Ontology highlight
ABSTRACT:
SUBMITTER: Kubas A
PROVIDER: S-EPMC4143129 | biostudies-literature | 2014 Apr
REPOSITORIES: biostudies-literature
Kubas Adam A De Sancho David D Best Robert B RB Blumberger Jochen J
Angewandte Chemie (International ed. in English) 20140311 16
[FeFe]-hydrogenases are the best natural hydrogen-producing enzymes but their biotechnological exploitation is hampered by their extreme oxygen sensitivity. The free energy profile for the chemical attachment of O2 to the enzyme active site was investigated by using a range-separated density functional re-parametrized to reproduce high-level ab initio data. An activation free-energy barrier of 13 kcal mol(-1) was obtained for chemical bond formation between the di-iron active site and O2, a valu ...[more]