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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. 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.
The effect of S427F mutation on RXRα activity depends on its dimeric partner.
Galdadas I, Bonis V, Vgenopoulou P, Papadourakis M, Kakoulidis P, Stergiou G, Cournia Z, Klinakis A. Galdadas I, et al. Among authors: papadourakis m. Chem Sci. 2021 Oct 8;12(44):14700-14710. doi: 10.1039/d1sc04465f. eCollection 2021 Nov 17. Chem Sci. 2021. PMID: 34820085 Free PMC article.
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
Rizzi A, Jensen T, Slochower DR, Aldeghi M, Gapsys V, Ntekoumes D, Bosisio S, Papadourakis M, Henriksen NM, de Groot BL, Cournia Z, Dickson A, Michel J, Gilson MK, Shirts MR, Mobley DL, Chodera JD. Rizzi A, et al. Among authors: papadourakis m. J Comput Aided Mol Des. 2020 May;34(5):601-633. doi: 10.1007/s10822-020-00290-5. Epub 2020 Jan 27. J Comput Aided Mol Des. 2020. PMID: 31984465 Free PMC article.