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How does a small molecule bind at a cryptic binding site?
Shan Y, Mysore VP, Leffler AE, Kim ET, Sagawa S, Shaw DE. Shan Y, et al. Among authors: leffler ae. PLoS Comput Biol. 2022 Mar 3;18(3):e1009817. doi: 10.1371/journal.pcbi.1009817. eCollection 2022 Mar. PLoS Comput Biol. 2022. PMID: 35239648 Free PMC article.
Mechanism of voltage gating in potassium channels.
Jensen MØ, Jogini V, Borhani DW, Leffler AE, Dror RO, Shaw DE. Jensen MØ, et al. Among authors: leffler ae. Science. 2012 Apr 13;336(6078):229-33. doi: 10.1126/science.1216533. Science. 2012. PMID: 22499946
AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors.
Bos PH, Houang EM, Ranalli F, Leffler AE, Boyles NA, Eyrich VA, Luria Y, Katz D, Tang H, Abel R, Bhat S. Bos PH, et al. Among authors: leffler ae. J Chem Inf Model. 2022 Apr 25;62(8):1905-1915. doi: 10.1021/acs.jcim.2c00072. Epub 2022 Apr 13. J Chem Inf Model. 2022. PMID: 35417149
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: leffler ae. 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
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Carney DW, Leffler AE, Bell JA, Chandrasinghe AS, Cheng C, Chang E, Dornford A, Dougan DR, Frye LL, Grimes ME, Knehans T, Knight JL, Komandla M, Lane W, Li H, Newman SR, Phimister K, Saikatendu KS, Silverstein H, Vafaei S. Carney DW, et al. Among authors: leffler ae. Bioorg Med Chem. 2024 Apr 1;103:117577. doi: 10.1016/j.bmc.2023.117577. Epub 2024 Jan 5. Bioorg Med Chem. 2024. PMID: 38518735 Free article.
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