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The Journal of Physical Chemistry. B|October 14, 2021
Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction StepsPaweł Kędzierski, Martyna Moskal, W Andrzej SokalskiAngewandte Chemie (International Ed. in English)|April 20, 2021
Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent InteractionsMartyna Moskal, Wiktor Beker, Sara Szymkuć, et al.Chemical Science|October 9, 2020
Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivirSara Szymkuć, Ewa P Gajewska, Karol Molga, et al.Chemical Science|April 14, 2025
Retro-forward synthesis design and experimental validation of potent structural analogs of known drugsAhmad Makkawi, Wiktor Beker, Agnieszka Wołos, et al.Nature|November 15, 2023
Computational prediction of complex cationic rearrangement outcomesTomasz Klucznik, Leonidas-Dimitrios Syntrivanis, Sebastian Baś, et al.Nature|April 28, 2022
Computer-designed repurposing of chemical wastes into drugsAgnieszka Wołos, Dominik Koszelewski, Rafał Roszak, et al.Nature Communications|November 28, 2024
Systematic, computational discovery of multicomponent and one-pot reactionsRafał Roszak, Louis Gadina, Agnieszka Wołos, et al.Pageof 1