Browsing Programa de Doctorat en Química Teòrica i Modelització Computacional by Keyword "577"
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A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1)
Universitat Jaume I (2016-07-22)The enzyme Cytochrome P450 aromatase plays an essential role in the biosynthesis of estrogens, and its inhibition is an important target for the development of drugs for the treatment of breast cancer. The main purpose of ... -
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 ... -
Estudio teórico del mecanismo antimalaria de la artemisinina y sus derivados
Universitat Jaume I (2011-07-28)In the present PhD thesis, we report a complete theoretical study that thoroughly investigates several aspects of a complex biological system: the action of artemisinin and its derivatives against malaria. This study, ... -
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. ...