Neue in silico-Methoden für die Etablierung einer Grünen Chemie

Abstract

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 computa -
tional concepts such as simulation or machine learning help to improve
such designs in terms of efficiency and sustainability.