James GauldWhen a PhD project introduced him to the magic of catalysis, James Gauld knew he was hooked. But when a post-doc allowed him to zero in on enzymes, he understood this would be his calling.

“I don’t know what happened, but it grabbed my brain,” says the computational enzymologist. “We can look at all steps along a pathway – and at alternative ones – and question why a reaction went this way and not another way.”

Gauld, who received his PhD from the Australian National University, did his post-docs at the Institution of Quantum Chemistry, Uppsala University, Sweden and at Dalhousie University. Today, he leads a research group at the University of Windsor that uses computer models to change a single atom or remove a specific interaction to gain insight into how mutations change outcomes, especially in human health.

“Many diseases are related to a mutation of proteins,” says Gauld. “So if you want to design a new catalyst to affect this, you need to know how the protein or enzyme works. For example, there are ancient enzymes that can proof-read their products – they can self-correct.”

Gauld’s research has important implications for understanding how biocatalysts work and potentially for related fields such as drug development. He applies a broad range of computational methods to understand the chemistry and interactions of physiologically important biomolecular species and systems. His primary interest is the use of multi-scale computational approaches – using molecular dynamics, quantum mechanics and molecular mechanics to investigate physiologically key enzymes.

“There is so much fundamental chemistry about enzymes we still don’t understand,” he says. “Enzyme don’t say ‘I’m going to only apply option one today.’ They’ll say ‘I’ll take a bit of option one, and a bit of option two or more to make the desired product.’”

He works hard to guide students to their own moments of discovery about the chemistry of enzymes: “I love it when their eyes light up and they say, ‘Look what I found.’”

Both inside and outside the classroom, Gauld is dedicated to helping the next generation of computational chemists make their mark. As the secretary treasurer for the Physical, Theoretical and Computational Division of CIC, he helps coordinate funding, conferences and student awards.

In 2019, he also co-organized Canada’s first LGBTQ+ in STEM conference at the University of Windsor. While there are national LGBTQ+ in STEM networks in the U.S., the U.K. and Australia, “it’s a voice that’s been missing in Canada,” says Gauld.

The first conference drew about 90 people from across the country and the second – moved online because of the pandemic – had more than 300 participants from around the world.

“For one student, it was their first scientific conference and they were able to be themselves. They said it was the first time they felt like they belonged,” says Gauld.  “We’re starting to form a community, and not just in chemistry, but other areas of STEM.”