Computational grounding of point mutagenesis to enhance the thermostability of human peroxiredoxin 6

Abstract

In this study an algorithm for increasing the thermostability of the globular human peroxyredoxin 6 antioxidant enzyme is described. A recombinant form of this protein was produced based on the analysis of the amino-acid composition of this enzyme in rats (Rattus rattus). The original concept of increasing the thermostability of small globular proteins using alternative hydrogen bonding of the peripheral acidic and basic amino-acid residues was substantially improved by GPU-accelerated molecular-dynamics simulations.