Ivan Welsh

Citation

Thesis Title
On Using Automated Algorithms to Parameterise Molecules for Molecular Dynamics Simulations and Investigating Suitable Ensembles for the Simulation of Naphthalimide Monolayers

Read article at Massey Research Online:

Molecular dynamics simulations provide a means to investigate molecular processes at an atomic resolution. In order for these simulations to process, the molecules to be investigated must undergo parameterisation so that their interactions with one another can be described correctly. Mr Welsh developed algorithms which automatically perform parameterisation of such molecules in a fraction of the time existing methods require. The algorithms utilise complex mathematical techniques to identify and combine parameters which will describe the molecules accurately at the atomistic level. These methods have application in areas such as functional design of carbon capture materials, high throughput anti-cancer drug design and degenerative disease modelling.

Supervisors
Associate Professor Jane Allison
Distinguished Professor Peter Schwerdtfeger