New research involving the NCI Australia supercomputer could hold the key to unlocking the power of enzymes, allowing them to potentially be used to break down toxic pollutants or heal wounds faster.
Enzymes can help speed up chemical reactions, making them an essential part of every living organism and many industrial processes. Associate Professor Colin Jackson from The Australian National University Research School of Chemistry says, "Enzymes have extraordinary potential in industry and medicine.
"The problem is the enzymes we find in nature often haven't evolved to do the jobs we want them to do – so to make them work for an industrial or medical application we need to engineer them. Or, even better, redesign them from scratch."
Snapshots of three different binding modes of the enzyme molecule from computer simulations. Read more.
The team looked at how to make designed enzymes more efficient by focusing on one of the first successfully designed ones, Kemp Eliminase, through a combination of quantum chemistry simulations and experimental approaches. Professor Michelle Coote, also from the ANU Research School of Chemistry, and long-time user of NCI, led the computational aspects of the research.
"The quantum chemical calculations and molecular dynamics simulations run at NCI helped us understand how the enzyme works.
"By looking into some of the quantum interactions taking place during chemical reactions, we were able to investigate aspects of the enzyme that are inaccessible with only experiments," said Professor Coote.
The research could be particularly significant in areas of medicine and environmental remediation. Enzymes can help wounds heal more quickly and even degrade plastics.
"It opens up a lot more possibilities in terms of how we can use enzymes. You could potentially find new uses for them, such as breaking down toxic pollutants," Associate Professor Jackson said.
"There are many applications that we'd like enzymes to be able to do, or be better at – so we can use what we've learned to better design them to do what we want.
The research was carried out in collaboration with NCI Australia, the Australian Synchrotron and Uppsala University in Sweden. You can read the publication here: https://www.nature.com/articles/s41467-018-06305-y.
