The goal of this work is to enhance the understanding and performance of fluorine-free formulations based on siloxanes and glycosides for fire suppression on diverse fuels. We approach this goal by using a computational chemical design paradigm, combining molecular dynamics and statistical design to link attributes to measured fire suppression performance. This project directly aligns with the green chemistry mission of designing safer chemicals with lower toxicity and environmental impact. Herein, we show the initial results of screening through various functionalizations, modifications, and synergistic mixing options to enhance interfacial performance. We are now working on down-select to the most promising component formulations and starting to synthesize and test these formulations for fire fighting performance. Using this computational chemical design approach to down-select also reduces the potential waste generated from traditional experimental chemical discovery efforts. This work also feeds into ongoing and future efforts to use renewable feed stocks that are degradable.