Jespers W - Search Results

1

Free energy calculations of RNA interactions.

Lind C, Esguerra M, Jespers W, Satpati P, Gutierrez-de-Terán H, Åqvist J. Lind C, et al. Among authors: jespers w. Methods. 2019 Jun 1;162-163:85-95. doi: 10.1016/j.ymeth.2019.02.014. Epub 2019 Feb 19. Methods. 2019. PMID: 30794905 Review.

2

Free Energy Calculations for Protein-Ligand Binding Prediction.

Jespers W, Åqvist J, Gutiérrez-de-Terán H. Jespers W, et al. Methods Mol Biol. 2021;2266:203-226. doi: 10.1007/978-1-0716-1209-5_12. Methods Mol Biol. 2021. PMID: 33759129 Review.

3

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

Jespers W, Esguerra M, Åqvist J, Gutiérrez-de-Terán H. Jespers W, et al. J Cheminform. 2019 Apr 2;11(1):26. doi: 10.1186/s13321-019-0348-5. J Cheminform. 2019. PMID: 30941533 Free PMC article.

4

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

Jandova Z, Jespers W, Sotelo E, Gutiérrez-de-Terán H, Oostenbrink C. Jandova Z, et al. Among authors: jespers w. Int J Mol Sci. 2019 Jul 16;20(14):3499. doi: 10.3390/ijms20143499. Int J Mol Sci. 2019. PMID: 31315296 Free PMC article.

5

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. Jespers W, et al. J Chem Theory Comput. 2019 Oct 8;15(10):5461-5473. doi: 10.1021/acs.jctc.9b00538. Epub 2019 Sep 4. J Chem Theory Comput. 2019. PMID: 31436990

6

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

Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E, Gutiérrez-de-Terán H. Jespers W, et al. Angew Chem Int Ed Engl. 2020 Sep 14;59(38):16536-16543. doi: 10.1002/anie.202003788. Epub 2020 Jul 22. Angew Chem Int Ed Engl. 2020. PMID: 32542862 Free PMC article.

7

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

Jespers W, Heitman LH, IJzerman AP, Sotelo E, van Westen GJP, Åqvist J, Gutiérrez-de-Terán H. Jespers W, et al. PLoS Comput Biol. 2021 Nov 24;17(11):e1009152. doi: 10.1371/journal.pcbi.1009152. eCollection 2021 Nov. PLoS Comput Biol. 2021. PMID: 34818333 Free PMC article.

8

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. Jespers W, et al. Molecules. 2017 Nov 10;22(11):1945. doi: 10.3390/molecules22111945. Molecules. 2017. PMID: 29125553 Free PMC article.

9

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. Vasile S, et al. Among authors: jespers w. Methods Mol Biol. 2018;1705:23-44. doi: 10.1007/978-1-4939-7465-8_2. Methods Mol Biol. 2018. PMID: 29188557

10

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. Azuaje J, et al. Among authors: jespers w. J Med Chem. 2017 Sep 14;60(17):7502-7511. doi: 10.1021/acs.jmedchem.7b00860. Epub 2017 Aug 21. J Med Chem. 2017. PMID: 28792759

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