Zahra Shadfar

Citation

Thesis Title
Molecular dynamics simulation of inter-molecular interactions

Understanding how molecules interact is essential to understanding how chemical and biological systems function and how to manipulate them, for instance in drug design. Ms Shadfar used sophisticated computer simulations to study binding modes and interactions between molecules at a range of scales. The systems she studied were: the capture of ‘shape-shifter’ adaptable drug candidates by host molecules; proteins that control the growth of Mycobacterium tuberculosis, which causes TB; and proteins that participate in signalling pathways regulating cell growth, survival and proliferation, which are involved in cancer. Her simulations revealed that certain host molecules can selectively capture specifically shaped guest molecules, setting the scene for adaptable drugs. This provided insight into how TB initiates growth in response to nutrient availability and built towards an understanding of how protein co-factors affect kinase membrane binding and the onset of cancer.

Supervisors
Distinguished Professor Peter Schwerdtfeger
Dr Jane Allison