Empleo de la química computacional en el estudio del comportamiento de receptores sintéticos y biológicos frente a moléculas biológicamente activas

Abstract

Computational chemistry, which uses concepts and theoretical models from classical physics and quantum mechanics incorporated into software, is one of the fields with greater evolution during the last decades. The rapid evolution of hardware and software, as well as the multitude of fields where computational chemistry can be applied, have made it an indispensable resource in areas as diverse as drug discovery or materials design. This doctoral thesis is based on the study of receptors, both synthetic and biological, using high-performance computing techniques. In this way, both the design and the subsequent analysis of the behaviour of molecular imprinting polymers (MIPs), which are used as selective adsorbent material towards certain molecules of interest due to their bioactive characteristics, are carried out. Furthermore, a behavioural study of several enzymes present in the human body as target proteins against molecules and peptides, is performed, allowing to predict the bioactivity of these ligands in a computational way.