Computational exploration and design of HHDH variants with novel synthetically useful functionalities 

    Estévez-Gay, Miquel (Date of defense: 2023-07-07)

    Enzymes are the best catalysts. They are the main catalysts in cells and have been exposed to millions of years of natural evolution by including random mutations in their sequence and posterior selection. Some enzymes ...

    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 enzymatic and biomimetic catalysts 

    Romero Rivera, Adrian (Date of defense: 2018-12-18)

    Enzymes are the most efficient biocatalysts in Nature. However, biocatalysts in general are not capable of catalyzing reactions for industrial purposes. Hence, biocatalysts need to be engineered by introducing mutations ...

    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 ...

    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 ...

    Development of new tools for local electron distribution analysis 

    Ramos Cordoba, Eloy (Date of defense: 2014-04-11)

    This thesis focuses in the development and application of new tools for the analysis of the electron distribution in molecules, focusing on the concepts of local spins, and oxidation state. The thesis can be divided into ...

    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 ...

    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 ...