Lukas Wirz

Citation

Thesis Title
Graph Theoretic and Electronic Properties of Fullerenes and Biasing Molecular Modelling Simulations with Experimental Residual Dipolar Couplings

Read article at Massey Research Online:

Mr Wirz investigated two types of molecular systems using specific models to represent them.  Fullerenes (a class of cavernous all-carbon molecules) have attracted great interest in recent years due to their topological and electronic properties and their close relation to carbon nanotubes and graphene.  His research contributed to a computer program that uses graph theoretical algorithms to generate and analyse their molecular structures, with respect to chemical, electronics as well as purely mathematical properties of their underlying graphs.  Understanding proteins is a pathway to medical applications and understanding of physiological processes in general.  The functionality of proteins heavily depends on their internal motion which is accessible through molecular dynamics simulations.  In this work, a widely used molecular dynamics program was expanded such that experimentally measured orientations of atomic pairs are taken into account.  This allows for more accurate simulations of proteins and hence better understanding of their structure and motion.

Supervisors
Distinguished Professor Peter Schwerdtfeger
Dr Elke Pahl
Associate Professor Jane Allison