Classical MM and QM/MM MD trajectories of the CBD and CBD-Phy proteins. The data for the CBD-Phy protein was used in the following papers: The photocycle of bacteriophytochrome is initiated by counterclockwise chromophore isomerization D Morozov, V Modi, V Mironov, G Groenhof The Journal of Physical Chemistry Letters 13 (20), 4538-4542 Protonation of the biliverdin IXα chromophore in the red and far-red photoactive states of a bacteriophytochrome V Modi, S Donnini, G Groenhof, D Morozov The Journal of Physical Chemistry B 123 (10), 2325-2334 In addition to trajectories, the archive also contains topologies and simulation parameter files.

2024