Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics.

ABSTRACT: Structural, energetic, and dynamical studies of Azotobacter vinelandii ferredoxin I are presented for native and mutant forms. The protein contains two iron-sulfur clusters, one of which ([3Fe-4S]) is believed to play a central role in the electron-coupled proton transfer. Different charge sets for the [3Fe-4S] cluster in its reduced and oxidized state are calculated with broken symmetry ab initio density functional theory methods and used in molecular dynamics (MD) simulations. The validity of the ab initio calculations is assessed by comparing partially optimized structures of the [3Fe-4S] clusters with x-ray structures. Possible proton transfer pathways between the protein and the iron-sulfur cluster are examined by both MD simulations and ab initio calculations. The MD simulations iden

SUBMITTER: Meuwly M 

PROVIDER: S-EPMC1304053 | biostudies-literature | 2004 Apr

REPOSITORIES: biostudies-literature