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On the Influence of the Local Environment on the CO Stretching Frequencies in Native Myoglobin: Assignment of the B‐States in MbCO
Author(s) -
Meuwly Markus
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600304
Subject(s) - myoglobin , chemistry , hemeprotein , chemical physics , crystallography , computational chemistry , heme , organic chemistry , enzyme
Frequency shifts: The influence of the local electrostatic environment on the ground vibrational level of photodissociated CO in native myoglobin is investigated by performing QM/MM calculations at the DFT level. The distribution of CO frequencies in the FeCO conformation occurs at higher wavenumbers than in the FeOC conformation (see figure).