Pathway bifurcations – a mechanism in which the ‘barrier’ to a reaction in organic chemistry leads to two or more chemical products – have the potential to be incredibly valuable, as opposed to currently “quietly sapping the efficiency of industrial processes,” as Dr Burns puts it. For example, controlling pathway bifurcations could help in the synthesis of agrochemicals and pharmaceutical compounds: “Yields can be improved, side reactions minimised and unusual products can be accessed with exquisite selectivity,” explained Dr Burns.

And yet where pathway bifurcations occur is not well understood, and the methods used to date to control these reactions have not worked. “Today, we have no way of finding these reactions from first principles, only by happenstance. We want to find a way of giving chemists control over these processes, which can enrich and support our society”.

To better understand the processes that lead to pathway bifurcations, Dr Burns knew he needed access to significant high-performance computing power. That’s when he turned to QCIF, who initially helped him to access available HPC resources via QCIF’s QRIScloud service, and Tinaroo, a UQ-specific HPC.

A year after using those HPCs, Dr Burns was even more fortunate to be able to take his research to the next level using Australia’s fastest supercomputer, Raijin, via QCIF’s share, which enables ECRs like him to get their start using national-level HPCs.

QCIF’s partner share agreement with National Computational Infrastructure (NCI), the Canberra-based ‘home’ of Raijin, not only provided Dr Burns with access to Raijin, but also a grant-of-sorts of about $5,000 in supercomputing time, which he’ll use in support of further grant and fellowship applications.

Dr Burns said QCIF’s facilities has allowed him, as a young researcher, to forge collaborations with domestic and international academics, namely Professor Craig Williams of UQ and Professor Dean Tantillo of University of California, Davis; conduct his own original research and publish a paper in the Organic & Biomolecular Chemistry journal, with many more papers in the works.

“The supercomputing infrastructure provided by QCIF really is an excellent service. The facilities are world-class and the staff are incredibly helpful. Most importantly, it democratises HPC resources and know-how and has allowed me to get ‘my foot in the door’ on my way to an academic career… My research has been wholly enabled by the resources available through QCIF.”

Dr Burns said he also particularly appreciated the face-to-face help he’s received from QCIF and RCC (UQ’s Research Computing Centre) staff, especially through RCC’s monthly ‘Introduction to HPC’ workshops, led by QCIF eResearch Analyst (and RCC HPC Manager) Dr David Green, and via UQ’s weekly Hacky Hour, an informal meetup which assists researchers with research-related I.T. issues, frequented by QCIF’s UQ-based eResearch Analysts, such as Dr Marlies Hankel and Dr Nick Hamilton, as helpers.

Dr Burns ‘pays it forward’ by using what he has learnt to help others at UQ. “I assist any interested researchers or students who have problems where computational techniques may be of use.”

As a result of his hard work and access to world-class resources and expertise, the future of Dr Burns’ research career is looking bright. “I’ll be publishing more research articles very soon and using the outcomes of my initial [QCIF/RCC] ‘grant’ to apply for competitive fellowships and scholarships. I’m collaborating with other academics and even encouraging undergraduate students and researchers to interface with QRIScloud’s excellent facilities. The more, the merrier!”

Summary

Photo by Kelsea K Photography.

Researcher:
Dr Jed Burns
Early Career Researcher
School of Chemistry and Molecular Biosciences
The University of Queensland

Research community:
Chemistry

Resources used:

• Raijin via QCIF’s share:
  • 72 GB storage
  • 100 GB scratch space when running
  • 1 node (16 cores) for a typical job
• Tinaroo via UQ:
  • 120 GB scratch space
  • 1 node (24 cores).