Tandarić, T., & Gutiérrez-de-Terán, H. (2025). Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A2BAR Partial Agonist. The Journal of Physical Chemistry B, 129(3), 886–899. https://doi.org/10.1021/acs.jpcb.4c07391

Conflitti, P., Lyman, E., Sansom, M. S. P., Hildebrand, P. W., Gutiérrez-de-Terán, H., Carloni, P., Ansell, T. B., Yuan, S., Barth, P., Robinson, A. S., Tate, C. G., Gloriam, D., Grzesiek, S., Eddy, M. T., Prosser, S., & Limongelli, V. (2025). Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery. Nature Reviews Drug Discovery, 24(4), 251–275. https://doi.org/10.1038/s41573-024-01083-3

Anazia, K., Koenekoop, L., Ferré, G., Petracco, E., Gutiérrez-de-Terán, H., & Eddy, M. T. (2024). Interaction networks within disease-associated GαS variants characterized by an integrative biophysical approach. Journal of Biological Chemistry, 300(8), 107497. https://doi.org/10.1016/j.jbc.2024.107497

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). https://doi.org/10.1093/bioinformatics/btae662

Mallo-Abreu, A., Reyes-Resina, I., Azuaje, J., Franco, R., García-Rey, A., Majellaro, M., Miranda-Pastoriza, D., García-Mera, X., Jespers, W., Gutiérrez-de-Terán, H., Navarro, G., & Sotelo, E. (2021). Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach. Journal of Medicinal Chemistry, 64(12), 8710–8726. https://doi.org/10.1021/acs.jmedchem.1c00704

Bongers, B. J., González, M. G., Wang, X., van Vlijmen, H. W. T., Jespers, W., Gutiérrez-de-Terán, H., Ye, K., IJzerman, A. P., Heitman, L. H., & van Westen, G. J. P. (2021). Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance. https://doi.org/10.1101/2021.10.25.465693

Jespers, W., Heitman, L. H., IJzerman, A. P., Sotelo, E., van Westen, G. J. P., Åqvist, J., & Gutiérrez-de-Terán, H. (2021). Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLOS Computational Biology, 17(11), e1009152. https://doi.org/10.1371/journal.pcbi.1009152

Ge, X., Oliveira, A., Hjort, K., Bergfors, T., Gutiérrez-de-Terán, H., Andersson, D. I., Sanyal, S., & Åqvist, J. (2020). Author Correction: Inhibition of translation termination by small molecules targeting ribosomal release factors. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62010-1

Vasile, S., Hallberg, A., Sallander, J., Hallberg, M., Åqvist, J., & Gutiérrez-de-Terán, H. (2020). Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists. Biomolecules, 10(4), 649. https://doi.org/10.3390/biom10040649

Jespers, W., Verdon, G., Azuaje, J., Majellaro, M., Keränen, H., García‐Mera, X., Congreve, M., Deflorian, F., de Graaf, C., Zhukov, A., Doré, A. S., Mason, J. S., Åqvist, J., Cooke, R. M., Sotelo, E., & Gutiérrez‐de‐Terán, H. (2020). X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists. Angewandte Chemie International Edition, 59(38), 16536–16543. Portico. https://doi.org/10.1002/anie.202003788

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. (2019). A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode. ChemistryOpen, 8(1), 114–125. Portico. https://doi.org/10.1002/open.201800282

Lind, C., Esguerra, M., Jespers, W., Satpati, P., Gutierrez-de-Terán, H., & Åqvist, J. (2019). Free energy calculations of RNA interactions. Methods, 162–163, 85–95. https://doi.org/10.1016/j.ymeth.2019.02.014

Jandova, Z., Jespers, W., Sotelo, E., Gutiérrez-de-Terán, H., & Oostenbrink, C. (2019). Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists. International Journal of Molecular Sciences, 20(14), 3499. https://doi.org/10.3390/ijms20143499

Shebanits, K., Vasile, S., Xu, B., Gutiérrez-de-Terán, H., & Larhammar, D. (2019). Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R. Neuropeptides, 76, 101933. https://doi.org/10.1016/j.npep.2019.05.004

Jespers, W., Isaksen, G. V., Andberg, T. A. H., Vasile, S., van Veen, A., Åqvist, J., Brandsdal, B. O., & Gutiérrez-de-Terán, H. (2019). QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q. Journal of Chemical Theory and Computation, 15(10), 5461–5473. https://doi.org/10.1021/acs.jctc.9b00538

Mallo-Abreu, A., Majellaro, M., Jespers, W., Azuaje, J., Caamaño, O., García-Mera, X., Brea, J. M., Loza, M. I., Gutiérrez-de-Terán, H., & Sotelo, E. (2019). Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition. Journal of Medicinal Chemistry, 62(20), 9315–9330. https://doi.org/10.1021/acs.jmedchem.9b01340

