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 Î -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.
Distinguished Professor
Robert & Marjorie Mann Chair
Distinguished Professor
Linda & Jack Gill Chair in Biomolecular Science
Luther Dana Waterman Professor 2015-2020
James F. Jackson Professor 2014-2022
Class of 1948 Herman B Wells Endowed Professor
Adjunct Professor, Physics
Associate Dean of Natural and Mathematical Sciences and Research
Associate Professor (O'Neill School of Public and Environmental Affairs),
Adjunct Professor (Chemistry)
Rudy Professor (O'Neill School of Public and Environmental Affairs)
Adjunct Professor (Chemistry)
Professor & Associate Vice President for Engagement
Professor, Department of Molecular and Cellular Biochemistry
Adjunct Professor