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The project objective is to achieve a comprehensive and systematic study of G-protein coupled receptors (GPCRs) and generating structural information on the overall receptorome. The recent availability of new crystallographic structures puts us in a key strategic point for this challenge with guarantees. In this way, we want to create a reference platform for the computational study of these receptors. We propose to develop this line of work employing techniques in which the applicant team has proven experience: homology modeling, virtual screening, computational prediction of affinities and molecular dynamics.

The meta-analysis of the receptorome will allow a systematic but detailed study of delicate phenomena like the specificity of binding between high homologous receptors (selectivity); the effect of mutations, like those present in non-synonymous SNPs (nsSNP, pharmacogenetic studies), specificity among species (translation of data from preclinical to clinical research) or site directed mutagenesis experiments (molecular biology studies). The range of receptors under study will be as broad as possible, encompassing not only GPCRs involved in pathophysiological phenomena but also those commonly implicated in side effects of drugs (antitargets). The specific issues addressed include: i) structural and dynamic information on GPCRs and their conformations, ii) to support the design of chemical ligands, within a chemical biology approach; iii) to address complex phenomena in molecular association of GPCRs (ligand binding or structural study of dimers). The project complements existing partnerships with other groups (see letters of support) so it can be defined as part of a multidisciplinary approach.

More information on the official web site of the server: http://gpcr-modsim.org


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  • problems with psycopg2 -- remember to check with ldd So,A "weird" problem popped up at the cluster side after a power shutdown.After a restart of all computers at Uppsala when restarting the pyro daemon, there was an ...
    Posted Jun 26, 2018, 3:08 AM by Mauricio Esguerra
  • follow-up on align_cofactor. So, the align_cofactor module in the cluster side of gpcr-modsim.org was failing.The reasons were many.1. The path to pymol was still hardcoded in the module ...
    Posted Sep 22, 2017, 7:43 AM by Mauricio Esguerra
  • align_cofactor module path on cluster, and ligand restraints. This is a copy and paste of an e-mail conversation which is better to keep here for everyone to be able to see and search.<mauricio.esguerra@icm.uu ...
    Posted Sep 20, 2017, 12:10 PM by Mauricio Esguerra
  • No java (NPAPI) at all in Firefox 52. Starting on March of 2017 with Mozilla version 52 there is n longer support for java plugins at all.https://support.mozilla.org/en-US/kb/npapi-pluginsNonetheless there ...
    Posted Apr 22, 2017, 3:00 AM by Mauricio Esguerra
  • The Active State of the A2A Receptor at 3.4 Ångström The group of Christopher G. Tate at the Medical Research Council (MRC) has crystallized and determined the structure of the Human Adenosine A2A receptor in its active conformation (PDB-ID ...
    Posted Aug 1, 2016, 4:52 AM by Mauricio Esguerra
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Subpages (1): NAR-2018