Hugo Gutierrez de Teran

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site

Alencar Araripe, David; Díaz-Holguin, Alejandro; Poso, Antti; van Westen, Gerard J. P. et al.

Ingår i Journal of Chemical Information and Modeling, s. 3164-3172, 2026

• DOI för Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
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New high affinity AT2 receptor ligands comprising a 2-methyl substituted phenylthiophene scaffold

Gising, Johan; Wannberg, Johan; Isaksson, Rebecka; Sallander, Jessica et al.

Ingår i Bioorganic & Medicinal Chemistry, 2026

• DOI för New high affinity AT2 receptor ligands comprising a 2-methyl substituted phenylthiophene scaffold
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An Integrative Biophysical and Computational Workflow Uncovers New Allosteric Sites and Modulators of the Human A2A Adenosine Receptor

Prudent, Renaud; Ray, Arka P.; Thakur, Naveen; Moreno, Alexis et al.

Ingår i ACS Chemical Biology, s. 1025-1037, 2026

• DOI för An Integrative Biophysical and Computational Workflow Uncovers New Allosteric Sites and Modulators of the Human A2A Adenosine Receptor

Benzylhydroxamic Acids as IRAP Inhibitors: Sulfonamide Variations

Beveridge, Julia; Söderström, Marcus; Balestri, Lorenzo; Prieto-Díaz, Rubén et al.

Ingår i Synlett, s. 2666-2670, 2025

• DOI för Benzylhydroxamic Acids as IRAP Inhibitors: Sulfonamide Variations
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Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Conflitti, Paolo; Lyman, Edward; Sansom, Mark S. P.; Hildebrand, Peter W. et al.

Ingår i Nature reviews. Drug discovery, s. 251-275, 2025

• DOI för Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site

Alencar Araripe, David; Díaz-Holguin, Alejandro; Poso, Antti; van Westen, Gerard J. P. et al.

Ingår i Journal of Chemical Information and Modeling, s. 3164-3172, 2026

• DOI för Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
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New high affinity AT2 receptor ligands comprising a 2-methyl substituted phenylthiophene scaffold

Gising, Johan; Wannberg, Johan; Isaksson, Rebecka; Sallander, Jessica et al.

Ingår i Bioorganic & Medicinal Chemistry, 2026

• DOI för New high affinity AT2 receptor ligands comprising a 2-methyl substituted phenylthiophene scaffold
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An Integrative Biophysical and Computational Workflow Uncovers New Allosteric Sites and Modulators of the Human A2A Adenosine Receptor

Prudent, Renaud; Ray, Arka P.; Thakur, Naveen; Moreno, Alexis et al.

Ingår i ACS Chemical Biology, s. 1025-1037, 2026

• DOI för An Integrative Biophysical and Computational Workflow Uncovers New Allosteric Sites and Modulators of the Human A2A Adenosine Receptor

Benzylhydroxamic Acids as IRAP Inhibitors: Sulfonamide Variations

Beveridge, Julia; Söderström, Marcus; Balestri, Lorenzo; Prieto-Díaz, Rubén et al.

Ingår i Synlett, s. 2666-2670, 2025

• DOI för Benzylhydroxamic Acids as IRAP Inhibitors: Sulfonamide Variations
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Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist

Tandaric, Tana; Gutiérrez-de-Terán, Hugo

Ingår i Journal of Physical Chemistry B, s. 886-899, 2025

• DOI för Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist
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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

Aranda-Garcia, David; Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; Garcia-Recio, Adrian et al.

Ingår i Nature Communications, 2025

• DOI för Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways
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N-(Heteroaryl)thiophene sulfonamides as angiotensin AT2 receptor ligands

Wannberg, Johan; Gising, Johan; Henriksson, Martin; Vo, Duc Duy et al.

Ingår i European Journal of Medicinal Chemistry, 2024

• DOI för N-(Heteroaryl)thiophene sulfonamides as angiotensin AT2 receptor ligands
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Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach

Anazia, Kara; Koenekoop, Lucien; Ferre, Guillaume; Petracco, Enzo et al.

