Format
Sort by
Items per page

Send to

Choose Destination

Best matches for Gutiérrez-de-Terán H[au]:

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms. Jespers W et al. Trends Pharmacol Sci. (2018)

Structure-Based Rational Design of Adenosine Receptor Ligands. Gutiérrez-de-Terán H et al. Curr Top Med Chem. (2017)

Free energy calculations of RNA interactions. Lind C et al. Methods. (2019)

Search results

Items: 1 to 50 of 70

1.

Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition.

Mallo-Abreu A, Majellaro M, Jespers W, Azuaje J, Caamaño O, García-Mera X, Brea JM, Loza MI, Gutiérrez-de-Terán H, Sotelo E.

J Med Chem. 2019 Oct 24;62(20):9315-9330. doi: 10.1021/acs.jmedchem.9b01340. Epub 2019 Oct 4.

PMID:
31557025
2.

QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q.

Jespers W, Isaksen GV, Andberg TAH, Vasile S, van Veen A, Åqvist J, Brandsdal BO, Gutiérrez-de-Terán H.

J Chem Theory Comput. 2019 Oct 8;15(10):5461-5473. doi: 10.1021/acs.jctc.9b00538. Epub 2019 Sep 4.

PMID:
31436990
3.

Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists.

Jandova Z, Jespers W, Sotelo E, Gutiérrez-de-Terán H, Oostenbrink C.

Int J Mol Sci. 2019 Jul 16;20(14). pii: E3499. doi: 10.3390/ijms20143499.

4.

Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R.

Shebanits K, Vasile S, Xu B, Gutiérrez-de-Terán H, Larhammar D.

Neuropeptides. 2019 Aug;76:101933. doi: 10.1016/j.npep.2019.05.004. Epub 2019 May 15.

5.

QligFEP: an automated workflow for small molecule free energy calculations in Q.

Jespers W, Esguerra M, Åqvist J, Gutiérrez-de-Terán H.

J Cheminform. 2019 Apr 2;11(1):26. doi: 10.1186/s13321-019-0348-5.

6.

Free energy calculations of RNA interactions.

Lind C, Esguerra M, Jespers W, Satpati P, Gutierrez-de-Terán H, Åqvist J.

Methods. 2019 Jun 1;162-163:85-95. doi: 10.1016/j.ymeth.2019.02.014. Epub 2019 Feb 19. Review.

PMID:
30794905
7.

A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode.

Isaksson R, Lindman J, Wannberg J, Sallander J, Backlund M, Baraldi D, Widdop R, Hallberg M, Åqvist J, Gutierrez de Teran H, Gising J, Larhed M.

ChemistryOpen. 2019 Jan 24;8(1):114-125. doi: 10.1002/open.201800282. eCollection 2019 Jan.

8.

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides.

Vanga SR, Sävmarker J, Ng L, Larhed M, Hallberg M, Åqvist J, Hallberg A, Chai SY, Gutiérrez-de-Terán H.

ACS Omega. 2018 Apr 30;3(4):4509-4521. doi: 10.1021/acsomega.8b00595. Epub 2018 Apr 25.

9.

Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase from Salmonella enterica.

Stern AL, Van der Verren SE, Kanchugal P S, Näsvall J, Gutiérrez-de-Terán H, Selmer M.

J Biol Chem. 2018 Jul 20;293(29):11481-11490. doi: 10.1074/jbc.RA118.003989. Epub 2018 Jun 5.

10.

Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y2 Receptor.

Xu B, Vasile S, Østergaard S, Paulsson JF, Pruner J, Åqvist J, Wulff BS, Gutiérrez-de-Terán H, Larhammar D.

Mol Pharmacol. 2018 Apr;93(4):323-334. doi: 10.1124/mol.117.110627. Epub 2018 Jan 24.

PMID:
29367257
11.

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs.

Khan YS, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2018 Feb 20;57(7):1236-1248. doi: 10.1021/acs.biochem.7b01019. Epub 2018 Jan 30.

PMID:
29345921
12.

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms.

Jespers W, Schiedel AC, Heitman LH, Cooke RM, Kleene L, van Westen GJP, Gloriam DE, Müller CE, Sotelo E, Gutiérrez-de-Terán H.

Trends Pharmacol Sci. 2018 Jan;39(1):75-89. doi: 10.1016/j.tips.2017.11.001. Epub 2017 Dec 5. Review.

