Principal Investigator

A J Oakley Coordination Chemistry and Spectro-Electrochemistry, RSC, ANU

Project Title

Long timescale molecular dynamics simulations of serpins

Brief Description for General Publications

Biological molecules such as proteins can change shape in order to carry out their functions. Molecular dynamics is a computational tool for investigating these dynamic properties of molecules. We are interested in a class of proteins called serpins, that are implocated in a wide variety of biological functions and in disease. Using the ANUSF, we hope to understand the dynamic behaviour of a serpin called plasminogen activator inhibitor. The results from this research will provide insights into how this protein functions and how it might be modified for use in cancer treatment.