PhD thesis – Karmen Condic-Jurkic

Theoretical advances and the development of information technology over the last decades have combined to place computational approaches to molecular modelling at the forefront of scientific research. As such, modern molecular modelling can be considered to be a powerful tool in the investigations of various processes taking place at the atomic level – from simple chemical reactions to the association of large molecules into complex structures. As an example of the latter, biological systems represent a special challenge for modelling due to their complexity and the intricate liaisons between quantum events and the macroscopic behaviour of living systems. Chemical reactions, on the other hand, are the elementary steps of numerous cellular processes, in which enzymes, as biological catalysts, play a crucial role.