Here we set the general problem of ab initio calculations in prebiotic chemistry by defining chemical networks within a new topology-based definition of reaction coordinates . We thus report on the first ab initio computer simulations, based on quantum physics and a fully atomistic approach, of the celebrated Miller experiment in the condensed phase. Our study  shows that glycine spontaneously form from mixtures of simple molecules once an electric field is switched on. We identify formic acid and forma-mide  as key intermediate products of the early steps of the Miller reactions, and the cruci-ble of formation of complex biological molecules, as confirmed by our recent experimental and theoretical study on high-energy chemistry of formamide . From a broader chemical per-spective, we show that formamide plays the role of hub of a complex reaction network in both the gas and the condensed phase . We are now going on a larger scale, studying the atomistic mechanisms of RNA nucleotides synthesis , meteoritic amino acids  and sugars  in fully realistic prebiotic solution environments. All these results pave the way to novel computa-tional approaches in the research of the chemical origins of life .
References:  Physics of Life: Reviews (2019).  PNAS (2014).  PNAS (2015a).  PNAS (2017).  PNAS (2015b).  J. Phys. Chem. Lett. (2018).  ACS Earth Space Chem (2018).  Chem Comm (2018).
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