Publications 2016-2021

1. Interacting with GPCRs: using interaction fingerprints for virtual screening

Journal of Chemical Information and Modeling 56(10): 2053-2060 (2016)

Lenselink, Eelke B; Jespers, Willem; van Vlijmen, Herman WT; IJzerman, Adriaan P; van Westen, Gerard JP;

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

Scientific reports 7(1): 1128 (2017)

Nøhr, Anne Cathrine; Jespers, Willem; Shehata, Mohamed A; Floryan, Leonard; Isberg, Vignir; Andersen, Kirsten Bayer; Åqvist, Johan; Gutiérrez-de-Terán, Hugo; Bräuner-Osborne, Hans; Gloriam, David E;

3. Effect of nitrogen atom substitution in A3 adenosine receptor binding: N-(4, 6-diarylpyridin-2-yl) acetamides as potent and selective antagonists

Journal of Medicinal Chemistry 60(17): 7502-7511 (2017)

Azuaje, Jhonny; Jespers, Willem; Yaziji, Vicente; Mallo, Ana; Majellaro, Maria; Caamano, Olga; Loza, Maria I; Cadavid, Maria I; Brea, Jose; Åqvist, Johan;

4. Structure-based design of potent and selective ligands at the four adenosine receptors

Molecules 22(11): 1945 (2017)

Jespers, Willem; Oliveira, Ana; Prieto-Díaz, Rubén; Majellaro, María; Åqvist, Johan; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo;

5. Structural mapping of adenosine receptor mutations: ligand binding and signaling mechanisms

Trends in pharmacological sciences 39(1): 75-89 (2018)

Jespers, Willem; Schiedel, Anke C; Heitman, Laura H; Cooke, Robert M; Kleene, Lisa; van Westen, Gerard JP; Gloriam, David E; Müller, Christa E; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo;

6. Characterization of ligand binding to GPCRs through computational methods

Computational Methods for GPCR Drug Discovery 0(0): 23-44 (2018)

Vasile, Silvana; Esguerra, Mauricio; Jespers, Willem; Oliveira, Ana; Sallander, Jessica; Åqvist, Johan; Gutiérrez-de-Terán, Hugo;

7. Free energy calculations of RNA interactions

Methods 162(0): 85-95 (2019)

Lind, Christoffer; Esguerra, Mauricio; Jespers, Willem; Satpati, Priyadarshi; Gutierrez-de-Terán, Hugo; Åqvist, Johan;

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

Journal of cheminformatics 11(1): 26 (2019)

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

9. Free-energy calculations for bioisosteric modifications of A3 adenosine receptor antagonists

International Journal of Molecular Sciences 20(14): 3499 (2019)

Jandova, Zuzana; Jespers, Willem; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo; Oostenbrink, Chris;

10. QresFEP: an automated protocol for free energy calculations of protein mutations in Q

Journal of Chemical Theory and Computation 15(10): 5461-5473 (2019)

Jespers, Willem; Isaksen, Geir V; Andberg, Tor AH; Vasile, Silvana; van Veen, Amber; Åqvist, Johan; Brandsdal, Bjørn Olav; Gutiérrez-de-Terán, Hugo;

11. Trifluorinated pyrimidine-based A2B antagonists: Optimization and evidence of stereospecific recognition

Journal of Medicinal Chemistry 62(20): 9315-9330 (2019)

Mallo-Abreu, Ana; Majellaro, María; Jespers, Willem; Azuaje, Jhonny; Caamaño, Olga; García-Mera, Xerardo; Brea, José M; Loza, María I; Gutiérrez-de-Terán, Hugo; Sotelo, Eddy;

12. GPCRmd uncovers the dynamics of the 3D-GPCRome

Nature Methods 17(8): 777-787 (2020)

Rodríguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna KS; Aranda-García, David; Ramírez-Anguita, Juan Manuel; Stepniewski, Tomasz Maciej; Worp, Nathalie; Varela-Rial, Alejandro; Morales-Pastor, Adrián; Medel-Lacruz, Brian;

13. X‐ray crystallography and free energy calculations reveal the binding mechanism of A2A adenosine receptor antagonists

Angewandte Chemie International Edition 59(38): 16536-16543 (2020)

Jespers, Willem; Verdon, Grégory; Azuaje, Jhonny; Majellaro, Maria; Keränen, Henrik; García‐Mera, Xerardo; Congreve, Miles; Deflorian, Francesca; De Graaf, Chris; Zhukov, Andrei;

14. Characterization of cancer-related somatic mutations in the adenosine A2B receptor

European Journal of Pharmacology 880(0): 173126 (2020)

Wang, Xuesong; Jespers, Willem; Bongers, Brandon J; Jansen, Maria CC Habben; Stangenberger, Chantal M; Dilweg, Majlen A; Gutiérrez-de-Terán, Hugo; IJzerman, Adriaan P; Heitman, Laura H; van Westen, Gerard JP;

