ListarINAM_Articles por tema "free energy"
Mostrando ítems 1-3 de 3
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A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
The Royal Society of Chemistry (2021-04-26)The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... -
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease
American Chemical Society (2023-01-17)Alzheimer’s disease represents one of the most ambitious challenges for biomedical sciences due to the growing number of cases worldwide in the elderly population and the lack of efficient treatments. One of the recent ... -
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations
American Chemical Society (2021-09-02)Alzheimer’s disease represents one of the greatest medical concerns for today’s population and health services. Its multifactorial inherent nature represents a challenge for its treatment and requires the development of a ...