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Taking Quantum Chemistry from Vacuum to the Real-World

Abstract

Quantum chemistry methods for predicting molecular energies and properties are amongst the most significant developments in chemistry. Notably, there are now robust methods that are routinely used to predict the thermochemistry of gas phase reactions with accuracy that can rival experiment.

This raises the question: why hasn’t theory replaced experiments?

In this talk, I will explain the underlying challenges that need to be overcome for computation to become a key driver for chemical design and discovery. I will present some of the methodological advances from my group to help bridge the gap between gas phase quantum chemistry and predictive modelling of real-world chemical reactions. This includes the development of rigorous quantum mechanics/molecular mechanics (QM/MM) models, and the use of machine learningto accelerate these calculations. I will also highlight recent examples of how computational chemistry simulations are used in my group to aid the development of improved anionophores and enzyme inhibitors.

Biography

Dr Junming Ho obtained his PhD from the ANU and has held research appointments at Yale and A*STAR. He is currently a Senior Lecturer in the School of Chemistry at UNSW. His research involves the development and application of rigorous computational models to predict reaction mechanisms, molecular properties, and drug-biomolecule interactions.