15. Theoretical infrared spectra: quantitative similarity measures and force fields

Journal of chemical theory and computation 16(5): 3307-3315 (2020)

Henschel, Henning; Andersson, Alfred T; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; Van der Spoel, David;

16. Free energy calculations of G protein-coupled receptor modulation: New methods and applications

nan 0(0): nan (2020)

Jespers, Willem;

17. Successive statistical and structure-based modeling to identify chemically novel kinase inhibitors

Journal of Chemical Information and Modeling 60(9): 4283-4295 (2020)

Burggraaff, Lindsey; Lenselink, Eelke B; Jespers, Willem; van Engelen, Jesper; Bongers, Brandon J; González, Marina Gorostiola; Liu, Rongfang; Hoos, Holger H; van Vlijmen, Herman WT; IJzerman, Adriaan P;

18. Nitrogen-walk approach to explore bioisosteric replacements in a series of potent A2B adenosine receptor antagonists

Journal of Medicinal Chemistry 63(14): 7721-7739 (2020)

Mallo-Abreu, Ana; Prieto-Díaz, Rubén; Jespers, Willem; Azuaje, Jhonny; Majellaro, Maria; Velando, Carmen; García-Mera, Xerardo; Caamaño, Olga; Brea, José; Loza, María I;

19. Novel cephalosporin conjugates display potent and selective inhibition of IMP type metallo-β-lactamases

nan 0(0): nan (2020)

Tehrani, Kamaleddin; Wade, Nicola; Mashayekhi, Vida; Brüchle, Nora; Jespers, Willem; Voskuil, Koen; Pesce, Diego; van Haren, Matthijs J; van Westen, Gerard; Martin, Nathaniel;

20. 3, 4-Dihydropyrimidin-2 (1 H)-ones as antagonists of the human A2B adenosine receptor: optimization, structure–activity relationship studies, and enantiospecific recognition

Journal of Medicinal Chemistry 64(1): 458-480 (2020)

Majellaro, María; Jespers, Willem; Crespo, Abel; Núñez, María J; Novio, Silvia; Azuaje, Jhonny; Prieto-Diaz, Ruben; Gioé, Claudia; Alispahic, Belma; Brea, José;

21. Free energy calculations for protein–ligand binding prediction

Protein-Ligand Interactions and Drug Design 0(0): 203-226 (2021)

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

22. Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

PLOS Computational Biology 17(11): e1009152 (2021)

Jespers, Willem; Heitman, Laura H; IJzerman, Adriaan P; Sotelo, Eddy; Van Westen, Gerard JP; Åqvist, Johan; Gutiérrez-de-Terán, Hugo;

23. Potent and subtype-selective dopamine D2 receptor biased partial agonists discovered via an Ugi-based approach

Journal of Medicinal Chemistry 64(12): 8710-8726 (2021)

Mallo-Abreu, Ana; Reyes-Resina, Irene; Azuaje, Jhonny; Franco, Rafael; García-Rey, Aitor; Majellaro, Maria; Miranda-Pastoriza, Darío; García-Mera, Xerardo; Jespers, Willem; Gutiérrez-de-Terán, Hugo;

24. Novel cephalosporin conjugates display potent and selective inhibition of imipenemase-type metallo-β-lactamases

Journal of Medicinal Chemistry 64(13): 9141-9151 (2021)

Tehrani, Kamaleddin HME; Wade, Nicola; Mashayekhi, Vida; Bruchle, Nora C; Jespers, Willem; Voskuil, Koen; Pesce, Diego; Van Haren, Matthijs J; Van Westen, Gerard JP; Martin, Nathaniel I;

25. Identification of V6. 51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition

Scientific Reports 11(1): 14171 (2021)

Wang, Xuesong; Jespers, Willem; Prieto-Díaz, Rubén; Majellaro, Maria; IJzerman, Adriaan P; Van Westen, Gerard JP; Sotelo, Eddy; Heitman, Laura H; Gutiérrez-de-Terán, Hugo;

26. Potent inhibition of nicotinamide N-methyltransferase by alkene-linked bisubstrate mimics bearing electron deficient aromatics

Journal of Medicinal Chemistry 64(17): 12938-12963 (2021)

Gao, Yongzhi; Van Haren, Matthijs J; Buijs, Ned; Innocenti, Paolo; Zhang, Yurui; Sartini, Davide; Campagna, Roberto; Emanuelli, Monica; Parsons, Richard B; Jespers, Willem;

27. Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

bioRxiv 0(0): 2021.10. 25.465693 (2021)

Bongers, BJ; González, M Gorostiola; Wang, X; van Vlijmen, HWT; Jespers, W; Gutiérrez-de-Terán, H; Ye, K; IJzerman, AP; Heitman, LH; van Westen, GJP;