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Molecular Modelling of G Protein‐Coupled Receptors Through the Web
Author(s) -
Rodríguez David,
Bello Xabier,
GutiérrezdeTerán Hugo
Publication year - 2012
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201100162
Subject(s) - g protein coupled receptor , computer science , web server , computational biology , web service , workflow , structural bioinformatics , pipeline (software) , superfamily , homology modeling , virtual screening , data science , bioinformatics , drug discovery , world wide web , receptor , biology , protein structure , the internet , database , biochemistry , enzyme , programming language
Abstract 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.