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QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure

Benediktsson, Bardi; Þórhallsson, Albert Þ.; Bjornsson, Ragnar (Royal Society of Chemistry (RSC), 2018)

A new 1.2 Å crystal structure of vanadium nitrogenase, isolated under turnover conditions, recently revealed a light atom ligand (OH or NH) replacing the bridging S2B sulfide of the FeV cofactor. QM/MM calculations on the new structure now reveal the ...