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 ...

    Integración del Hamiltoniano K·P en Simetria Axial 

    Climente Plasencia, Juan Ignacio (Date of defense: 2005-03-15)

    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 ...

    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. ...

    Propiedades Optoelectrónicas de Nanocristales Semiconductores 

    Díaz García, José Gabriel (Date of defense: 2005-04-07)

    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. ...

    Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes 

    Meliá Fortuño, Concepción (Date of defense: 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 ...

    Reactividad Química a Dos Estados: Algunos Ejemplos en Química Orgánica, Inorgánica y Organometálica 

    González Navarrete, Patricio Andrés (Date of defense: 2011-04-12)

    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 ...

    Theoretical modelling of electrons and holes in semiconductor nanostructures 

    Royo Valls, Miquel (Date of defense: 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 ...

    Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase 

    Bordes Pastor, Isabel (Date of defense: 2017-09-27)

    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 ...

    Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches 

    Moreno Nascimento, Érica Cristina (Date of defense: 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, ...