Abstract:
:The [FeFe] hydrogenase from the green alga Chlamydomonas reinhardtii can catalyze the reduction of protons to hydrogen gas using electrons supplied from photosystem I and transferred via ferredoxin. To better understand the association of the hydrogenase and the ferredoxin, we have simulated the process over multiple timescales. A Brownian dynamics simulation method gave an initial thorough sampling of the rigid-body translational and rotational phase spaces, and the resulting trajectories were used to compute the occupancy and free-energy landscapes. Several important hydrogenase-ferredoxin encounter complexes were identified from this analysis, which were then individually simulated using atomistic molecular dynamics to provide more details of the hydrogenase and ferredoxin interaction. The ferredoxin appeared to form reasonable complexes with the hydrogenase in multiple orientations, some of which were good candidates for inclusion in a transition state ensemble of configurations for electron transfer.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Long H,Chang CH,King PW,Ghirardi ML,Kim Kdoi
10.1529/biophysj.107.127548subject
Has Abstractpub_date
2008-10-01 00:00:00pages
3753-66issue
8eissn
0006-3495issn
1542-0086pii
S0006-3495(08)78517-5journal_volume
95pub_type
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