Follow Every Atom: Broadening the Scope of Molecular Simulation
Science is built on experiments and observations—and on theories that try to explain and connect them. With the rise of powerful computers, simulation (producing a model of something in order to study it) has become a third pillar of the foundation of science.
Interactions between atoms and molecules are behind every physical, chemical and biological process. Molecular simulation—now used in fields like physics, chemistry, material science, biotechnology, drug design and neuroscience—uses super computers and sophisticated models to understand these interactions.
Dr. Peter Tieleman, Canada Research Chair in Molecular Simulation, aims to develop models and algorithms that will broaden the scope of molecular simulation. He also wants to use these models to help solve a range of biological problems, from the mechanisms of cell function to drug-delivery technologies.
In biochemistry, molecular simulation typically relies on detailed models of the key players in cells—lipids, proteins, nucleic acids, carbohydrates—and a cast of smaller players. These models can include millions of individual atoms, and can span time scales from femtoseconds to milliseconds as well as length scales from the size of a water molecule to fragments of cells. They provide a level of detail that goes well beyond any experiment, and offer a unique window on the world of atoms and molecules.
One day, simulations will help solve some of the most pressing biomedical challenges of our time—from overcoming antibiotic resistance to realizing personalized medicine. Tieleman and his research team hope their work will contribute to such achievements.