Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding determined by local valence fluctuations. We support this model using linear-scaling first-principles calculations, in combination with dynamical mean-field theory, applied to heme, the kernel of …