Frontiers in Molecular Biosciences ( IF 3.9 ) Pub Date : 2020-08-13 , DOI: 10.3389/fmolb.2020.576689 Jakob Schneider , Rui Ribeiro , Mercedes Alfonso-Prieto , Paolo Carloni , Alejandro Giorgetti
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 (
中文翻译:
混合MM / CG Web服务器:自动建立人G蛋白偶联受体/配体复合物的分子力学/粗粒模拟
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(