Substrate-Specific Screening for Mutational Hotspots Using Biased Molecular Dynamics Simulations
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DOI: 10.1021/acscatal.7b02634
Abstract: Prediction of substrate-specific mutational hotspots for enzyme engineering is a complex and computationally intensive task. This becomes particularly challenging when the available crystal structures have no ligand, bind a distant homologue of the desired substrate,… read more here.
Keywords: screening mutational; molecular dynamics; mutational hotspots; ligand ... See more keywords