Ingår i Journal of Biological Chemistry, 2024

• DOI för Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach
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Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

van den Broek, Remco L.; Bello, Xabier; Küpper, Rebecca V.; van Westen, Gerard J. P. et al.

Ingår i Bioinformatics, 2024

• DOI för Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell
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Benzylhydroxamic acids as inhibitors of insulin regulated aminopeptidase (IRAP)

Beveridge, Julia; Söderström, Marcus; Prieto-Díaz, Rubén; Gutierrez-de-Teran, Hugo et al.

Ingår i European Journal of Medicinal Chemistry Reports, 2024

• DOI för Benzylhydroxamic acids as inhibitors of insulin regulated aminopeptidase (IRAP)
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Exploring Biginelli-based scaffolds as A_2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents

Prieto-Diaz, Ruben; Fojo-Carballo, Hugo; Majellaro, Maria; Tandaric, Tana et al.

Ingår i Biomedicine and Pharmacotherapy, 2024

• DOI för Exploring Biginelli-based scaffolds as A_2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents
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Exploring the Effect of Halogenation in a Series of Potent and Selective A_2B Adenosine Receptor Antagonists

Prieto-Díaz, Rubén; González-Gómez, Manuel; Fojo-Carballo, Hugo; Azuaje, Jhonny et al.

Ingår i Journal of Medicinal Chemistry, s. 890-912, 2023

• DOI för Exploring the Effect of Halogenation in a Series of Potent and Selective A_2B Adenosine Receptor Antagonists
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Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists

Val, Cristina; Rodriguez-Garcia, Carlos; Prieto-Diaz, Ruben; Crespo, Abel et al.

Ingår i Journal of Medicinal Chemistry, s. 2091-2106, 2022

• DOI för Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists
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Slow conformational dynamics of the human A(2A) adenosine receptor are temporally ordered

Wei, Shushu; Thakur, Naveen; Ray, Arka P.; Jin, Beining et al.

Ingår i Structure, s. 329, 2022

• DOI för Slow conformational dynamics of the human A(2A) adenosine receptor are temporally ordered

Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

Bongers, B. J.; Gonzalez, M. Gorostiola; Wang, X.; van Vlijmen, H. W. T. et al.

Ingår i Scientific Reports, 2022

• DOI för Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors
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Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists

Miranda-Pastoriza, Dario; Bernardez, Rodrigo; Azuaje, Jhonny; Prieto-Diaz, Ruben et al.

Ingår i ACS Medicinal Chemistry Letters, s. 243-249, 2022

• DOI för Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists
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A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Tay, Apple Hui Min; Prieto-Diaz, Ruben; Neo, Shiyong; Tong, Le et al.

Ingår i Journal for ImmunoTherapy of Cancer, 2022

• DOI för A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
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Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines

Cruz-Lopez, Olga; Ner, Matilde; Nerin-Fonz, Francho; Jimenez-Martinez, Yaiza et al.

Ingår i Journal of Enzyme Inhibition and Medicinal Chemistry, s. 1553-1563, 2021

• DOI för Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines
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Potent and Subtype-Selective Dopamine D-2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

Mallo-Abreu, Ana; Reyes-Resina, Irene; Azuaje, Jhonny; Franco, Rafael et al.

Ingår i Journal of Medicinal Chemistry, s. 8710-8726, 2021

• DOI för Potent and Subtype-Selective Dopamine D-2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

Physiological, Pathological Roles and Pharmacology of Insulin Regulated Aminopeptidase: Editorial

Chai, Siew Yeen; Gutiérrez-de-Terán, Hugo; Stratikos, Efstratios

Ingår i Frontiers in Molecular Biosciences, 2021

• DOI för Physiological, Pathological Roles and Pharmacology of Insulin Regulated Aminopeptidase: Editorial
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Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-based Inhibitors

Reddy Vanga, Sudarsana; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Ingår i Frontiers in Molecular Biosciences, 2021

• DOI för Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-based Inhibitors
• Ladda ner fulltext (pdf) av Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-based Inhibitors

Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition

Wang, Xuesong; Jespers, Willem; Prieto-Diaz, Ruben; Majellaro, Maria et al.

