Monday, 17 July 4:00pm – 5:00pm

This seminar will be delivered in Chemistry Lecture Theatre 4 and Online (Zoom) Please email chemistry.researchsupport@sydney.edu.au for zoom link and password.

Speaker: Dr Wanting Jiao, Victoria University of Wellington

Host: Dr Johnny Liu

Title: Exploring Enzyme Function Using Computational Tools – Insights Into Catalysis And Allostery

Abstract: Enzymes are exceptional biocatalysts responsible for driving essential biochemical processes. They exhibit remarkable capabilities to catalyse chemical reactions within their active sites while also responding to allosteric modulation from ligand binding at distant sites. Computational tools, in conjunction with experimental observations, provide a powerful approach to unravel these mechanisms. In this research talk, I will discuss the mechanisms of allostery and/or catalysis in three intriguing enzymes: DAH7PS, ATP-PRT, and MTAN. Through these case studies, I will illustrate how a range of computational methodologies, such as molecular dynamics simulations and quantum mechanical/molecular mechanical (QM/MM) calculations, helped us gain valuable insights into the precise mechanisms governing enzyme catalysis and allosteric regulation.

Bio: Dr Wanting Jiao is a computational biochemist interested in studying mechanistic details of enzyme function. Originally trained as a chemistry undergraduate, she embarked on researching proteins and enzymes using computational methods during her Ph.D. study. Wanting received her Ph.D. in Chemistry from the University of Canterbury in 2012. In 2017, after a postdoctoral fellowship in the Biomolecular Interaction Centre at the University of Canterbury, she took on a scientist position at the Ferrier Research Institute in Victoria University of Wellington, New Zealand. Wanting is currently a senior scientist at the institute leading and contributing to multiple projects using her computational skills. She studies mechanisms of enzyme catalysis and allosteric regulation using a range of computational techniques including molecular dynamics simulations, QM/MM calculations, ligand docking, virtual screening, and homology modelling.