Ge, X., Oliveira, A., Hjort, K., Bergfors, T., Gutiérrez-de-Terán, H., Andersson, D. I., Sanyal, S., & Åqvist, J. (2019). Inhibition of translation termination by small molecules targeting ribosomal release factors. Scientific Reports, 9(1). https://doi.org/10.1038/s41598-019-51977-1

Jespers, W., Esguerra, M., Åqvist, J., & Gutiérrez-de-Terán, H. (2019). QligFEP: an automated workflow for small molecule free energy calculations in Q. Journal of Cheminformatics, 11(1). https://doi.org/10.1186/s13321-019-0348-5

Jespers, W., Schiedel, A. C., Heitman, L. H., Cooke, R. M., Kleene, L., van Westen, G. J. P., Gloriam, D. E., Müller, C. E., Sotelo, E., & Gutiérrez-de-Terán, H. (2018). Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms. Trends in Pharmacological Sciences, 39(1), 75–89. https://doi.org/10.1016/j.tips.2017.11.001

Shamsudin, Y., Gutiérrez-de-Terán, H., & Åqvist, J. (2018). Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs. Biochemistry, 57(7), 1236–1248. https://doi.org/10.1021/acs.biochem.7b01019

Vanga, S. R., Sävmarker, J., Ng, L., Larhed, M., Hallberg, M., Åqvist, J., Hallberg, A., Chai, S. Y., & Gutiérrez-de-Terán, H. (2018). Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides. ACS Omega, 3(4), 4509–4521. https://doi.org/10.1021/acsomega.8b00595

Crespo, A., El Maatougui, A., Azuaje, J., Escalante, L., Majellaro, M., Loza, M. I., Brea, J., Cadavid, M. I., Gutiérrez-de-Terán, H., & Sotelo, E. (2017). Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A2B adenosine receptor antagonists. Chemistry of Heterocyclic Compounds, 53(3), 316–321. https://doi.org/10.1007/s10593-017-2054-4

Nøhr, A. C., Jespers, W., Shehata, M. A., Floryan, L., Isberg, V., Andersen, K. B., Åqvist, J., Gutiérrez-de-Terán, H., Bräuner-Osborne, H., & Gloriam, D. E. (2017). The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site. Scientific Reports, 7(1). https://doi.org/10.1038/s41598-017-01049-z

Azuaje, J., Jespers, W., Yaziji, V., Mallo, A., Majellaro, M., Caamaño, O., Loza, M. I., Cadavid, M. I., Brea, J., Åqvist, J., Sotelo, E., & Gutiérrez-de-Terán, H. (2017). Effect of Nitrogen Atom Substitution in A3Adenosine Receptor Binding:N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists. Journal of Medicinal Chemistry, 60(17), 7502–7511. https://doi.org/10.1021/acs.jmedchem.7b00860

Jespers, W., Oliveira, A., Prieto-Díaz, R., Majellaro, M., Åqvist, J., Sotelo, E., & Gutiérrez-de-Terán, H. (2017). Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors. Molecules, 22(11), 1945. https://doi.org/10.3390/molecules22111945

Vasile, S., Esguerra, M., Jespers, W., Oliveira, A., Sallander, J., Åqvist, J., & Gutiérrez-de-Terán, H. (2017). Characterization of Ligand Binding to GPCRs Through Computational Methods. Computational Methods for GPCR Drug Discovery, 23–44. https://doi.org/10.1007/978-1-4939-7465-8_2

Diwakarla, S., Nylander, E., Grönbladh, A., Vanga, S. R., Shamsudin, Y., 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, S. Y., & Hallberg, M. (2016). Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures. ACS Chemical Neuroscience, 7(10), 1383–1392. https://doi.org/10.1021/acschemneuro.6b00146

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. https://doi.org/10.1093/nar/gkw403

Rodríguez, A., Guerrero, A., Gutierrez-de-Terán, H., Rodríguez, D., Brea, J., Loza, M. I., Rosell, G., & Pilar Bosch, M. (2015). New selective A2Aagonists and A3antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies. MedChemComm, 6(6), 1178–1185. https://doi.org/10.1039/c5md00086f

Yaziji, V., Rodríguez, D., Coelho, A., García-Mera, X., El Maatougui, A., Brea, J., Loza, M. I., Cadavid, M. I., Gutiérrez-de-Terán, H., & Sotelo, E. (2013). Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold. European Journal of Medicinal Chemistry, 59, 235–242. https://doi.org/10.1016/j.ejmech.2012.11.010

