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Browsing Programa de Doctorat en Química Teòrica i Modelització Computacional by Subject "577"

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    A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1) 

    Viciano Gonzalo, Ignacio (Date of defense: 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 

    De Raffele, Daria (Date of defense: 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 

    Moles Tena, Pamela (Date of defense: 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 

    Serrano Aparicio, Natalia (Date of defense: 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 

    Galmés Ordinas, Miquel Àngel (Date of defense: 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. ...