AIBN Seminar Series “Bigger is Not Always Better” – Debunking Myths in Computational Chemistry

We are pleased to present Junming Ho from UNSW to speak on the topic “Bigger is Not Always Better” – Debunking Myths in Computational Chemistry.

When: Thursday May 16th

Where: AIBN Level 1 Seminar room or online via zoom. click here to join

Time: 11am

Abstract

One of the Holy Grails in Computational Chemistry is the ability to reliably predict the properties of molecules and outcomes of chemical reactions. Realisation of this goal would mean that time-consuming experiments can be increasingly replaced using accurate computer simulations.

In this talk, I will highlight some of the current challenges in the field, including the need to debunk false beliefs in the practice of computational chemistry. I will present case studies to demonstrate why “bigger is NOT always better” in the context of electronic structure calculations of reaction thermochemistry, or the prediction of membrane permeability of drug molecules. I will also highlight recent examples of how computer simulations are used in my group to uncover structure-activity relationships to help design improved anionophores and enzyme inhibitors.

Bio

Junming Ho obtained his PhD from the ANU and has held research appointments at Yale and A*STAR. He is currently an Associate Professor 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. He also enjoys teaching and developing resources to enhance students’ (and his) understanding of chemistry.