MemProtMD: A resource for membrane proteins

膜蛋白在细胞生物学中起着关键作用，如离子通道、药物受体和溶质转运蛋白。此外，约50%的潜在新药靶标是膜蛋白。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缺陷，目前膜蛋白占已知3D结构的不到2%。近年来，由于膜蛋白结构实验方法的改进，膜蛋白结构的解析率显著提高。然而，这些结构主要是阐明没有或只有少数膜脂或去污剂脂质模拟物结合。计算机模拟使我们能够开发膜蛋白与脂质或去污剂相互作用的模型。因此，在确定第一个原子分辨率膜结构的25周年之际，应该实施一种机制来实现高通量模拟管道的半自动化，以提供膜蛋白结构在其天然膜环境内的相互作用的清晰描述。

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.