Universitat de Girona
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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
Aromaticity is a widely used concept in the prediction, design, and understanding of key aspects related to reactivity, structure, and properties of molecules. Linked to cyclic or three-dimensional ...
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 ...
Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can ...
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 ...
