Willem Jespers

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 19

Top Topics

Molecular Dynamics Simulations

Binding Protein

Capillary Electrophoresis

Top Venues

Journal of medicinal chemistry

ACS chemical biology

Journal of chemical theory and computation

Angewandte Chemie (International ed. in English)

This page only lists publications with an associated author ORCID identifier.

Publications

Bert L H Beerkens, Vasiliki Andrianopoulou, Xuesong Wang, Rongfang Liu, Gerard van Westen, Willem Jespers, Adriaan P IJzerman, Laura H Heitman, Laura H Heitman
N -Acyl- N -Alkyl Sulfonamide Probes for Ligand-Directed Covalent Labeling of GPCRs: The Adenosine A 2B Receptor as Case Study. ACS chemical biology 19 (7) (2024)
Bert L H Beerkens, Vasiliki Andrianopoulou, Xuesong Wang, Rongfang Liu, Gerard van Westen, Willem Jespers, Adriaan P IJzerman, Laura H Heitman, Laura H Heitman
N -Acyl- N -Alkyl Sulfonamide Probes for Ligand-Directed Covalent Labeling of GPCRs: The Adenosine A 2B Receptor as Case Study. ACS chemical biology (2024)
Bert L H Beerkens, Vasiliki Andrianopoulou, Xuesong Wang, Rongfang Liu, Gerard van Westen, Willem Jespers, Adriaan P IJzerman, Laura H Heitman, Laura H Heitman
N -Acyl- N -Alkyl Sulfonamide Probes for Ligand-Directed Covalent Labeling of GPCRs: The Adenosine A 2B Receptor as Case Study. ACS chemical biology 19 (7) (2024)
Majlen A Dilweg, Marina Gorostiola González, Martijn D de Ruiter, Nadine J Meijboom, Jacobus P D van Veldhoven, Rongfang Liu, Willem Jespers, Gerard van Westen, Laura H Heitman, Adriaan P IJzerman, Laura H Heitman
Exploring novel dilazep derivatives as hENT1 inhibitors and potentially covalent molecular tools. Purinergic signalling (2024)
Bert L H Beerkens, Vasiliki Andrianopoulou, Xuesong Wang, Rongfang Liu, Gerard van Westen, Willem Jespers, Adriaan P IJzerman, Laura H Heitman, Laura H Heitman
N -Acyl- N -Alkyl Sulfonamide Probes for Ligand-Directed Covalent Labeling of GPCRs: The Adenosine A 2B Receptor as Case Study. ACS chemical biology 19 (7) (2024)
Bert L H Beerkens, Inge M Snijders, Joep Snoeck, Rongfang Liu, Anton T J Tool, Sylvia E Le Dévédec, Willem Jespers, Taco W Kuijpers, Gerard van Westen, Laura H Heitman, Adriaan P IJzerman, Laura H Heitman
Development of an Affinity-Based Probe to Profile Endogenous Human Adenosine A 3 Receptor Expression . Journal of medicinal chemistry (2023)
Ana Mallo-Abreu, Irene Reyes-Resina, Jhonny Azuaje, Rafael Franco, Aitor García-Rey, Maria Majellaro, Darío Miranda-Pastoriza, Xerardo García-Mera, Willem Jespers, Hugo Gutiérrez-de-Terán, Gemma Navarro, Eddy Sotelo
Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach. Journal of medicinal chemistry 64 (12) (2021)
Willem Jespers, Laura H Heitman, Adriaan P IJzerman, Eddy Sotelo, Gerard J P van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLoS computational biology 17 (11) (2021)
Henning Henschel, Alfred T Andersson, Willem Jespers, Mohammad Mehdi Ghahremanpour, David van der Spoel
Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields. Journal of chemical theory and computation 16 (5) (2020)
Ana Mallo-Abreu, Rubén Prieto-Díaz, Willem Jespers, Jhonny Azuaje, Maria Majellaro, Carmen Velando, Xerardo García-Mera, Olga Caamaño, José Brea, María I Loza, Hugo Gutiérrez-de-Terán, Eddy Sotelo
Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists. Journal of medicinal chemistry 63 (14) (2020)
Lindsey Burggraaff, Eelke B Lenselink, Willem Jespers, Jesper van Engelen, Brandon J Bongers, Marina Gorostiola González, Rongfang Liu, Holger H Hoos, Herman W T van Vlijmen, Adriaan P IJzerman, Gerard van Westen
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. Journal of chemical information and modeling 60 (9) (2020)
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K S Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Tomasz Maciej Stepniewski, Nathalie Worp, Alejandro Varela-Rial, Adrián Morales-Pastor, Brian Medel-Lacruz, Gáspár Pándy-Szekeres, Eduardo Mayol, Toni Giorgino, Jens Carlsson, Xavier Deupi, Slawomir Filipek, Marta Filizola, José Carlos Gómez-Tamayo, Angel Gonzalez, Hugo Gutiérrez-de-Terán, Mireia Jiménez-Rosés, Willem Jespers, Jon Kapla, George Khelashvilli, Peter Kolb, Dorota Latek, Maria Marti-Solano, Pierre Matricon, Minos-Timotheos Matsoukas, Przemyslaw Miszta, Mireia Olivella, Laura Perez-Benito, Davide Provasi, Santiago Ríos, Iván R Torrecillas, Jessica Sallander, Agnieszka Sztyler, Silvana Vasile, Harel Weinstein, Ulrich Zachariae, Peter W Hildebrand, Gianni De Fabritiis, Ferran Sanz, David E Gloriam, Arnau Cordomi, Ramon Guixà-Gonzaléz, Jana Selent
GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8) (2020)
Willem Jespers, Grégory Verdon, Jhonny Azuaje, Maria Majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andrew S Doré, Jonathan S Mason, Johan Åqvist, Robert M Cooke, Eddy Sotelo, Hugo Gutiérrez-de-Terán
X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists. Angewandte Chemie (International ed. in English) 59 (38) (2020)
María Majellaro, Willem Jespers, Abel Crespo, María J Núñez, Silvia Novio, Jhonny Azuaje, Rubén Prieto-Díaz, Claudia Gioé, Belma Alispahic, José Brea, María I Loza, Manuel Freire-Garabal, Carlota Garcia-Santiago, Carlos Rodríguez-García, Xerardo García-Mera, Olga Caamaño, Christian Fernandez-Masaguer, F Javier Sardina, Angela Stefanachi, Abdelaziz El Maatougui, Ana Mallo-Abreu, Johan Åqvist, Hugo Gutiérrez-de-Terán, Eddy Sotelo
3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition. Journal of medicinal chemistry 64 (1) (2020)
Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
QligFEP: an automated workflow for small molecule free energy calculations in Q. Journal of cheminformatics 11 (1) (2019)
Zuzana Jandova, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán, Chris Oostenbrink
Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists. International journal of molecular sciences 20 (14) (2019)
Ana Mallo-Abreu, María Majellaro, Willem Jespers, Jhonny Azuaje, Olga Caamaño, Xerardo García-Mera, José M Brea, María I Loza, Hugo Gutiérrez-de-Terán, Eddy Sotelo
Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition. Journal of medicinal chemistry 62 (20) (2019)
Willem Jespers, Geir V Isaksen, Tor A H Andberg, Silvana Vasile, Amber van Veen, Johan Åqvist, Bjørn Olav Brandsdal, Hugo Gutiérrez-de-Terán
QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q. Journal of chemical theory and computation 15 (10) (2019)
Jhonny Azuaje, Willem Jespers, Vicente Yaziji, Ana Mallo, María Majellaro, Olga Caamaño, María I Loza, María I Cadavid, José Brea, Johan Åqvist, Eddy Sotelo, Hugo Gutiérrez-de-Terán
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) (2017)