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A Fast and Precise Approach for Computational Saturation Mutagenesis and its Experimental Validation by Using an Artificial (βα)8-Barrel Protein

Fischer, André ; Seitz, Tobias ; Lochner, Adriane ; Sterner, Reinhard ; Merkl, Rainer ; Bocola, Marco



Abstract

We present a computational saturation mutagenesis protocol (CoSM) that predicts the impact on stability of all possible amino acid substitutions for a given site at an internal protein interface. CoSM is an efficient algorithm that uses a combination of rotamer libraries, side-chain flips, energy minimization, and molecular dynamics equilibration. Because CoSM considers full side-chain and ...

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