XYZ coordinates of structures related to the mechanism of chromophore hydrolysis in photoactivated rhodopsin

This compressed file contains structures in XYZ format organized in four directories, one per hydrolysis path studied in the manuscript (Figure 7): "Chromophore Hydrolysis and Release from Photoactivated Rhodopsin in Native Membranes and Formation of Retinylidene-Phosphatidylethanolamines" by John D. Hong, David Salom, Michał Andrzej Kochman, Adam Kubas, Philip Kiser, Krzysztof Palczewski (to be submitted).

Path I is for high pH, Meta-I/III proteins, protonated Schiff base, Glu113 & Glu181 deprotonated.

Path II is for low pH, Meta-II protein, deprotonated Schiff base, Glu113 protonated, Glu181 deprotonated.

Structures were obtained in QM1-QM2 hybrid calculations (r2SCAN QM1, GFN2-XTB QM2).