Developing Methods for Simulating Nanostructured Materials
The Ortoleva group is developing methods for simulating nanostructured materials. The approach uses physics-based multiscale theoretical and computational methods. The methodology is used to discover pathways of supramolecular structures and their self-assembly (see Figure). With the Baik group, they are using their simulation methodology to design virus-like nanoparticles as the active ingredient of antiviral vaccines. With experimental data from the Lee group, their simulation approach is used for the computer-aided design of fibrils of Π-stacked molecules relevant to solar energy harvesting. In collaboration with the Jarrold group, they develop methods to guide simulations with nanocharacterization data to yield atom-resolved structures and their transition pathways.