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Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations.
Sampson JM, Cannon DA, Duan J, Epstein JCK, Sergeeva AP, Katsamba PS, Mannepalli SM, Bahna FA, Adihou H, Guéret SM, Gopalakrishnan R, Geschwindner S, Rees DG, Sigurdardottir A, Wilkinson T, Dodd RB, De Maria L, Mobarec JC, Shapiro L, Honig B, Buchanan A, Friesner RA, Wang L. Sampson JM, et al. Among authors: de maria l. bioRxiv [Preprint]. 2024 Apr 24:2024.04.22.590325. doi: 10.1101/2024.04.22.590325. bioRxiv. 2024. PMID: 38712280 Free PMC article. Preprint.
Discovery and Characterization of a Bicyclic Peptide (Bicycle) Binder to Thymic Stromal Lymphopoietin.
Narjes F, Edfeldt F, Petersen J, Öster L, Hamblet C, Bird J, Bold P, Rae R, Bäck E, Stomilovic S, Zlatoidsky P, Svensson T, Hidestål L, Kunalingam L, Shamovsky I, De Maria L, Gordon E, Lewis RJ, Watcham S, van Rietschoten K, Mudd GE, Harrison H, Chen L, Skynner MJ. Narjes F, et al. Among authors: de maria l. J Med Chem. 2024 Feb 8;67(3):2220-2235. doi: 10.1021/acs.jmedchem.3c02163. Epub 2024 Jan 29. J Med Chem. 2024. PMID: 38284169
176 results