PMID:
29203139
13.

Characterization of Ligand Binding to GPCRs Through Computational Methods.

Vasile S, Esguerra M, Jespers W, Oliveira A, Sallander J, Åqvist J, Gutiérrez-de-Terán H.

Methods Mol Biol. 2018;1705:23-44. doi: 10.1007/978-1-4939-7465-8_2.

PMID:
29188557
14.

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors.

Jespers W, Oliveira A, Prieto-Díaz R, Majellaro M, Åqvist J, Sotelo E, Gutiérrez-de-Terán H.

Molecules. 2017 Nov 10;22(11). pii: E1945. doi: 10.3390/molecules22111945.

15.

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists.

Azuaje J, Jespers W, Yaziji V, Mallo A, Majellaro M, Caamaño O, Loza MI, Cadavid MI, Brea J, Åqvist J, Sotelo E, Gutiérrez-de-Terán H.

J Med Chem. 2017 Sep 14;60(17):7502-7511. doi: 10.1021/acs.jmedchem.7b00860. Epub 2017 Aug 21.

PMID:
28792759
16.

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site.

Nøhr AC, Jespers W, Shehata MA, Floryan L, Isberg V, Andersen KB, Åqvist J, Gutiérrez-de-Terán H, Bräuner-Osborne H, Gloriam DE.

Sci Rep. 2017 Apr 25;7(1):1128. doi: 10.1038/s41598-017-01049-z.

17.

Enantiospecific Recognition at the A2B Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates.

Carbajales C, Azuaje J, Oliveira A, Loza MI, Brea J, Cadavid MI, Masaguer CF, García-Mera X, Gutiérrez-de-Terán H, Sotelo E.

J Med Chem. 2017 Apr 27;60(8):3372-3382. doi: 10.1021/acs.jmedchem.7b00138. Epub 2017 Apr 11.

PMID:
28368607
18.

Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations.

Khan YS, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2017 Apr 4;56(13):1911-1920. doi: 10.1021/acs.biochem.6b01006. Epub 2017 Mar 23.

PMID:
28304156
19.

Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures.

Diwakarla S, Nylander E, Grönbladh A, Vanga SR, Khan YS, Gutiérrez-de-Terán H, Sävmarker J, Ng L, Pham V, Lundbäck T, Jenmalm-Jensen A, Svensson R, Artursson P, Zelleroth S, Engen K, Rosenström U, Larhed M, Åqvist J, Chai SY, Hallberg M.

ACS Chem Neurosci. 2016 Oct 19;7(10):1383-1392. Epub 2016 Aug 8.

PMID:
27501164
20.

Structure-Based Rational Design of Adenosine Receptor Ligands.

Gutiérrez-de-Terán H, Sallander J, Sotelo E.

Curr Top Med Chem. 2017;17(1):40-58. Review.

PMID:
27448653
21.

Computational exploration of the binding mode of heme-dependent stimulators into the active catalytic domain of soluble guanylate cyclase.

Agulló L, Buch I, Gutiérrez-de-Terán H, Garcia-Dorado D, Villà-Freixa J.

Proteins. 2016 Oct;84(10):1534-48. doi: 10.1002/prot.25096. Epub 2016 Jul 13.

PMID:
27364190
22.

Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A2A Adenosine Receptor: Prediction from Molecular Modeling.

Bharate SB, Singh B, Kachler S, Oliveira A, Kumar V, Bharate SS, Vishwakarma RA, Klotz KN, Gutiérrez de Terán H.

J Med Chem. 2016 Jun 23;59(12):5922-8. doi: 10.1021/acs.jmedchem.6b00552. Epub 2016 Jun 7.

PMID:
27227326
23.

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors.

Esguerra M, Siretskiy A, Bello X, Sallander J, Gutiérrez-de-Terán H.

Nucleic Acids Res. 2016 Jul 8;44(W1):W455-62. doi: 10.1093/nar/gkw403. Epub 2016 May 10.

24.

Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes.

El Maatougui A, Azuaje J, González-Gómez M, Miguez G, Crespo A, Carbajales C, Escalante L, García-Mera X, Gutiérrez-de-Terán H, Sotelo E.

J Med Chem. 2016 Mar 10;59(5):1967-83. doi: 10.1021/acs.jmedchem.5b01586. Epub 2016 Feb 9.

