Core Technologies for ChemBioIT Roadmap: Shortlist
- Simulation of ChemBioIT processes and subsystems
Simulation relevant to fabrication needs to be done at several resolutions with very small systems being investigated with quantum-chemical properties, small systems via molecular dynamics, intermediate systems with coarse-grained particle dynamics (e.g. DPD, SPH) and large systems with container-based simulations or via stochastic or deterministic differential equations. Incorporating information processing into simulated models is straightforward as long as these models are particle-based. Systems biology simulations up to whole cell function are now approaching the complexity if not yet predictive power required for multiscale autonomous fabrication.
- Simulation integrated design and programming for ChemBioIT
ChemBioIT fabrication typically involves a hierarchy of complex dynamical systems. The design and programming of such systems requires integrated simulation that can only involve idealized modular subsystems due to computational bottlenecks. Systems must also be architected to allow efficient and reproducible customization and programming for desired properties.
- Simulation integrated evolution for ChemBioIT
The integration of complex system simulations into evolutionary processes will allow a more effective usage of limited test bandwidth (restricted to residual uncertainties). This is expected to become increasingly important in the iterative design and optimization of complex semiautonomous fabrication processes spanning the molecular to microscales.