Computational Studies of Nanomaterials
The Ytreberg group is interested in two broad research areas:
- Developing new computational and theoretical techniques for physics and biophysics; and
- Using computer simulation to understand properties of, and interactions between, biomolecules and nanomaterials, typically via interdisciplinary activities.
Designing Selective Nanosensors
Computational studies are being used to understand analyte binding to macrocycles (see Figure). Using this detailed understanding,
macrocycles can be chemically engineered to bind different analytes. A selective nanosensor can then be built by decorating nanowires or nanosprings with gold nanoparticles and then attaching macrocycles to the gold.
Predicting the catalytic properties of nanomaterials This is a collaborative project with David McIlroy. The central idea is to use Metropolis Monte Carlo simulation to understand, and thus predict, the catalytic properties of nanowires and nanosprings.