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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: cecchini m. 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.
ChemFlow─From 2D Chemical Libraries to Protein-Ligand Binding Free Energies.
Barreto Gomes DE, Galentino K, Sisquellas M, Monari L, Bouysset C, Cecchini M. Barreto Gomes DE, et al. Among authors: cecchini m. J Chem Inf Model. 2023 Jan 23;63(2):407-411. doi: 10.1021/acs.jcim.2c00919. Epub 2023 Jan 5. J Chem Inf Model. 2023. PMID: 36603846 Free PMC article.
ChemFlow_py: a flexible toolkit for docking and rescoring.
Monari L, Galentino K, Cecchini M. Monari L, et al. Among authors: cecchini m. J Comput Aided Mol Des. 2023 Nov;37(11):565-572. doi: 10.1007/s10822-023-00527-z. Epub 2023 Aug 24. J Comput Aided Mol Des. 2023. PMID: 37620503
520 results