Universitat Jaume I
Now showing items 1-19 of 19
Aquesta tesi mostra un mètode eficient per integrar numèricament una hamiltoniana k·p per heteroestructures semiconductores zero-dimensionals (punts quàntics). S'ofereixen nombrosos exemples d'aplicació en punts quàntics ...
Los métodos kp y tight-binding, que inicialmente fueron diseñados para predecir las propiedades del sólido extendido, han sido adaptados para describir las propiedades optoelectrónicas de nanoestructuras semiconductoras. ...
El estudio de la Química de compuestos de Mo esta adquiriendo una gran relevancia debido a su importancia en catalizadores biológicos e industriales. En este sentido, la presente Tesis Doctoral versa sobre el estudio ...
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 ...
A variety of chemical phenomena are governed by transitions at crossing points of potential energy surfaces of electronic states with different spin multiplicities, if not directly, but indirectly in the midst of the ...
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, ...
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 ...
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 ...
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, ...
Falcipain-2 and cruzain are cysteine proteases involve in Malaria and Chagas disease. Today, many aspects of both, inhibition mechanism and catalytic mechanism of these enzymes are unclear. Thus, it is crucial to improve ...
Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation ...
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 ...
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, ...
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. ...
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 ...
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 ...
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 ...
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 ...
This study explored the surface properties of silver phosphate (Ag3PO4) through density functional theory (DFT) simulations. It aimed to identify the morphology optimizing photocatalytic activity and investigate the influence ...