Ingår i Scientific Reports, 2021

• DOI för Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

Jespers, Willem; Heitman, Laura H.; IJzerman, Adriaan P.; Sotelo, Eddy et al.

Ingår i PloS Computational Biology, 2021

• DOI för Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
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N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands

Wannberg, Johan; Gising, Johan; Lindman, Jens; Salander, Jessica et al.

Ingår i Bioorganic & Medicinal Chemistry, 2021

• DOI för N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands

Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

Gao, Yongzhi; van Haren, Matthijs J.; Buijs, Ned; Innocenti, Paolo et al.

Ingår i Journal of Medicinal Chemistry, s. 12938-12963, 2021

• DOI för Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics
• Ladda ner fulltext (pdf) av Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition

Majellaro, María; Jespers, Willem; Crespo, Abel; Núñez, María J. et al.

Ingår i Journal of Medicinal Chemistry, s. 458-480, 2021

• DOI för 3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

Jespers, Willem; Verdon, Gregory; Azuaje, Jhonny; Majellaro, Maria et al.

Ingår i Angewandte Chemie International Edition, s. 16536-16543, 2020

• DOI för X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

GPCRmd uncovers the dynamics of the 3D-GPCRome

Rodriguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna K. S.; Aranda-Garcia, David et al.

Ingår i Nature Methods, s. 777-787, 2020

• DOI för GPCRmd uncovers the dynamics of the 3D-GPCRome

Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A(2B) Adenosine Receptor Antagonists

Mallo-Abreu, Ana; Prieto-Diaz, Ruben; Jespers, Willem; Azuaje, Jhonny et al.

Ingår i Journal of Medicinal Chemistry, s. 7721-7739, 2020

• DOI för Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A(2B) Adenosine Receptor Antagonists

Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists

Vasile, Silvana; Hallberg, Anders; Sallander, Jessica; Hallberg, Mathias et al.

Ingår i Biomolecules, 2020

• DOI för Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists
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Full length article Characterization of cancer -related somatic mutations in the adenosine A 2B receptor

Wang, Xuesong; Jespers, Willem; Bongers, Brandon J.; Jansen, Maria C. C. Habben et al.

Ingår i European Journal of Pharmacology, 2020

• DOI för Full length article Characterization of cancer -related somatic mutations in the adenosine A 2B receptor

Macrocyclic Peptidomimetics as Inhibitors of Insulin-Regulated Aminopeptidase (IRAP)

Barlow, Nicholas; Reddy Vanga, Sudarsana; Sävmarker, Jonas; Sandström, Anja et al.

Ingår i RSC Medicinal chemistry, s. 234-244, 2020

• DOI för Macrocyclic Peptidomimetics as Inhibitors of Insulin-Regulated Aminopeptidase (IRAP)

Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors

Engen, Karin; Reddy Vanga, Sudarsana; Lundbäck, Thomas; Agalo, Faith et al.

Ingår i ChemistryOpen, s. 325-337, 2020

• DOI för Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors
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Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R

Shebanits, Kateryna; Vasile, Silvana; Xu, Bo; Gutiérrez-de-Terán, Hugo et al.

Ingår i Neuropeptides, 2019

• DOI för Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R
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Free energy calculations of RNA interactions

Lind, Christoffer; Esguerra, Mauricio; Jespers, Willem; Satpati, Priyadarshi et al.

Ingår i Methods, s. 85-95, 2019

• DOI för Free energy calculations of RNA interactions

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

Jespers, Willem; Esguerra, Mauricio; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Ingår i Journal of Cheminformatics, 2019

• DOI för QligFEP: an automated workflow for small molecule free energy calculations in Q
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QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

Jespers, Willem; Isaksen, Geir V; Andberg, Tor A H; Vasile, Silvana et al.

