Stabilization of Energy Charge, Generation of Oscillations and Multiple Steady States in Energy Metabolism as a Result of Purely Stoichiometric Regulation

Fast generation of broken-symmetry state

Fast generation of broken-symmetry states in a large system including multiple iron–sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations

✍ Claudio Greco; Piercarlo Fantucci; Ulf Ryde; Luca de Gioia 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 315 KB

## Abstract A density functional theory study is presented regarding the energetics and the Mulliken population analyses of a quantum mechanical/molecular mechanical (QM/MM) system including multiple iron–sulfur clusters in the QM region. The [FeFe]‐hydrogenase from __Desulfovibrio desulfuricans__