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Theoretical modelling of electrons and holes in semiconductor nanostructures
(Universitat Jaume I, 2010-10-22)
En esta tesis se utiliza la aproximación de masa efectiva y función envolvente para estudiar teóricamente las propiedades optoelectrónicas de una gran variedad de nanoestructuras semiconductoras, muchas de las cuales son ...
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 ...
Electronic structure of quantum dots: response to the environment and externally applied fields
(Universitat Jaume I, 2016-09-06)
En esta Tesis Doctoral se han estudiado teóricamente las propiedades electrónicas y ópticas de electrones y huecos confinados en puntos cuánticos semiconductores mediante el uso del método k·p dentro de las aproximaciones ...
Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes
(Universitat Jaume I, 2017-09-28)
A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with ...
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
(Universitat Jaume I, 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, ...
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, ...
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 ...
Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches
(Universitat Jaume I, 2017-07-25)
La presente Tesis Doctoral constituye un estudio teórico sobre el proceso de inhibición de la acetilcolinesterasa por moléculas que bloquean el sitio activo de la proteína. Se han estudiado un conjunto de 44 inhibidores, ...
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. ...