A5092278589- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Chemistry and Chemical Engineering
- Asymmetric Hydrogenation and Catalysis
- Enzyme function and inhibition
- Synthesis and Catalytic Reactions
Technische Universität Braunschweig
2023-2024
University of Göttingen
2023
Nitrene transfer reactions catalyzed by heme proteins have broad potential for the stereoselective formation of carbon-nitrogen bonds. However, competition between productive nitrene and undesirable reduction precursors limits implementation such biocatalytic methods. Here, we investigated azides model protein myoglobin to gain mechanistic insights into factors that control fate key reaction intermediates. In this system, proceeds via a proposed intermediate is rapidly reduced protonated...
Selective and feasible reactions are among the top targets in synthesis planning. Mayr's approach to quantifying chemical reactivity has greatly facilitated planning process, but parameters for new compounds require time-consuming experiments. In past decade, data-driven modeling been gaining momentum field, as it shows promise terms of efficient prediction. However, state-of-the-art models use quantum data input, which prevent access real-time organic synthesis. Here, we present a novel...
Selective and feasible reactions are top targets in synthesis planning, both of which depend on the reactivity molecules involved. Mayr’s approach to quantifying has greatly facilitated planning process, but parameters for new compounds require time-consuming experiments. In past decade, data-driven modeling been gaining momentum field as it shows promise terms efficient prediction. However, state-of-the-art models use quantum chemical data input, prevents access real-time organic synthesis....