Browsing Programa de Doctorat en Química Teòrica i Modelització Computacional by Author "Universitat Jaume I. Escola de Doctorat"

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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 ...

Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease 

Movilla Núñez, Santiago (Date of defense: 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 ...

Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation 

de Oliveira Gomes, Eduardo (Date of defense: 2021-12-22)

Bridging the gap between experimental and computational researchers by fostering close collaborations is mandatory for making a breakthrough in the investigation of materials. The combined forces of these two pillars, ...

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 ...

Modeling of proteins 

Alfonso Pérez, Gerardo (Date of defense: 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 ...

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. ...