Amir Irani

Citation

Thesis Title
Charged polysaccharides as model polyelectrolytes: Computational studies of transport and conformational properties

Read article at Massey Research Online:

Homogalacturonans are polysaccharide co-polymers of galacturonic acid and its methylesterified counterpart that play a crucial role in the mechanobiology of the cell walls of all land plants. Mr Irani explored the use of computational approaches, in particular molecular dynamics (MD), to calculate the conformation of such polyelectrolytes in solution and to describe their transport properties in electric fields. The free solution electrophoretic mobilities of galacturonides were calculated using MD simulations and shown to capture experimental results well, even for samples that possessed high charge densities. Configurations of these polyelectrolytes in dilute solution, and how the interactions between several chains can lead to the spatially heterogenous nature of polyelectrolyte solutions were determined and compared with results from small angle X-ray scattering. Mr Irani’s research has demonstrated how state of the art MD approaches can provide insights into experimental results obtained from fundamentally interesting and biologically relevant polyelectrolytes.

Supervisors
Professor Bill Williams
Dr Fu-Guang Cao