Accelerating Materials
Discovery & Development

  • Augment experimental-based cycle of synthesis-characterization with virtual cycle of CAD
  • CAD approach to narrow design space from upwards of 100 molecules to just 10 or fewer
  • Aim for two-fold speed up of design and testing


  • ProtoMD – a software platform for developing multiscale molecular dynamics (MD) algorithms
  • Deductive Multiscale Simulator (DMS) – a multiscale supramolecular system simulator preserving atomic resolution and achieving orders of magnitude in computational efficiency
  • All software open source available through nanoHUB and through webpage
  • Library of molecular structure amenable to self-assembly
  • Interatomic Force Fields for promising classes of self-assembling molecules