Browsing Chemistry (Scholarly Publications) by Author "Trujillo, Cristina"
Now showing items 1-2 of 2
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Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: A tool for structure-based design
ROZAS, ISABEL; Previtali, Viola; Trujillo, Cristina; Boisson, Jean-Charles; Khartabil, Hassan; Hénon, Eric (2017)A model of phosphorylated and ATP-containing B-Raf protein kinase is needed as a tool for the structure-based design of new allosteric inhibitors, since no crystal structure of such a system has been resolved. Here, we ... -
A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride
ROZAS, ISABEL; CONNON, STEPHEN; Trujillo, Cristina; Botte, Astrid (2017)The first DFT study of the cycloaddition of benzaldehyde with homophthalic anhydride under the influence of a bifunctional organocatalyst is reported. The catalyst first binds and then deprotonates the anhydride, leading ...