Programa de Doctorat en Química Teòrica i Modelització Computacional: Envíos recientes
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Modeling of proteins
Universitat Jaume I (2023-11-10)In paper I the four proposed assumptions in the context of categorical variable mapping in protein classification problems: (1) translation, (2) permutation, (3) constant, and (4) eigenvalues were tested. The results suggest ... -
Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease
Universitat Jaume I (2023-01-27)Since its identification in 1901, by the German psychiatrist Alois Alzheimer, Alzheimer's disease has emerged as one of the greatest challenges in pharmaceutical research. In 2019, the cysteine protease RgpB was identified ... -
Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme
Universitat Jaume I (2022-01-26)The main objective of this dissertation was to investigate the structure-function relationship in different designed Retro-Aldolases, to understand not only their catalytic efficiency but to provide information to design ... -
Inhibition studies on the human 20S proteasome: molecular insights from a computational approach
Universitat Jaume I (2022-02-01)The human 20S proteasome activity and malfunction has been related to numerous diseases and validated as a protein target for inhibition in the treatment of cancer, with three proteasome inhibitors approved as a drug. But ... -
Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes
Universitat Jaume I (2022-01-20)Two serine hydrolases, Candida antarctica Lipase B (CALB) and para-nitrobenzyl (Bs2) esterase from Bacillus subtilis, were used as a model to study enzyme promiscuity through QM/MM methods and experimental enzymes kinetics. ...