Bottom-up Coarse-Graining: Principles and Perspectives

Large-scale computational molecular models provide scientists a means to investigate the effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship between variations on the molecular scale and macroscopic observable properties facilitates an understanding of the molecular interactions driving the properties of real world materials and complex systems (e.g., those found in biology, chemistry, and materials science). As a result, discovering an explicit, systematic connection between microscopic nature and emergent mesoscopic behavior is a fundamental goal for this type of investigation. The molecular forces critical to driving the behavior of complex heterogeneous systems are…

• NS
  National Science Foundation

  Awards: CHE-2102677, 2102677
• UO
  University of Chicago
• KE
  Kwanjeong Educational Foundation
• NI
  National Institutes of Health

  Awards: F32-AI150477, GM063796, R01-GM063796
• DO
  Division of Chemistry

  Award: CHE-2102677