The reduction potential E� of a metalloprotein is an important probe of the electrostatic forces in the metalloprotein. Using our density functional theory (DFT) + Poisson Boltzmann (PB) continuum electrostatics approach, we are able to obtain accurate values for E� of the iron-sulfur proteins. Moreover, using an implementation based on this approach in the user-friendly, web-based portal CHARMMing, we are able to provide a library of DFT results for the redox site and individual researchers can download protein structures from the Protein Data Bank and calculate the protein contribution so that they can also obtain accurate E�. We also demonstrate tools for identifying sequence determinants of E� and for identifying residues that cause pH dependent E�.

User-friendly calculations of reduction potentials of metalloproteins

246th National Meeting (2013)

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