Ingår i Journal of Chemical Theory and Computation, s. 5461-5473, 2019

• DOI för QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

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

Isaksson, Rebecka; Lindman, Jens; Wannberg, Johan; Sallander, Jessica et al.

Ingår i ChemistryOpen, s. 114-125, 2019

• DOI för A Series of Analogues to the AT₂R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode
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Inhibition of translation termination by small molecules targeting ribosomal release factors

Ge, Xueliang; Oliveira, Ana; Hjort, Karin; Bergfors, Terese et al.

Ingår i Scientific Reports, 2019

• DOI för Inhibition of translation termination by small molecules targeting ribosomal release factors
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Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists

Jandova, Zuzana; Jespers, Willem; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo et al.

Ingår i International Journal of Molecular Sciences, 2019

• DOI för Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists
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Trifluorinated Pyrimidine-Based A(2B) Antagonists: Optimization and Evidence of Stereospecific Recognition

Mallo-Abreu, Ana; Majellaro, Maria; Jespers, Willem; Azuaje, Jhonny et al.

Ingår i Journal of Medicinal Chemistry, s. 9315-9330, 2019

• DOI för Trifluorinated Pyrimidine-Based A(2B) Antagonists: Optimization and Evidence of Stereospecific Recognition

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

Reddy Vanga, Sudarsana; Sävmarker, Jonas; Ng, Leelee; Larhed, Mats et al.

Ingår i ACS Omega, s. 4509-4521, 2018

• DOI för Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides
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Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica

Stern, Ana Laura; Van der Verren, Sander Egbert; Kanchugal Puttaswamy, Sandesh; Näsvall, Joakim et al.

Ingår i Journal of Biological Chemistry, s. 11481-11490, 2018

• DOI för Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica
• Ladda ner fulltext (pdf) av Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica

Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y-₂ Receptor

Xu, Bo; Vasile, Silvana; Østergaard, Søren; Paulsson, Johan F. et al.

Ingår i Molecular Pharmacology, s. 323-334, 2018

• DOI för Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y-₂ Receptor
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Molecular mechanisms in the selectivity of nonsteroidal anti-inflammatory drugs

Shamsudin, Yasmin; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Ingår i Biochemistry, s. 1236-1248, 2018

• DOI för Molecular mechanisms in the selectivity of nonsteroidal anti-inflammatory drugs

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

Jespers, Willem; Oliveira, Ana; Prieto-Diaz, Ruben; Majellaro, Maria et al.

Ingår i Molecules, 2017

• DOI för Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors
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Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations

Shamsudin, Yasmin; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Ingår i Biochemistry, s. 1911-1920, 2017

• DOI för Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations

3-Oxopyridazin-5-yl-Chalcone Hybrids: Potent Antiplatelet Agents That Prevent Glycoprotein IIb/IIIa Activation

El Maatougui, Abdelaziz; Yanez, Matilde; Crespo, Abel; Fraiz, Nuria et al.

Ingår i ChemistrySelect, s. 4920-4933, 2017

• DOI för 3-Oxopyridazin-5-yl-Chalcone Hybrids: Potent Antiplatelet Agents That Prevent Glycoprotein IIb/IIIa Activation

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

Nohr, Anne Cathrine; Jespers, Willem; Shehata, Mohamed A.; Floryan, Leonard et al.

Ingår i Scientific Reports, 2017

• DOI för The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site
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Effect of Nitrogen Atom Substitution in A(3) Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

Azuaje, Jhonny; Jespers, Willem; Yaziji, Vicente; Mallo, Ana et al.

Ingår i Journal of Medicinal Chemistry, s. 7502-7511, 2017

• DOI för Effect of Nitrogen Atom Substitution in A(3) Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

Enantiospecific Recognition at the A(2B) Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

Carbajales, Carlos; Azuaje, Jhonny; Oliveira, Ana; Loza, Maria I. et al.

