The ability to model complex molecular systems is crucial for advances in precision medicine.  The progress in this direction requires enormous computational power.  It is really computationally expensive to use high-level quantum calculations to obtain convergent sampling on the many configurations needed to reliably describe the free energies of even medium sized systems.  The solution to this challenge (and related problems) has been solved from the realization that a description of the properties of complex systems does not require the representation of all parts of the system at the same level of detail and finally from choosing optima models for described simulated systems.

  • fighting drug resistance 

  • beat pathogens in their own games 

  • design of drugs that interfere with protein-protein interactions

  • rationale enzyme design 


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