Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses.

Abstract

The oxidation of H-cluster in gas phase, and in aqueous enzyme phase, has been investigated by means of quantum mechanics (QM) and combined quantum mechanics-molecular mechanics (QM/MM). Several potential reaction pathways (in the above mentioned chemical environments) have been studied, wherein only the aqueous enzyme phase has been found to lead to an… (More)

Topics

Cite this paper

@article{Dogaru2009InactivationO, title={Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses.}, author={Daniela Dogaru and Stefan Motiu and Valentin Gogonea}, journal={International journal of quantum chemistry}, year={2009}, volume={109 4}, pages={876-889} }