Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N

The electronic structure, hybrid quantum mechanical-molecular mechanical and classical molecular dynamics simulations are used for examining the eggression pathway followed by the nitrate anion. The results have shown that the nitrate anion is released through a distinct eggression pathway, which is not delineated in the X-ray crystallographic structure of the oxygenated form of truncated hemoglobin N.