Brownian dynamics and molecular dynamics study of the association between hydrogenase and ferredoxin from Chlamydomonas reinhardtii.

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 J

journal_title

Biophysical journal

authors

Long H,Chang CH,King PW,Ghirardi ML,Kim K

doi

10.1529/biophysj.107.127548

subject

Has Abstract

pub_date

2008-10-01 00:00:00

pages

3753-66

issue

8

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(08)78517-5

journal_volume

95

pub_type

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