Rodriguez, D., & Gutierrez-de-Teran, H. (2013). Computational Approaches for Ligand Discovery and Design in Class-A G Protein- Coupled Receptors. Current Pharmaceutical Design, 19(12), 2216–2236. https://doi.org/10.2174/1381612811319120009

Gutiérrez-de-Terán, H., Bello, X., & Rodríguez, D. (2013). Characterization of the dynamic events of GPCRs by automated computational simulations. Biochemical Society Transactions, 41(1), 205–212. https://doi.org/10.1042/bst20120287

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. Portico. https://doi.org/10.1002/minf.201100162

Rodríguez, D., & Gutiérrez‐de‐Terán, H. (2012). Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor. Proteins: Structure, Function, and Bioinformatics, 80(8), 1919–1928. Portico. https://doi.org/10.1002/prot.24099

Pazos, E., Pérez, M., Gutiérrez-de-Terán, H., Orzáez, M., Guevara, T., Mascareñas, J. L., & Vázquez, M. E. (2011). Rational design of a cyclin A fluorescent peptide sensor. Organic & Biomolecular Chemistry, 9(22), 7629. https://doi.org/10.1039/c1ob06009k

Rodríguez, D., Piñeiro, Á., & Gutiérrez-de-Terán, H. (2011). Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors. Biochemistry, 50(19), 4194–4208. https://doi.org/10.1021/bi200100t

Fällmar, H., Åkerberg, H., Gutiérrez-de-Terán, H., Lundell, I., Mohell, N., & Larhammar, D. (2011). Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes. Neuropeptides, 45(4), 293–300. https://doi.org/10.1016/j.npep.2011.05.006

Díaz, L., Bujons, J., Delgado, A., Gutiérrez-de-Terán, H., & Åqvist, J. (2011). Computational Prediction of Structure−Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. Journal of Chemical Information and Modeling, 51(3), 601–611. https://doi.org/10.1021/ci100453a

Gutiérrez-de-Terán, H., & Åqvist, J. (2011). Linear Interaction Energy: Method and Applications in Drug Design. Computational Drug Discovery and Design, 305–323. https://doi.org/10.1007/978-1-61779-465-0_20

Varin, T., Gutiérrez‐de‐Terán, H., Castro, M., Brea, J., Fabis, F., Dauphin, F., Åqvist, J., Lepailleur, A., Perez, P., Burgueño, J., Vela, J. M., Loza, M. I., & Rodrigo, J. (2010). Phe369(7.38) at human 5‐HT7receptors confers interspecies selectivity to antagonists and partial agonists. British Journal of Pharmacology, 159(5), 1069–1081. Portico. https://doi.org/10.1111/j.1476-5381.2009.00481.x

Åkerberg, H., Fällmar, H., Sjödin, P., Boukharta, L., Gutiérrez-de-Terán, H., Lundell, I., Mohell, N., & Larhammar, D. (2010). Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions. Regulatory Peptides, 163(1–3), 120–129. https://doi.org/10.1016/j.regpep.2010.04.011

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. (2010). In silico directed chemical probing of the adenosine receptor family. Bioorganic & Medicinal Chemistry, 18(9), 3043–3052. https://doi.org/10.1016/j.bmc.2010.03.048

Rodríguez-Rodríguez, C., Rimola, A., Rodríguez-Santiago, L., Ugliengo, P., Álvarez-Larena, Á., Gutiérrez-de-Terán, H., Sodupe, M., & González-Duarte, P. (2010). Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level. Chemical Communications, 46(7), 1156. https://doi.org/10.1039/b912396b

Yaziji, V., Rodríguez, D., Gutiérrez-de-Terán, H., Coelho, A., Caamaño, O., García-Mera, X., Brea, J., Loza, M. I., Cadavid, M. I., & Sotelo, E. (2010). Pyrimidine Derivatives as Potent and Selective A3Adenosine Receptor Antagonists. Journal of Medicinal Chemistry, 54(2), 457–471. https://doi.org/10.1021/jm100843z

Orrling, K. M., Marzahn, M. R., Gutiérrez-de-Terán, H., Åqvist, J., Dunn, B. M., & Larhed, M. (2009). α-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases. Bioorganic & Medicinal Chemistry, 17(16), 5933–5949. https://doi.org/10.1016/j.bmc.2009.06.065

Gutiérrez‐de‐Terán, H., Correia, C., Rodríguez, D., Carvalho, M. A., Brea, J., Cadavid, M. I., Loza, M. I., Proença, M. F., & Areias, F. (2009). Identification of Novel Scaffolds from an Original Chemical Library as Potential Antipsychotics. QSAR & Combinatorial Science, 28(8), 856–860. Portico. https://doi.org/10.1002/qsar.200860198

