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| - Conformationally Averaged Score Functions for Electronic Propagation in Proteins
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| - We explore the influence of conformational dynamics on protein-mediated electron donor−acceptor interactions.We introduce a thermally averaged score function to characterize electronic propagation from redox cofactorsinto the protein and solvent. The score function is explored for myoglobin at the extended-Hückel level, andthe results are compared with those of simpler models. The conformationally averaged quantum results areconsistent with the empirical analysis of the Pathways model. Notably, subtle effects of quantum interferenceamong multiple coupling pathways that arise in static structures are largely averaged out when protein thermalmotion is included. Propagation through bulk water near the single-protein interface decays rapidly withdistance.
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