Large-scale production of hydrogen, a clean fuel, could meet the increasing needs for renewable and pollution-free fuels. FeFe hydrogenase, a hydrogen-producing enzyme, has been proposed as a viable source of hydrogen but the catalytic activity of FeFe hydrogenase is limited by its high sensitivity to other gases such as oxygen (O2) and carbon monoxide (CO) that inhibit its hydrogen producing activity. Therefore, understanding commonality between diffusion pathways of O2/CO and H2 can potentially provide insights into their inhibitory mechanisms and suggest novel ways for enzyme redesign. In this work, we have employed multidimensional free-energy simulation methods to resolve details of such pathways and thermodynamics of gas diffusion along those pathways. We further identify key amino-acids lining these pathways, the mutations of which could lead to inhibitor-tolerant hydrogenase enzymes for sustainable production of hydrogen.

Network of inhibitor diffusion pathways in hydrogenase enzymes

256th National Meeting (2018)

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