Michino, M., Abola, E., Brooks, C. L., Dixon, J. S., Moult, J., & Stevens, R. C. (2009). Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. Nature Reviews Drug Discovery, 8(6), 455–463. https://doi.org/10.1038/nrd2877

Blanco-Arias, P., Einholm, A. P., Mamsa, H., Concheiro, C., Gutierrez-de-Teran, H., Romero, J., Toustrup-Jensen, M. S., Carracedo, A., Jen, J. C., Vilsen, B., & Sobrido, M.-J. (2009). A C-terminal mutation of ATP1A3 underscores the crucial role of sodium affinity in the pathophysiology of rapid-onset dystonia-parkinsonism. Human Molecular Genetics, 18(13), 2370–2377. https://doi.org/10.1093/hmg/ddp170

Martínez, A., Gutiérrez-de-Terán, H., Brea, J., Raviña, E., Loza, M. I., Cadavid, M. I., Sanz, F., Vidal, B., Segarra, V., & Sotelo, E. (2008). Synthesis, adenosine receptor binding and 3D-QSAR of 4-substituted 2-(2′-furyl)-1,2,4-triazolo[1,5-a]quinoxalines. Bioorganic & Medicinal Chemistry, 16(4), 2103–2113. https://doi.org/10.1016/j.bmc.2007.10.103

Bjelic, S., Nervall, M., Gutiérrez-de-Terán, H., Ersmark, K., Hallberg, A., & Åqvist, J. (2007). Computational inhibitor design against malaria plasmepsins. Cellular and Molecular Life Sciences, 64(17), 2285–2305. https://doi.org/10.1007/s00018-007-7102-2

Gutiérrez-de-Terán, H., Nervall, M., Ersmark, K., Liu, P., Janka, L. K., Dunn, B., Hallberg, A., & Åqvist, J. (2006). Inhibitor Binding to the Plasmepsin IV Aspartic Protease from Plasmodium falciparum. Biochemistry, 45(35), 10529–10541. https://doi.org/10.1021/bi0609669

Gutiérrez-de-Terán, H., Nervall, M., Dunn, B. M., Clemente, J. C., & Åqvist, J. (2006). Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor. FEBS Letters, 580(25), 5910–5916. Portico. https://doi.org/10.1016/j.febslet.2006.09.057

Barbany, M., Terán, H. G., Sanz, F., & Villà‐Freixa, J. (2004). Towards a MIP‐based alignment and docking in computer‐aided drug design. Proteins: Structure, Function, and Bioinformatics, 56(3), 585–594. Portico. https://doi.org/10.1002/prot.20153

Gutiérrez‐de‐Terán, H., Centeno, N. B., Pastor, M., & Sanz, F. (2004). Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site. Proteins: Structure, Function, and Bioinformatics, 54(4), 705–715. Portico. https://doi.org/10.1002/prot.10617

Gutiérrez‐de‐Terán, H., Pastor, M., Centeno, N. B., Åqvist, J., & Sanz, F. (2004). Comparative Analysis of Putative Agonist‐Binding Modes in the Human A1 Adenosine Receptor. ChemBioChem, 5(6), 841–849. Portico. https://doi.org/10.1002/cbic.200300817

Fontaine, F., Pastor, M., Gutiérrez-de-Terán, H., Lozano, J. J., & Sanz, F. (2003). Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries. Molecular Diversity, 6(2), 135–147. https://doi.org/10.1023/b:modi.0000006840.89805.e1

Barbany, M., Gutiérrez‐de‐Terán, H., Sanz, F., Villà‐Freixa, J., & Warshel, A. (2003). On the Generation of Catalytic Antibodies by Transition State Analogues. ChemBioChem, 4(4), 277–285. Portico. https://doi.org/10.1002/cbic.200390048

Gutierrez-de-Teran, H., Lozano, J., Segarra, V., & Sanz, F. (2002). Molecular Diversity Sample Generation on the Basis of Quantum-Mechanical Computations and Principal Component Analysis. Combinatorial Chemistry & High Throughput Screening, 5(1), 49–57. https://doi.org/10.2174/1386207023330543

Rodrigo, J., Barbany, M., Gutiérrez-de-Terán, H., Centeno, N. B., de-Càceres, M., Dezi, C., Fontaine, F., Lozano, J. J., Pastor, M., Villà, J., & Sanz, F. (2002). Comparison of biomolecules on the basis of Molecular Interaction Potentials. Journal of the Brazilian Chemical Society, 13(6), 795–799. https://doi.org/10.1590/s0103-50532002000600010

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