Activation/Deactivation Free-Energy Profiles for the β2‑Adrenergic Receptor: Ligand Modes of Action

We use enhanced-sampling simulations with an effective collective variable to study the activation of the β2-adrenergic receptor in the presence of ligands with different efficacy. The free-energy profiles are computed for the ligand-free (apo) receptor and binary (apo-receptor + G-protein α-subunit...

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Veröffentlicht in:	Journal of chemical information and modeling 2023-10, Vol.63 (20), p.6332-6343
Hauptverfasser:	Calderón, Jacqueline C., Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy
Format:	Artikel
Sprache:	eng
Schlagworte:	Computational Biochemistry Free energy Ligands Proteins Receptors (physiology)
Online-Zugang:	Volltext
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