PMID:
26824742
25.

Structural determinants of subtype selectivity and functional activity of angiotensin II receptors.

Sallander J, Wallinder C, Hallberg A, Åqvist J, Gutiérrez-de-Terán H.

Bioorg Med Chem Lett. 2016 Feb 15;26(4):1355-9. doi: 10.1016/j.bmcl.2015.10.084. Epub 2015 Oct 29.

PMID:
26810314
26.

Binding to and Inhibition of Insulin-Regulated Aminopeptidase by Macrocyclic Disulfides Enhances Spine Density.

Diwakarla S, Nylander E, Grönbladh A, Vanga SR, Khan YS, Gutiérrez-de-Terán H, Ng L, Pham V, Sävmarker J, Lundbäck T, Jenmalm-Jensen A, Andersson H, Engen K, Rosenström U, Larhed M, Åqvist J, Chai SY, Hallberg M.

Mol Pharmacol. 2016 Apr;89(4):413-24. doi: 10.1124/mol.115.102533. Epub 2016 Jan 14.

PMID:
26769413
27.

Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1.

Shamsudin Khan Y, Kazemi M, Gutiérrez-de-Terán H, Åqvist J.

Biochemistry. 2015 Dec 15;54(49):7283-91. doi: 10.1021/acs.biochem.5b01024. Epub 2015 Nov 20.

28.

Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists.

Azuaje J, Carbajales C, González-Gómez M, Coelho A, Caamaño O, Gutiérrez-de-Terán H, Sotelo E.

Future Med Chem. 2015;7(11):1373-80. doi: 10.4155/fmc.15.69.

PMID:
26230877
29.

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Keränen H, Åqvist J, Gutiérrez-de-Terán H.

Chem Commun (Camb). 2015 Feb 28;51(17):3522-5. doi: 10.1039/c4cc09517k.

PMID:
25633558
30.

Computer-aided design of GPCR ligands.

Gutiérrez-de-Terán H, Keränen H, Azuaje J, Rodríguez D, Åqvist J, Sotelo E.

Methods Mol Biol. 2015;1272:271-91. doi: 10.1007/978-1-4939-2336-6_19.

PMID:
25563191
31.

Sodium ion binding pocket mutations and adenosine A2A receptor function.

Massink A, Gutiérrez-de-Terán H, Lenselink EB, Ortiz Zacarías NV, Xia L, Heitman LH, Katritch V, Stevens RC, IJzerman AP.

Mol Pharmacol. 2015 Feb;87(2):305-13. doi: 10.1124/mol.114.095737. Epub 2014 Dec 3. Erratum in: Mol Pharmacol. 2019 Apr;95(4):462.

32.

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.

Keränen H, Gutiérrez-de-Terán H, Åqvist J.

PLoS One. 2014 Oct 6;9(10):e108492. doi: 10.1371/journal.pone.0108492. eCollection 2014.

33.

Selective chaperone effect of aminocyclitol derivatives on G202R and other mutant glucocerebrosidases causing Gaucher disease.

Serra-Vinardell J, Díaz L, Gutiérrez-de Terán H, Sánchez-Ollé G, Bujons J, Michelakakis H, Mavridou I, Aerts JM, Delgado A, Grinberg D, Vilageliu L, Casas J.

Int J Biochem Cell Biol. 2014 Sep;54:245-54. doi: 10.1016/j.biocel.2014.07.017. Epub 2014 Jul 30.

PMID:
25084554
34.

Structure-based design of new KSP-Eg5 inhibitors assisted by a targeted multicomponent reaction.

Carbajales C, Prado MÁ, Gutiérrez-de-Terán H, Cores A, Azuaje J, Novio S, Nuñez MJ, Fernández-García B, Sotelo E, García-Mera X, Sánchez-Lazo P, Freire-Garabal M, Coelho A.

Chembiochem. 2014 Jul 7;15(10):1471-80. doi: 10.1002/cbic.201402089. Epub 2014 Jun 18.

PMID:
24943831
35.

Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A2B Adenosine Receptor Antagonists.

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.

ACS Med Chem Lett. 2013 Oct 3;4(11):1031-6. doi: 10.1021/ml400185v. eCollection 2013 Nov 14.

36.

Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors.

Shamsudin Khan Y, Gutiérrez-de-Terán H, Boukharta L, Åqvist J.