Ingår i Journal of Medicinal Chemistry, s. 3372-3382, 2017

• DOI för Enantiospecific Recognition at the A(2B) Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A(2B) adenosine receptor antagonists

Crespo, Abel; El Maatougui, Abdelaziz; Azuaje, Jhonny; Escalante, Luz et al.

Ingår i Chemistry of Heterocyclic Compounds, s. 316-321, 2017

• DOI för Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A(2B) adenosine receptor antagonists

Binding to and Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Macrocyclic Disulfides Enhances Spine Density

Diwakarla, Shanti; Nylander, Erik; Grönbladh, Alfhild; Reddy Vanga, Sudarsana et al.

Ingår i Molecular Pharmacology, s. 413-424, 2016

• DOI för Binding to and Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Macrocyclic Disulfides Enhances Spine Density

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

Diwakarla, Shanti; Nylander, Erik; Grönbladh, Alfhild; Vanga, Sudarsana Reddy et al.

Ingår i ACS Chemical Neuroscience, s. 1383-1392, 2016

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

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

Sallander, Jessica; Wallinder, Charlotta; Hallberg, Anders; Åqvist, Johan et al.

Ingår i Bioorganic & Medicinal Chemistry Letters, s. 1355-1359, 2016

• DOI för Structural determinants of subtype selectivity and functional activity of angiotensin II receptors

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

Agullo, Luis; Buch, Ignasi; Gutierrez-de-Teran, Hugo; Garcia-Dorado, David et al.

Ingår i Proteins, s. 1534-1548, 2016

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

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

Bharate, Sandip B.; Singh, Baljinder; Kachler, Sonja; Oliveira, Ana et al.

Ingår i Journal of Medicinal Chemistry, s. 5922-5928, 2016

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

Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes

El Maatougui, Abdelaziz; Azuaje, Jhonny; Gonzalez-Gomez, Manuel; Miguez, Gabriel et al.

Ingår i Journal of Medicinal Chemistry, s. 1967-1983, 2016

• DOI för Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes

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

Esguerra, Mauricio; Siretskiy, Alexey; Bello, Xabier; Sallander, Jessica et al.

Ingår i Nucleic Acids Research, 2016

• DOI för GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors
• Ladda ner fulltext (pdf) av GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

Understanding ligand binding and receptor selectivity through molecular simulations

de Teran, Hugo Gutierrez

Ingår i European Biophysics Journal, 2015

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

Shamsudin, Yasmin; Kazemi, Masoud; Gutierrez-de-Teran, Hugo; Åqvist, Johan

Ingår i Biochemistry, s. 7283-7291, 2015

• DOI för Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1

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

Keränen, Henrik; Åqvist, Johan; Gutierrez-de-Teran, Hugo

Ingår i Chemical Communications, s. 3522-3525, 2015

• DOI för Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding

Sodium Ion Binding Pocket Mutations and Adenosine A(2A) Receptor Function

Massink, Arnault; Gutierrez-de-Teran, Hugo; Lenselink, Eelke B.; Zacarias, Natalia V. Ortiz et al.

Ingår i Molecular Pharmacology, s. 305-313, 2015

• DOI för Sodium Ion Binding Pocket Mutations and Adenosine A(2A) Receptor Function

New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

Rodriguez, Anna; Guerrero, Angel; Gutierrez de Teran, Hugo; Rodriguez, David et al.

Ingår i MedChemComm, s. 1178-1185, 2015

• DOI för New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

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

Azuaje, Jhonny; Carbajales, Carlos; Gonzalez-Gomez, Manuel; Coelho, Alberto et al.

Ingår i Future Medicinal Chemistry, s. 1373-1380, 2015

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

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

Boukharta, Lars; Gutierréz de Terán, Hugo; Åqvist, Johan

Ingår i PloS Computational Biology, 2014

• DOI för Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors
• Ladda ner fulltext (pdf) av Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors

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

Serra-Vinardell, Jenny; Diaz, Lucia; Guitierrez-de Teran, Hugo; Sanchez-Olle, Gessarni et al.

