Oxygen migration pathways in NO-bound truncated hemoglobin.

Abstract

Atomistic simulations of dioxygen (O(2)) dynamics and migration in nitric oxide-bound truncated Hemoglobin N (trHbN) of Mycobacterium tuberculosis are reported. From more than 100 ns of simulations the connectivity network involving the metastable states for localization of the O(2) ligand is built and analyzed. It is found that channel I is the primary… (More)
DOI: 10.1002/cphc.201200608

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