Phytochrome QM/MM simulation data
Description
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.
Show moreYear of publication
2024
Authors
Other information
Fields of science
Chemical sciences
Open access
Open
License
Creative Commons Attribution 4.0 International (CC BY 4.0)