Prediction of functionally important residues based solely on the computed energetics of protein structure.

Abstract excerpt

Catalytic and other functionally important residues in proteins can often be mutated to yield more stable proteins. Many of these residues are charged residues that are located in electrostatically unfavorable environments. Here it is demonstrated that because continuum electrostatics methods can identify these destabilizing residues, the same methods can also be used to identify functionally important residues...

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