Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

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• Dr. Cedric Weber (Kings' College, London)
• Wednesday 11 June 2014, 14:15-15:15
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Aron Cohen.

Heme-based metalloproteins play a central role in respiration by transporting and storing oxygen, a function that is inhibited by carbon monoxide. Density-functional theory has been unable to provide a complete description of the binding of these ligands to heme’s central iron atom, predicting an unrealistically high relative affinity for carbon monoxide. Here, we solve this problem using dynamical mean-field theory in combination with linear-scaling density-functional theory, thus allowing for a simultaneous description of crucial quantum entanglement and protein discrimination effects in the ground-state of the oxygen-heme complex. By simulating the binding process within a 1,000-atom quantum-mechanical model of the myoglobin metalloprotein, we obtain a significantly improved description of its spectroscopic and energetic observables.

Reference: PNAS 111 , 5790–5795 (2014).

This talk is part of the Theory - Chemistry Research Interest Group series.

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