Rodríguez David, Bello Xabier, Gutiérrez-de-Terán Hugo
Fundación Pública Galega de Medicina Xenómica (FPGMX), Hospital Clínico Universitario de Santiago pl-2, A Choupana s/n, 15706-Santiago de Compostela, Spain phone/fax: +34-981951491/73.
Mol Inform. 2012 May;31(5):334-41. doi: 10.1002/minf.201100162. Epub 2012 Feb 8.
With the recent crystallization of several G Protein-Coupled receptors (GPCRs), homology modelling and all atom molecular dynamics (MD) simulations have proven their usefulness for exploring the structure and function of this superfamily of membrane receptors. Subsequently, automated computational protocols have been implemented as web-based servers in the recent years to produce reliable models of GPCRs, providing partial or global solutions for the structural characterization and molecular simulation of GPCRs. These dedicated modelling services represent an attractive tool for the broader community of public researchers and pharmaceutical companies, in order to assist in the structure-based drug design of GPCRs. We here collect and analyze the existing web servers, among which a previously unreported service, GPCR-ModSim, offers for the first time full atom MD simulations in the pipeline for GPCR molecular modelling.
随着最近几种G蛋白偶联受体（GPCR）的结晶，同源建模和全原子分子动力学（MD）模拟已证明其在探索这类膜受体超家族的结构和功能方面的有用性。随后，近年来自动化计算协议已作为基于网络的服务器实施，以生成可靠的GPCR模型，为GPCR的结构表征和分子模拟提供部分或全局解决方案。这些专门的建模服务对于广大公共研究人员和制药公司而言是一种有吸引力的工具，以协助基于结构的GPCR药物设计。我们在此收集并分析现有的网络服务器，其中一种先前未报道的服务GPCR-ModSim首次在GPCR分子建模流程中提供全原子MD模拟。