J Chem Inf Model. 2014 May 27;54(5):1488-99. doi: 10.1021/ci500151f. Epub 2014 May 8.

PMID:
24786949
37.

Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors.

Boukharta L, Gutiérrez-de-Terán H, Aqvist J.

PLoS Comput Biol. 2014 Apr 17;10(4):e1003585. doi: 10.1371/journal.pcbi.1003585. eCollection 2014 Apr.

38.

The roles of computational chemistry in the ligand design of G protein-coupled receptors: how far have we come and what should we expect?

Gutiérrez-de-Terán H.

Future Med Chem. 2014 Mar;6(3):251-4. doi: 10.4155/fmc.13.209. No abstract available.

PMID:
24575961
39.

The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor.

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.

Structure. 2013 Dec 3;21(12):2175-85. doi: 10.1016/j.str.2013.09.020. Epub 2013 Nov 7.

40.

Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY.

Xu B, Fällmar H, Boukharta L, Pruner J, Lundell I, Mohell N, Gutiérrez-de-Terán H, Aqvist J, Larhammar D.

Biochemistry. 2013 Nov 12;52(45):7987-98. doi: 10.1021/bi400830c. Epub 2013 Oct 31.

PMID:
24111902
41.

Characterization of the dynamic events of GPCRs by automated computational simulations.

Gutiérrez-de-Terán H, Bello X, Rodríguez D.

Biochem Soc Trans. 2013 Feb 1;41(1):205-12. doi: 10.1042/BST20120287. Review.

PMID:
23356284
42.

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold.

Yaziji V, Rodríguez D, Coelho A, García-Mera X, El Maatougui A, Brea J, Loza MI, Cadavid MI, Gutiérrez-de-Terán H, Sotelo E.

Eur J Med Chem. 2013 Jan;59:235-42. doi: 10.1016/j.ejmech.2012.11.010. Epub 2012 Nov 24.

PMID:
23231967
43.

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists.

Sirci F, Goracci L, Rodríguez D, van Muijlwijk-Koezen J, Gutiérrez-de-Terán H, Mannhold R.

J Comput Aided Mol Des. 2012 Nov;26(11):1247-66. doi: 10.1007/s10822-012-9612-8. Epub 2012 Oct 12.

PMID:
23065321
44.

Computational approaches for ligand discovery and design in class-A G protein- coupled receptors.

Rodríguez D, Gutiérrez-de-Terán H.

Curr Pharm Des. 2013;19(12):2216-36. Review.

PMID:
23016842
45.

Molecular Modelling of G Protein-Coupled Receptors Through the Web.

Rodríguez D, Bello X, Gutiérrez-de-Terán H.

Mol Inform. 2012 May;31(5):334-41. doi: 10.1002/minf.201100162. Epub 2012 Feb 8.

PMID:
27477263
46.

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor.

Rodríguez D, Gutiérrez-de-Terán H.

Proteins. 2012 Aug;80(8):1919-28. doi: 10.1002/prot.24099. Epub 2012 May 25.

PMID:
22513895
47.

Linear interaction energy: method and applications in drug design.

Gutiérrez-de-Terán H, Aqvist J.

Methods Mol Biol. 2012;819:305-23. doi: 10.1007/978-1-61779-465-0_20.

PMID:
22183545
48.

Rational design of a cyclin A fluorescent peptide sensor.

Pazos E, Pérez M, Gutiérrez-de-Terán H, Orzáez M, Guevara T, Mascareñas JL, Vázquez ME.

Org Biomol Chem. 2011 Oct 26;9(22):7629-32. doi: 10.1039/c1ob06009k. Epub 2011 Aug 23.

PMID:
21863156
49.

Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes.

Fällmar H, Åkerberg H, Gutiérrez-de-Terán H, Lundell I, Mohell N, Larhammar D.

Neuropeptides. 2011 Aug;45(4):293-300. doi: 10.1016/j.npep.2011.05.006. Epub 2011 Jun 22.

PMID:
21696823
50.

Molecular dynamics simulations reveal insights into key structural elements of adenosine receptors.

Rodríguez D, Piñeiro Á, Gutiérrez-de-Terán H.

Biochemistry. 2011 May 17;50(19):4194-208. doi: 10.1021/bi200100t. Epub 2011 Apr 20.

PMID:
21480628

Supplemental Content

Loading ...
Support Center