By Dr Giselle Roberts
Computational chemist, Dr David Wilson, is an expert at solving scientific problems that can’t be easily tested experimentally. Using the building blocks of the periodic table and a supercomputer, he models new chemical bonds and reactions.
“I’m particularly interested in unique sorts of chemistry, why things happen and how they happen at a fundamental level,” he said. “Using these theoretical tools we can take basic science to validate or predict experimental results. Computational chemistry doesn’t necessarily look at the predictable pattern, it investigates the alternatives. Some of it is basic discovery: Can we do it?”
Computational chemistry has been around since the 1960s, but it is only in recent years that the synergy between the lab bench and modelling is becoming more commonplace. Up to 25 percent of all chemistry publications now include computational calculations.
“The impact of computational chemistry has been enhanced by Moore’s law of computing power, which doubles every 18-24 months,” Wilson explained. “These improvements in technology and capability will allow us to study bigger biological molecules like proteins.”
“At present, we don’t have the massive RAM needed to do that. We always have to make a trade-off between the methods we use and the size of the molecule. The bigger the molecule, the less accurate the method. Greater computing power will be a game-changer, the sky will be the limit in terms of what we can achieve.”
It’s a bright horizon for Wilson, who loves computers and discovery without the “unpleasant smell of the chemistry lab.” “Computational chemistry has given me the opportunity to explore,” he said. “I can try out a whole range of novel ideas without the risks of experiments. And we don’t just calculate things. We are providing a conceptual understanding of what is happening at a molecular level. That is exciting.”