Research in the Yaliraki group is concerned with developing theory to study the structure and dynamics of mesoscopic systems in complex environments. Of particular interest is understanding the properties of biomolecules and molecular-based materials when in strong interaction with their environment - such as when assembled in nanostructures. The motivation is to elucidate the microscopic driving interactions for assembly, to follow the evolution of the ensuing properties from single species to the mesoscale and to unravel the dependence of quantum properties on topology and geometry of the components of the composite system.

While accurate methods exist both for isolated small molecules and bulk materials, new theoretical methods are needed to choose the relevant variables (rather than to completely enumerate them) that span time and length scales so that mesoscopic systems at the interface of modern chemistry, materials science and chemical biology can be addressed. Our approach relies on a combination of analytical and computational tools from quantum and statistical mechanics as well as applied mathematics. We collaborate with several experimental groups in the United States, Israel and Europe.


Multiscale Theory and Computational Methods

  • Infinitesimal rigidity theory for prediction of conformational motions & cluster decompositions
  • Clustering & time scales in Markov chains
  • Theory of memristors

Molecular Basis of Disease

  • Viral capsid assemply
  • Protein aggregation in neurodegenerative disease

Design in Biosystems

  • Scaffolds for artificial heart