Listar por autoría "2094f36d-7797-4ae5-a00d-1765e7f2973b"
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Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations
Anđelković, Milorad; Zinovjev, Kirill; Ramos Guzmán, Carlos Alberto; Ruiz-Pernía, José Javier; Tuñón, Iñaki American Chemical Society (2023-08-27)l-asparaginases catalyze the asparagine hydrolysis to aspartate. These enzymes play an important role in the treatment of acute lymphoblastic leukemia because these cells are unable to produce their own asparagine. Due to ... -
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
Ramos Guzmán, Carlos Alberto; Anđelković, Milorad; Zinovjev, Kirill; Ruiz-Pernía, José Javier; Tuñón, Iñaki The Royal Society of Chemistry (2023-02-14)The use of antiviral drugs can promote the appearance of mutations in the target protein that increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a covalent inhibitor of the 3CL ...