Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution
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This work deals with the engineering of a new luminescent complex of lanthanide, able to be specifically grafted onto biological materials and to emit a characteristic light useful in quantifying the concentration of the target molecules. We have based our ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
