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2023 | 5 |
2024 | 2 |
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Page 1
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action.
J Chem Inf Model. 2023 Oct 23;63(20):6332-6343. doi: 10.1021/acs.jcim.3c00805. Epub 2023 Oct 12.
J Chem Inf Model. 2023.
PMID: 37824365
Stereochemistry-Driven Interactions of α,γ-Peptide Ligands with the Neuropeptide Y Y4-Receptor.
Plut E, Calderón JC, Stanojlović V, Gattor AO, Höring C, Humphrys LJ, Konieczny A, Kerres S, Schubert M, Keller M, Cabrele C, Clark T, Reiser O.
Plut E, et al. Among authors: calderon jc.
J Med Chem. 2023 Jul 27;66(14):9642-9657. doi: 10.1021/acs.jmedchem.3c00363. Epub 2023 Jul 13.
J Med Chem. 2023.
PMID: 37440703
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Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors.
Calderón JC, Plut E, Keller M, Cabrele C, Reiser O, Gervasio FL, Clark T.
Calderón JC, et al.
J Chem Inf Model. 2024 Jan 8;64(1):205-218. doi: 10.1021/acs.jcim.3c01574. Epub 2023 Dec 27.
J Chem Inf Model. 2024.
PMID: 38150388
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Stereochemical Stability of Planar-Chiral Benzazepine Tricyclics: Inversion Energies of P- and S-Alkene Ligands.
Calderón JC, Herrera A, Heinemann FW, Langer J, Linden A, Chelouan A, Grasruck A, Añez R, Clark T, Dorta R.
Calderón JC, et al.
J Org Chem. 2023 Dec 1;88(23):16144-16154. doi: 10.1021/acs.joc.3c01447. Epub 2023 Nov 9.
J Org Chem. 2023.
PMID: 37944159
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General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor.
Calderón JC, Ibrahim P, Gobbo D, Gervasio FL, Clark T.
Calderón JC, et al.
J Chem Inf Model. 2023 May 22;63(10):3105-3117. doi: 10.1021/acs.jcim.3c00208. Epub 2023 May 9.
J Chem Inf Model. 2023.
PMID: 37161278
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Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor.
Calderón JC, Ibrahim P, Gobbo D, Gervasio FL, Clark T.
Calderón JC, et al.
J Chem Inf Model. 2024 Mar 25;64(6):2045-2057. doi: 10.1021/acs.jcim.3c01763. Epub 2024 Mar 6.
J Chem Inf Model. 2024.
PMID: 38447156
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