Phytochrome QM/MM simulation data

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.
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Year of publication

2024

Authors

Kemian laitos

Gerrit Groenhof Orcid -palvelun logo - Creator, Contributor, Publisher

Other information

Fields of science

Chemical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

Molecular Dynamics, GROMACS, Phytochrome, QMMM
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