Ingår i International Journal of Biochemistry and Cell Biology, s. 245-254, 2014

• DOI för Selective chaperone effect of aminocyclitol derivatives on G202R and other mutant glucocerebrosidases causing Gaucher disease

Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors

Shamsudin, Yasmin; Gutiérrez de Terán, Hugo; Boukharta, Lars; Åqvist, Johan

Ingår i Journal of Chemical Information and Modeling, s. 1488-1499, 2014

• DOI för Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors

Structure-Based Design of New KSP-Eg5 Inhibitors Assisted by a Targeted Multicomponent Reaction

Carbajales, Carlos; Prado, Miguel Angel; Gutierrez-de-Teran, Hugo; Cores, Angel et al.

Ingår i ChemBioChem, s. 1471-1480, 2014

• DOI för Structure-Based Design of New KSP-Eg5 Inhibitors Assisted by a Targeted Multicomponent Reaction

Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

Keränen, Henrik; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Ingår i PLOS ONE, 2014

• DOI för Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding
• Ladda ner fulltext (pdf) av Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

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

Gutierrez de Teran, Hugo

Ingår i Future Medicinal Chemistry, s. 251-254, 2014

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

Residue HIS264 in Extracellular Loop 3 of Adenosine A(2A) Receptor is Critical for the Kinetics of Ligand Binding

Rodriguez Carracedo, J.; de la Fuente Gonzalez, R. A.; Varela Lara, I; Brea Floriani, J. et al.

Ingår i Basic & Clinical Pharmacology & Toxicology, s. 22-22, 2014

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

Crespo, Abel; El Maatougui, Abdelaziz; Biagini, Pierfrancesco; Azuaje, Jhonny et al.

Ingår i ACS Medicinal Chemistry Letters, s. 1031-1036, 2013

• DOI för Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A(2B) Adenosine Receptor Antagonists

Mutagenesis and Computational Modeling of Human G‑Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY

Xu, Bo; Fällmar, Helena; Boukharta, Lars; Pruner, Jasna et al.

Ingår i Biochemistry, s. 7987-7998, 2013

• DOI för Mutagenesis and Computational Modeling of Human G‑Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY

The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A(2A) Adenosine G Protein-Coupled Receptor

Gutlerrez-de-Teran, Hugo; Massink, Arnault; Rodriguez, David; Liu, Wei et al.

Ingår i Structure, s. 2175-2185, 2013

• DOI för The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A(2A) Adenosine G Protein-Coupled Receptor

Characterization of the dynamic events of GPCRs by automated computational simulations

Gutierrez-de-Teran, Hugo; Bello, Xabier; Rodriguez, David

Ingår i Biochemical Society Transactions, s. 205-212, 2013

• DOI för Characterization of the dynamic events of GPCRs by automated computational simulations

Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to beta-Glucocerebrosidase

Diaz, Lucia; Bujons, Jordi; Delgado, Antonio; Gutierrez-de-Teran, Hugo et al.

Ingår i Journal of Chemical Information and Modeling, s. 601-611, 2011

• DOI för Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to beta-Glucocerebrosidase

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

Fällmar, Helena; Åkerberg, Helena; Gutiérrez-de-Terán, Hugo; Lundell, Ingrid et al.

Ingår i Neuropeptides, s. 293-300, 2011

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

Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions

Åkerberg, Helena; Fällmar, Helena; Sjödin, Paula; Boukharta, Lars et al.

Ingår i Regulatory Peptides, s. 120-129, 2010

• DOI för Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions

Phe369(7.38) at human 5-HT7 receptors confers interspecies selectivity to antagonists and partial agonists

Varin, Thibault; Gutierrez-de-Teran, Hugo; Castro, Marian; Brea, Jose et al.

