CORDIS Project
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The MetEmbed project develops advanced quantum mechanical methods to study metalloenzymes, specifically hydrogenases and polysaccharide monooxygenases. It aims to improve the accuracy of protein structure and electrostatic interaction modeling to enhance our understanding of their catalytic processes, which are crucial…
The proposed project aims to develop and apply quantum mechanical (QM) methods targeted at metalloenzymes, for which the methods in use today often fail.
The failures are caused by inaccuracies in either 1) the underlying protein structures, 2) the employed QM method or 3) the embedding method that describes electrostatic interactions between the protein environment and the active site (i.e. metal and its nearest ligands).
The MetEmbed project addresses 1), 2) and 3) with hydrogenases and polysa…
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