Molecular mechanisms of fentanyl mediated β-arrestin biased signaling
Fig 1
fABAMBER benchmarking and application to ligand binding.
a, fABAMBER performance compared to AMBER’s native GPU enabled simulation engine and NFE toolkit for systems comprising 30k, 64k, and 120k atoms. b, Example initial system configuration for ligand binding simulations where the μOR is represented in white and the morphine derived agonist BU72 is shown in orange. c, Averaged free energy landscape for BU72 mABP ligand binding simulations. Contours are drawn at 1, 3, and 5 kcal/mol. d, Structural overlap of BU72’s predicted low-energy conformation (white cartoon and orange sticks) and crystallographic position (PDB Code: 5C1M; blue).