MetREx: a protein design approach for the exploration of sequence-reactivity relationships in metalloenzymes.

Abstract excerpt

Metalloenzymes represent a particular challenge for any rational (re)design approach because the modeling of reaction events at their metallic cofactors requires time-consuming quantum mechanical calculations, which cannot easily be reconciled with the fast, knowledge-based approaches commonly applied in protein design studies. Here, an approach for the exploration of sequence-reactivity relationships in...

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