Activation of Triplet Dioxygen by Bio-inspired Cuprous Complexes

3 Activation of Triplet Dioxygen by Bio-inspired Cuprous Complexes 

We have been interested in the noncoupled copper-monooxygenases comprising Peptidylglycine a-Monooxygenase (PHM), Dopamine p-Monooxygenase (DpM), and Tyramine p-Monooxygenase (TpM) that catalyze the hydroxylation of C-H 

The characteristic decoherence time for this copper complex has been found to be slightly below 10 fs for both complexes, whatever the direction of the reaction (S— T or T— S) Table 1. The computed hopping probabilities entering the transmission coefficient of the rate constant show an interesting feature the introduction of a sulfur atom within the copper coordination sphere induces an increase of the hopping probability by a factor of more than 3. These effects are related to the 

Stepl initial DFT-BOMD for several ps -deMon2k code t = 0 

Despite the great development of computer and code performances, the size of the biosystem is stUl limited to about 1,000 atoms for geometry optimization and 150 atoms for reasonably long dynamics. Moreover, taking into account the solvent, when a global treatment is not sufficient, increases the computational demand even more. 

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