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Alchemical Free Energy Calculations on Membrane-Associated Proteins.
Papadourakis M, Sinenka H, Matricon P, Hénin J, Brannigan G, Pérez-Benito L, Pande V, van Vlijmen H, de Graaf C, Deflorian F, Tresadern G, Cecchini M, Cournia Z. Papadourakis M, et al. Among authors: de graaf c. J Chem Theory Comput. 2023 Nov 14;19(21):7437-7458. doi: 10.1021/acs.jctc.3c00365. Epub 2023 Oct 30. J Chem Theory Comput. 2023. PMID: 37902715 Free PMC article. Review.
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.
Mattedi G, Deflorian F, Mason JS, de Graaf C, Gervasio FL. Mattedi G, et al. Among authors: de graaf c. J Chem Inf Model. 2019 Jun 24;59(6):2830-2836. doi: 10.1021/acs.jcim.9b00298. Epub 2019 Jun 4. J Chem Inf Model. 2019. PMID: 31125224 Free PMC article.
X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A 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. Among authors: de graaf c. 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.
Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Rappas M, Ali AAE, Bennett KA, Brown JD, Bucknell SJ, Congreve M, Cooke RM, Cseke G, de Graaf C, Doré AS, Errey JC, Jazayeri A, Marshall FH, Mason JS, Mould R, Patel JC, Tehan BG, Weir M, Christopher JA. Rappas M, et al. Among authors: de graaf c. J Med Chem. 2020 Feb 27;63(4):1528-1543. doi: 10.1021/acs.jmedchem.9b01787. Epub 2020 Jan 19. J Med Chem. 2020. PMID: 31860301 Free PMC article.
Impact of GPCR Structures on Drug Discovery.
Congreve M, de Graaf C, Swain NA, Tate CG. Congreve M, et al. Among authors: de graaf c. Cell. 2020 Apr 2;181(1):81-91. doi: 10.1016/j.cell.2020.03.003. Cell. 2020. PMID: 32243800 Free article. Review.
506 results