Predictive Mesoscale Chemistry

Multiscale Simulations of Non-Equilibrium Assembly and Organization

How can we predict and control the emergent mesoscopic phenomena that shape our living and material world from their underlying microscopic interactions? We develop predictive multiscale theory and computational methods at the intersection of chemistry, physics, materials science, and artificial intelligence to elucidate how molecular interactions give rise to emergent structure and dynamics at mesoscale, particularly far from equilibrium.

  • Mesoscopic non-equilibrium coarse-graining
  • We develop next-generation coarse-graining methodologies to predict non-equilibrium mesoscale continuum dynamics directly from microscopic molecular interactions.
  • Non-equilibrium material growth on surfaces
  • We build chemically specific multiscale models that connect atomistic simulations to mesoscopic continuum field descriptions for predictive control of non-equilibrium material growth and assembly.
  • Biomolecular phase separation and solidification
  • We uncover how protein sequence and molecular interactions encode the nucleation, growth, and liquid-to-solid transition dynamics of biomolecular condensates by constructing molecularly grounded field-theoretic frameworks.
  • Chemical principles of cellular development
  • We explore how stochastic molecular reactions shape robust cellular development in pattern formation and cell fate decisions by establishing unified multiscale tools linking molecular to multicellular scales.