Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis
Fig 2
Integrated free energy profiles of Na+ translocation through inactive MOR (green) and active MOR with either charged or protonated D1142.50 (red and brown, respectively), as well as at pH = 7 (orange), as a function of the Na+ z-coordinate.
The errors of the free energy are obtained via a bootstrapping procedure as described in the Methods.