Ingår i British Journal of Pharmacology, s. 1069-1081, 2010

• DOI för Phe369(7.38) at human 5-HT7 receptors confers interspecies selectivity to antagonists and partial agonists

α-Substituted Norstatines as the Transistion-State Mimic in Inhibitors of Multiple Digestive Vacuole Malaria Aspartic Proteases

Orrling, Kristina M.; Marzahn, Melissa; Gutiérrez-de-Terán, Hugo; Åqvist, Johan et al.

Ingår i Bioorganic & Medicinal Chemistry, s. 5933-5949, 2009

• DOI för α-Substituted Norstatines as the Transistion-State Mimic in Inhibitors of Multiple Digestive Vacuole Malaria Aspartic Proteases

Computational inhibitor design against malaria plasmepsins

Bjelic, Sinisa; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Ersmark, Karolina et al.

Ingår i Cellular and Molecular Life Sciences (CMLS), s. 2285-2305, 2007

• DOI för Computational inhibitor design against malaria plasmepsins

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Ersmark, Karolina; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Hamelink, Elizabeth et al.

Ingår i Biorganic & Medicinal Chemistry, s. 2197-2208, 2006

• DOI för Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

Gutiérrez-de-Terán, Hugo; Nervall, Martin; Dunn, Ben M.; Clemente, Jose C. et al.

Ingår i FEBS Letters, s. 5910-5916, 2006

• DOI för Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

Inhibitor binding to the Plasmepsin IV aspartic protease from Plasmodium falciparum

Gutiérrez-de-Terán, Hugo; Nervall, Martin; Ersmark, Karolina; Liu, Peng et al.

Ingår i Biochemistry, s. 10529-10541, 2006

• DOI för Inhibitor binding to the Plasmepsin IV aspartic protease from Plasmodium falciparum

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Ersmark, Karolina; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Hamelink, Elizabeth et al.

Ingår i Bioorganic & Medicinal Chemistry, s. 2197-2208, 2006

Comparative analysis of putative agonist-binding modes in the human A1 adenosine

Gutiérrez-de-Terán, Hugo; Pastor, Manuel; Centeno, Nuria B; Aqvist, Johan et al.

Ingår i Chembiochem, s. 841-9, 2004

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Conflitti, Paolo; Lyman, Edward; Sansom, Mark S. P.; Hildebrand, Peter W. et al.

Ingår i Nature reviews. Drug discovery, s. 251-275, 2025

• DOI för Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

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

Jespers, Willem; Schiedel, Anke C.; Heitman, Laura H.; Cooke, Robert M. et al.

Ingår i TIPS - Trends in Pharmacological Sciences, s. 75-89, 2018

• DOI för Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

Structure-Based Rational Design of Adenosine Receptor Ligands

Gutiérrez-de-Terán, Hugo; Sallander, Jessica; Sotelo, Eddy

Ingår i Current Topics in Medicinal Chemistry, s. 40-58, 2017

• DOI för Structure-Based Rational Design of Adenosine Receptor Ligands

Free energy calculations for protein-ligand binding prediction

Jespers, Willem; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Ingår i Protein-Ligand Interactions and Drug Design, s. 203-226, Springer Nature, 2021

• DOI för Free energy calculations for protein-ligand binding prediction

Characterization of Ligand Binding to GPCRs Through Computational Methods

Vasile, Silvana; Esguerra, Mauricio; Jespers, Willem; Oliveira, Ana et al.

Ingår i Computational Methods for GPCR Drug Discovery, s. 23-44, Humana Press, 2018

• DOI för Characterization of Ligand Binding to GPCRs Through Computational Methods

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A_2A Adenosine Receptor Antagonists

Jespers, Willem; Verdon, Grégory; Azuaje, Jhonny; Jhonny, Maria et al.

Predicting conformational selectivity in a prototypical GPCR

Jespers, Willem; Torres, Katherin; van Veen, Amber; Wang, Xuesong et al.