteins play key roles in cell biology; as ion channels, drug receptors, and transporters of solute. In addition, ~50% of potential new drug targets are membrane proteins. It has been estimated that a quarter of genes code for membrane proteins. However there is a huge deficit in structural information for these proteins, with membrane proteins currently constituting less than 2% of the known 3D structures. Improvements in the experimental methods for capturing the architecture of membrane proteins has recently lead to a conspicuous rise in resolved structures. Nevertheless these structures are predominantly elucidated either with none or only a few membrane lipids or detergent lipid-mimetics bound. Computer simulations allow us to develop models of the interactions of membrane proteins with lipids or detergents. It is timely therefore, on the 25th anniversary of the determination of the first atomic resolution membrane structure, that a mechanism should be implemented to enable the semi-automation of a high throughput simulation pipeline to provide a clear description of the interactions of a membrane protein structure within its native membrane environment.