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SUMMARY:Renormalization of myoglobin–ligand binding energetics by quantu
 m many-body effects - Dr. Cedric Weber (Kings' College\, London)
DTSTART:20140611T131500Z
DTEND:20140611T141500Z
UID:TALK52417@talks.cam.ac.uk
CONTACT:Aron Cohen
DESCRIPTION:Heme-based metalloproteins play a central role in respiration 
 by transporting and storing oxygen\, a function that is inhibited by carbo
 n monoxide. Density-functional theory has been unable to provide a complet
 e 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 combin
 ation with linear-scaling density-functional theory\, thus allowing for a 
 simultaneous description of crucial quantum entanglement and protein discr
 imination effects in the ground-state of the oxygen-heme complex. By simul
 ating the binding process within a 1\,000-atom quantum-mechanical model of
  the myoglobin metalloprotein\, we obtain a significantly improved descrip
 tion of its spectroscopic and energetic observables. \n\nReference: PNAS 1
 11\, 5790–5795 (2014).\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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