Neue in silico-Methoden für die Etablierung einer Grünen Chemie
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Many fine chemicals have to meet high demands in the chemical and pharmaceutical industries in terms of optical purity, which can lead to high costs in the production and, in addition, to high amounts of waste. Catalyst optimization is necessary here because the observed substrates are mostly „man-made materials“ and evolution has not yet had time to evolve biocatalysts for this purpose. This is where advanced computational concepts such as simulation or machine learning help to improve such designs in terms of efficiency and sustainability.
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