Journal
MOLECULAR INFORMATICS
Volume 31, Issue 5, Pages 334-341Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201100162
Keywords
Database; G Protein-coupled receptor; Molecular dynamics; Structural bioinformatics; Web server
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Funding
- Xunta de Galicia
- Conselleria de Sanidade [PS09/63]
- Spanish Ministry of Science and Innovation [SAF2011-30104]
- Fondo de Investigacion Sanitaria (ISCIII)
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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.
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