El próximo martes, 17 de junio, tendrá lugar el acto de defensa de la Tesis Doctoral con título: “Modelling Asparaginases for Leukemia Treatments: Multiscale Simulations as a Guide for Enzyme Design”, por Milorad Andelkovic.

Esta tesis ha sido dirigida por los profesores Iñaki Tuñón y Javier Ruiz Pernía. El acto de lectura de la tesis tendrá lugar a las 10:30h en el Salón de Grados de la Facultat de Química (Edificio E, 1er piso).

Abstract resumido:

Dive into the molecular world of L-asparaginases, hydrolase enzymes that play a crucial role in leukemia treatment. This thesis unravels their catalytic mechanisms, revealing how their oligomeric structure is intricately linked to their enzymatic activity. Through molecular simulations, quantum mechanics and free energy calculations, we explore the forces driving enzymatic activity and stability. Guided by all these insights, we used a deep-learning-based approach to redesign the native enzyme - paving the way for more effective leukemia treatments.