University of Calgary

Advancing molecular simulation

UToday HomeAugust 1, 2012

Researcher Edelsys Codorniu-Hernandez of the department of chemistry was among those participating in a five-day summer school last week at the university, exploring advanced molecular simulation methods. Photo by Riley BrandtResearcher Edelsys Codorniu-Hernandez of the department of chemistry was among those participating in a five-day summer school last week at the university, exploring advanced molecular simulation methods. Photo by Riley BrandtAbout 35 PhD students, post-docs and faculty gathered for a five-day summer school last week that explored a number of advanced molecular simulation methods.

Six different research groups across two departments in the Faculty of Science, chemistry and biological sciences, use molecular simulation – a process that employs powerful computers to simulate the interactions between atoms to help understand properties of materials. Molecular simulation is an essential part of biomedical, chemistry and material research and it plays an important role in engineering as well.

“University of Calgary has a unique strength in molecular simulation, with at least six groups using physics-based computer models at the level of electrons, atoms, and molecules,” says Peter Tieleman, a professor in the biological sciences department in the Faculty of Science. “We are trying to combine our knowledge in these different groups and learn about the whole spectrum of methods we use.”

Molecular simulation ranges from very detailed quantum mechanical calculations on a few atoms to models that follow large groups of molecules on a millisecond time scale. Researchers in the different groups are involved in a broad range of projects, including catalysis, interpretation of spectroscopic experiments, crystal growth, the chemistry of gas hydrates, electron transfer in biology, drug development, biotechnology applications and the properties of biological membranes.

Over the course of the week, participants benefitted from instructors’ and each others’ extensive experience in simulation methods. By the end of the week, participants were equipped to start using these methods in their own research.

Tieleman says another benefit to the summer school is simply increasing the contact between the members of the different groups.

“My secret agenda is if they all have enough coffee and lunch breaks with people from the other groups they will start collaborating without me even knowing about it,” he says.

Last week was the first formal occasion the different groups have worked together, but it won’t be the last. And the plan is to repeat the summer school again next year.

“The idea is at some point, next year perhaps, we’ll open the summer school up to students outside Calgary,” says Tieleman.