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Showing 1–5 of 5 results
Advanced filters: Author: Martyna Moskal Clear advanced filters

  • Multi component reactions (MCRs) can build complex scaffolds from multiple starting materials in just one step without purification of intermediates but until now MCRs have been discovered rather than designed. Here, the authors demonstrate an algorithmic approach based in the knowledge of reaction mechanisms and rules of physical-organic chemistry to design autonomously MCRs in large numbers.

    • Rafał Roszak
    • Louis Gadina
    • Bartosz A. Grzybowski
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-13

  • The controlled degradation of larger and potentially harmful molecules into smaller, and preferably valuable, products is a crucial step to close the waste–degradation–synthesis loop envisioned by circular chemistry. Now, a forward-synthesis algorithm is designed to facilitate such degradation-oriented analyses, and proof-of-concept experimental validation is provided.

    • Anna Żądło-Dobrowolska
    • Karol Molga
    • Bartosz A. Grzybowski
    Research
    Nature Synthesis
    Volume: 3, P: 643-654

  • A forward-synthesis platform, Allchemy, computationally determines how to ‘close the circle’, or use waste chemicals to make valuable pharmaceutical or agrochemical products, ranking possible routes by environmental, geospatial, and other factors.

    • Agnieszka Wołos
    • Dominik Koszelewski
    • Bartosz A. Grzybowski
    Research
    Nature
    Volume: 604, P: 668-676

  • Iterative sequences of organic reactions can be automated but are rare and challenging to identify. Now, a computer-driven strategy is reported for the systematic discovery and evaluation of such sequences. Several of the iterative sequences are validated experimentally and enable the syntheses of useful motifs in natural product targets.

    • Karol Molga
    • Sara Szymkuć
    • Bartosz A. Grzybowski
    Research
    Nature Synthesis
    Volume: 1, P: 49-58

  • Computers equipped with a comprehensive knowledge-base of mechanistic steps augmented by physical-organic chemistry rules, as well as quantum mechanical and kinetic calculations, can use a reaction-network approach to analyse the mechanisms of cationic rearrangements.

    • Tomasz Klucznik
    • Leonidas-Dimitrios Syntrivanis
    • Bartosz A. Grzybowski
    Research
    Nature
    Volume: 625, P: 508-515