Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes 

Meliá Fortuño, Concepción (Date of defense: 2017-09-28)

A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with ...