Hybrid Molecular Mechanics/Coarse-Grained (MM/CG) simulations help predict ligand poses in human G protein-coupled receptors (hGPCRs), the most important protein superfamily for pharmacological applications. This approach allows the description of the ligand, the binding cavity, and the surrounding water molecules at atomistic resolution, while coarse-graining the rest of the receptor. Here, we present the Hybrid MM/CG Webserver (mmcg.grs.kfa-juelich.de) that automatizes and speeds up the MM/CG simulation setup of hGPCR/ligand complexes. Initial structures for such complexes can be easily and efficiently generated with other webservers. The Hybrid MM/CG server also allows for equilibration of the systems, either fully automatically or interactively. The results are visualized online (using both interactive 3D visualizations and analysis plots), helping the user identify possible issues and modify the setup parameters accordingly. Furthermore, the prepared system can be downloaded and the simulation continued locally.

混合分子力学/粗粒（MM / CG）模拟有助于预测人G蛋白偶联受体（hGPCR）中的配体姿势，这是药理学应用中最重要的蛋白超家族。这种方法允许以原子分辨率描述配体，结合腔和周围的水分子，同时粗化受体的其余部分。在这里，我们介绍混合MM / CG网络服务器（mmcg.grs.kfa-juelich.de），可以自动化并加快hGPCR /配体复合物的MM / CG模拟设置。可以使用其他Web服务器轻松高效地生成此类复合物的初始结构。Hybrid MM / CG服务器还可以完全自动或交互地平衡系统。结果在线显示（使用交互式3D可视化和分析图），帮助用户识别可能的问题并相应地修改设置参数。此外，可以下载准备好的系统，并在本地继续进行仿真。