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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. bioRxiv [Preprint]. 2024 Apr 24:2024.04.22.590325. doi: 10.1101/2024.04.22.590325. bioRxiv. 2024. PMID: 38712280 Free PMC article. Preprint.
Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism.
Haufe Y, Kuruva V, Samanani Z, Lokaj G, Kamnesky G, Shadamarshan P, Shahoei R, Katz D, Sampson JM, Pusch M, Brik A, Nicke A, Leffler AE. Haufe Y, et al. Among authors: sampson jm. ACS Chem Neurosci. 2023 Dec 20;14(24):4311-4322. doi: 10.1021/acschemneuro.3c00506. Epub 2023 Dec 5. ACS Chem Neurosci. 2023. PMID: 38051211
Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains.
Zhou T, Tsybovsky Y, Gorman J, Rapp M, Cerutti G, Chuang GY, Katsamba PS, Sampson JM, Schön A, Bimela J, Boyington JC, Nazzari A, Olia AS, Shi W, Sastry M, Stephens T, Stuckey J, Teng IT, Wang P, Wang S, Zhang B, Friesner RA, Ho DD, Mascola JR, Shapiro L, Kwong PD. Zhou T, et al. Among authors: sampson jm. Cell Host Microbe. 2020 Dec 9;28(6):867-879.e5. doi: 10.1016/j.chom.2020.11.004. Epub 2020 Nov 17. Cell Host Microbe. 2020. PMID: 33271067 Free PMC article.
Cryo-EM Structures Delineate a pH-Dependent Switch that Mediates Endosomal Positioning of SARS-CoV-2 Spike Receptor-Binding Domains.
Zhou T, Tsybovsky Y, Olia AS, Gorman J, Rapp MA, Cerutti G, Chuang GY, Katsamba PS, Nazzari A, Sampson JM, Schon A, Wang PD, Bimela J, Shi W, Teng IT, Zhang B, Boyington JC, Sastry M, Stephens T, Stuckey J, Wang S, Friesner RA, Ho DD, Mascola JR, Shapiro L, Kwong PD. Zhou T, et al. Among authors: sampson jm. bioRxiv [Preprint]. 2020 Jul 31:2020.07.04.187989. doi: 10.1101/2020.07.04.187989. bioRxiv. 2020. PMID: 32637958 Free PMC article. Updated. Preprint.
28 results