Computational approaches are nowadays a full, self-standing branch of chemistry, both for their quantum-based (“ab initio”) accuracy, and for its multiscale extent. In prebiotic chemistry, however, due to the instrinsic complexity of the chemical problems, ab initio atomistic simulations have so far had a limited impact, with the exception of a few relevant studies. Surprisingly, even the celebrated Miller experiments, which historically reported on the spontaneous formation of amino-acids from a mixture of simple molecules reacting under an electric discharge, have never been studied at the quantum atomistic level.
Here we set the general problem of chemical networks within new topology-based concepts, using search algorithms and social network data analysis. This allows a very efficient definition of reaction coordinates even in the complex chemical environments which are typical of likely prebiotic scenarii. We thus report on the first ab initio computer simulations, based on quantum physics and a fully atomistic approach, of Miller-like experiments in the condensed phase. Our study  shows that glycine spontaneously form from mixtures of simple molecules once an elec-tric field is switched on. We identify formic acid and formamide  as key intermediate products of the early steps of the Miller reactions, and the crucible 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 perspective, 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 in fully realistic prebiotic solution environments , as well as, in a collaboration with NASA, the reaction networks of relevant amino-acids in meteoritic parent bodies, with the aim of addressing the origin of chirality . All these results pave the way to novel computational approaches in the research of the chemical origins of life.
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