Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes 

    Calvó-Tusell, Carla (Date of defense: 2023-06-02)

    Enzymes are molecules that play a crucial role in many biological and chemical processes. To understand how they work and how to design enzymes with specific functions, it is important to study their molecular structure ...

    Computational studies of epoxide hydrolase-catalyzed ring-opening reactions 

    Serrano Hervás, Eila (Date of defense: 2022-07-20)

    Chiral 1,2-amino alcohols are motifs widely present in different high valuable biologically active compounds. Many synthetic and enzymatic routes have been developed for producing optically active amino alcohols starting ...

    Computational studies of the conformational landscape of allosteric and enantioselective enzymes 

    María Solano, Miguel Ángel (Date of defense: 2021-02-12)

    Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can be exploited to ...

    Computational studies oriented towards the development of a greener chemistry 

    Luque Urrutia, Jesús Antonio (Date of defense: 2021-03-26)

    Given the existing problem of Climate Change, we must work towards more environmentally friendly chemical processes that would help us solve it. The thesis focuses on the study of different chemical reactions involved in ...

    Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura 

    Luis Luis, Josep Maria (Date of defense: 1999-06-28)

    The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. ...

    Development and application of new methodologies for chemical bonding analysis 

    Gimferrer Andrés, Martí (Date of defense: 2023-03-27)

    In the last decades, electronic structure methods have been crucial for chemists to achieve deeper insight into chemistry itself and to make predictions before performing the actual experiments. The development of computational ...

    Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis 

    Curado Carballada, Christian (Date of defense: 2023-03-13)

    Enzymes have evolved through years until becoming great catalysts that present high selectivity, specificity, and activity. Initially, enzymes were understood as static (bio)molecular structures capable of accelerating ...

    Estructura computacional i aplicacions de la semblança molecular quàntica 

    Amat Barnés, Lluís (Date of defense: 2003-06-02)

    La tesis tracta diferents aspectes relacionats amb el càlcul de la semblança quàntica, així com la seva aplicació en la racionalització i predicció de l'activitat de fàrmacs. Es poden destacar dos progressos importants en ...

    Funcions densitat i semblança molecular quàntica: nous desenvolupaments i aplicacions 

    Gironés Torrent, Xavier (Date of defense: 2002-05-10)

    La present tesi, tot i que emmarcada dins de la teoria de les Mesures Semblança Molecular Quántica (MQSM), es deriva en tres àmbits clarament definits:<br/>- La creació de Contorns Moleculars de IsoDensitat Electrònica ...

    Índexos de localització i deslocalització derivats de la densitat bielectrònica: anàlisi i aplicacions en estructura molecular, reactivitat química i aromaticitat 

    Poater i Teixidor, Jordi (Date of defense: 2003-04-28)

    La present tesi doctoral s'emmarca dins el camp de la química teòrica i<br/>computacional. El primer objectiu, que va ser el de partida, consistia a veure si els índexos<br/>bielectrònics derivats de la teoria AIM podien ...

    Multiscalar strategies for the characterization of engineered P450 enzymes 

    Soler i Parpal, Jordi (Date of defense: 2023-09-19)

    Enzymes are a type of proteins that help chemical reactions happen faster in living organisms. Scientists have been able to modify these enzymes using a technique called protein engineering, which allowed to increase the ...

    On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers 

    El Hamdi Lahfid, Majid (Date of defense: 2013-10-15)

    Structural isomers are molecules that have the same number and type of atoms but arranged in different manner. The isomerization energy is the energy difference between two isomers, i.e. the energy cost corresponding to ...