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Unveiling the many possible chemical routes through which life might have originated and evolved on early Earth is a task traditionally faced by means of peculiar experiments. However, in the last few years, state-of-the-art computational approaches have been put forward as powerful investigative tools in the wide spectrum of problems connected with the “origins of life” enigma. Advanced supercomputing techniques are nowadays able to simulate systems approaching the experimental complexity of a real sample, which they can model with the unprecedented reliability and precision conferred by Quantum Mechanics. In this way, avant-garde simulation methods such as ab initio molecular dynamics (AIMD), have suggested – with an atomistic detail – new chemical pathways for the synthesis of essential prebiotic species such as, e.g., amino acids [1].
Since ab initio simulations are nowadays capable to efficiently simulate disparate energy sources (i.e., electrical discharges [2], shock-waves mimicking meteoritic or grain impacts [3], high pressure/temperature regimes simulating hydrothermal conditions, UV radiation, etc.) most of the environments where life might have begun – both on Earth and in the outer space – can be reproduced to a high degree of reliability. Furthermore, novel metadynamics approaches [4] allow for the precise evaluation of the “plausibility degree” of each possible chemical pathway leading to the onset of prebiotically relevant molecules. This way, avant-garde computing educated with the laws of Density Functional Theory and Statistical Mechanics is able to reliably discern the most probable chemical route(s) within the a priori complex reaction network identifying a specific chemical transformation.
In this talk, after a brief examination of the basic concepts underlying those computational techniques, I will present disparate recent results gathered via advanced computing and that have offered novel insights not only in prebiotic chemistry but also in the more fundamental chemical physics scenario.