A quantum chemical study of the synthesis of prostaglandin G2 by the cyclooxygenase active site in prostaglandin endoperoxide H synthase 1

Article Abstract:

The mechanism for prostaglandin G2 synthesis in the cyclooxygenase active site in prostaglandin H synthase was investigated using hybrid density functional theory (B3LYP). The overall driving force for the reaction starting with the arachidonic acid and the active-site tyrosyl radical was estimated to be about 37 kcal/mol. and two barriers were found to be about 15 kcal/mol.

Usage, Prostaglandins, Chemistry, Physical and theoretical, Physical chemistry

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Oxygen activation by Rieske non-heme iron oxygenases, a theoretical insight

Article Abstract:

By means of hybrid density functional theory, the first steps of dioxygen activation in naphthalene are investigated and studied. The electron affinity of the mononuclear center becomes higher than the ionization potential of the Rieske cluster as soon as the dioxygen enters the first coordination sphere of iron.

Naphthalene, Petrochemical Manufacturing

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Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers

Article Abstract:

A study on electron-transfer reactions in eight mixed-valence manganese dimers using B3LYP is presented. One of the dimers is a model of the active site of manganese catalase, while another represents a basic building block of oxygen-evolving complex in photosystem II is investigated.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Manganese Compounds, Transition metals, Electron transport

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