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A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density
Timothy Lovell1, Wen-Ge Han, Tiqing Liu
1Department of Molecular Biology, The Scripps Research Institute, La Jolla California 92037, USA. tlovell@scripps.edu
Abstract:
A combined broken-symmetry density functional and electrostatics approach has been used to construct a model for the high-valent diiron intermediate Q of methane monooxygenase. The presence of high-spin or intermediate spin iron centers gives rise to two structurally distinct spin-coupled states of the cluster for which calculated geometries, net spin populations, Heisenberg J values, Mössbauer isomer shifts, and quadrupole splittings are compared and contrasted with the available spectroscopic data.
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