A New Route to the Prebiotic Synthesis of Glycine via <i>Ab Initio</i>-Based Machine Learning Calculations
Léon Huet, Timothée Devergne, Théo Magrino, A. Marco Saitta
Abstract
molecular dynamics and enhanced sampling techniques to explore and quantify novel potential pathways. Our protocol integrates state-of-the-art machine learning approaches, allowing us to sample relevant chemical spaces more efficiently. We discover a novel "oxyglycolate path", distinct from the "standard" Strecker mechanism, identify new intermediates, and provide a full thermodynamic characterization of all reaction steps. This alternative pathway aligns better with meteoritic and experimental observations, paving the way for further investigations. Integrating quantum accuracy and machine learning in prebiotic chemistry represents a methodological milestone advancing the exploration of life's prebiotic origins.