If you use Memprot.GPCR-Modsim in your work, please cite the following publication:
van den Broek, R. L., Bello, X., Küpper, R. V., van Westen, G. J. P., Jespers, W., & Gutiérrez-de-Terán, H. (2024). Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell. Bioinformatics, 40(11), btae662.
Publication Link
The following publications refer to previous versions of GPCR-Modsim:
Esguerra, M., Siretskiy, A., Bello, X., Sallander, J., & Gutiérrez-de-Terán, H. (2016). GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors. Nucleic Acids Research, 44(W1), W455–W462.
Publication Link
Rodríguez, D., Bello, X., & Gutiérrez-de-Terán, H. (2012). Molecular modelling of G protein-coupled receptors through the web. Molecular Informatics, 31(5), 334–341.
Publication Link
Selected Publications
The following is a selection of the papers about GPCRs published by the GPCR modeling team.
Gutiérrez-de-Terán, H.; Massink, A.; Rodríguez, D.; Liu, W.; Han, GW.; Joseph, JS.; Katritch, I.; Heitman, LH.; Xia, L.; Ijzerman, AP.; Cherezov, V.; Katritch, V.; Stevens, RC. The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A2A Adenosine G Protein-Coupled Receptor. Structure (2013). Link: PubMed
Crespo, A.; El Maatougui, A.; Biagini, P.; Azuaje, J.; Coelho, A.; Brea, J.; Loza, MI.; Cadavid, MI.; García-Mera, X.; Gutiérrez-de-Terán, H.; Sotelo, E. Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A2B Adenosine Receptor Antagonists. ACS Med Chem Lett (2013). Link: ACS
Xu, B.; Fällmar, H.; Boukharta, L.; Pruner, J.; Lundell, I.; Mohell, N.; Gutiérrez-de-Terán, H.; Aqvist, J.; Larhammar, D. Mutagenesis and Computational Modeling of Human G-Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY. Biochemistry (2013), Volume 52, Pages 7987–7998. Link: PubMed
Gutiérrez‑de‑Terán, H.; Bello, X.; Rodríguez, D. Characterization of the dynamic events of GPCRs by automated computational simulations. Biochem. Soc. Transac. (2013), Volume 41, Pages 205-212. Link: PubMed
Yaziji, V.; Rodríguez, D.; Coelho, A.; García-Mera, X.; El Maatougui, A.; Brea, J.; Loza, MI.; Cadavid, MI.; Gutiérrez-de-Terán, H.; Sotelo, E. Selective and potent adenosine A(3) receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold. Eur J Med Chem. (2013), Volume 59, Pages 235-42. Link: PubMed
Sirci, F.; Goracci, L.; Rodríguez, D.; van Muijlwijk-Koezen, J.; Gutiérrez-de-Terán, H.; Mannhold, R. Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists. J Comput Aided Mol Des. (2012), Volume 26, Pages 1247-66. Link: PubMed
Rodríguez, D.; Gutiérrez-de-Terán, H. Computational Approaches for Ligand Discovery and Design in Class-A G Protein-Coupled Receptors. Curr. Pharm Des. (2012), in press. Link: PubMed
Rodríguez, D.; Gutiérrez-de-Terán, H. Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor. Proteins (2012), Volume 80, Page 1919. Link: PubMed
Rodríguez, D.;Piñeiro, A; Gutiérrez-de-Terán, H. Molecular dynamics simulations reveal insights into adenosine receptors conformational states. Biochemistry (2011), Volume 50, Pages 4194-4208. Link: PubMed
Fällmar, H.; Åkerberg, H.; Gutiérrez-de-Terán, H.; Lundell, I.; Mohell, N.; Larhammar, D. Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes. Neuropeptides (2011), Volume 45, Pages 293-300. Link: PubMed
Åkerberg, H.; Fällmar, H.; Sjödin, P.; Boukharta, L.; Gutiérrez-de-Terán, H.; Lundell, I.; Mohell, N.; Larhammar, D. Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions. Regul. Pept. (2010), Volume 163, Pages 120-129. Link: PubMed
Areias, F.M.; Brea, J.; Gregori-Puigjané, E.; Zaki, M.E.A.; Carvalho, M.A.; Domínguez, E.; Gutiérrez-de-Terán, H.; Proença, M.F.; Loza, M.I.; Mestres, J. In silico directed chemical probing of the adenosine receptor family. Bioorg. Med. Chem. (2010), Volume 18, Pages 3043-5. Link: PubMed
Gutiérrez-de-Terán, H.;* Varin, T.*; Castro, M.A.*; Brea, J.; Fabis, F.; Dauphin, F.; Åqvist, J; Perez, P; Burgueño, J; Vela, JM; Loza, M.I. and Rodrigo, J. (* these authors contributed equally). Phe 369(7.38) at human 5-HT7 serotonin receptors confers interspecies selectivity to antagonists and partial agonists. A multidisciplinary study combining pharmacological evaluation, molecular modelling and site-directed mutagenesis. Br. J. Pharmacol (2010), Volume 159, Pages 1069-1081. Link: PubMed
Gutiérrez-de-Terán, H.; Correia, C.; Rodríguez, D.; Carvalho, M.A.; Brea, J.; Cadavid, M.I.; Loza, M.I.; Proença, M.F. and Areias, F. Identification of Novel Scaffolds from an Original Chemical Library as Potential Antipsychotics. QSAR and Comb. Sci. (2009), Volume 28, Pages 856-86. Link: Wiley
Michino, M.; Abola, E.; GPCR Assessment Participants*, Brooks III, C.L.; Dixon, J.S.; Moult, J.; Stevens, R.C. (*Hugo Gutiérrez-de-Terán and David Rodríguez are part of the group of researchers within this list). Community-wide blind assessment of methods for GPCR structure modeling and docking. Nature Rev. Drug Discov. (2009), Volume 8, Pages 455-463. Link: PubMed
Martínez, A.; Gutiérrez-de-Terán, H.; Brea, J.M.; Raviña, E.; Loza, M.I.; Cadavid, M.I.; Sanz, F.; Vidal, B. and Sotelo, E. Synthesis, Adenosine Receptor Binding and 3D-QSAR- of 4-Substituted 2-(2-furyl)-1,2,4-triazolo[1,5-a]quinoxalines. Bioor. Med. Chem. (2008), Volume 16, Pages 2103-2113. Link: PubMed
Gutiérez-de-Terán, H.; Pastor, M.; Centeno, N.B.; Åqvist, J.; Sanz, F. Comparative analysis of putative agonist binding modes in the human A1 adenosine receptor. Chembiochem (2004), Volume 5, Pages 841-849. Link: PubMed
Gutiérez-de-Terán, H.; Centeno, N.B.; Pastor, M.; Sanz, F. Novel Approaches for modeling of the A1 adenosine receptor and its agonist binding site. Proteins (2004), Volume 54, Pages 705-715. Link: PubMed