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Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents.

, , , , , , and . J. Chem. Inf. Model., 63 (4): 1301-1312 (February 2023)

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Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors., , , , and . J. Chem. Inf. Model., 62 (1): 210-222 (2022)Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations., , , , , , and . J. Chem. Inf. Model., 63 (9): 2842-2856 (May 2023)Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency., , , , and . J. Chem. Inf. Model., 62 (11): 2771-2787 (2022)Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents., , , , , , and . J. Chem. Inf. Model., 63 (4): 1301-1312 (February 2023)Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity., , , , , , , , , and 4 other author(s). J. Chem. Inf. Model., 63 (21): 6900-6911 (November 2023)Moving Towards Everything-as-a-Service: A Multiple Case Study in Manufacturing., , and . APMS (2), volume 690 of IFIP Advances in Information and Communication Technology, page 199-212. Springer, (2023)