These results suggest that heme distortion is affected by its protein environment and fluctuates around its fitted conformation, leading to physical properties that are appropriate for protein functions. Keywords: heme distortion; pocket rigidity; protein environment; hemoglobin; myoglobin; MD simulation; ...
eDissociation barrier for Mb, corrected for the absence of the protein environment (see footnote b of Table S11). fThe calculated results from these references include a correction (ΔZPVE) for zero-point vibrational energy (ZPVE). 11 Table S11. Comparison of the calculated binding energies...