Atomistic simulations in prebiotic chemistry a dialog between experiment and theory
CECAM-FR-IDF, University Pierre and Marie Curie, Paris, France
The scope of the workshop is to bring together scientists from different communities (physics, chemistry, biology, and Earth sciences) and different prebiotic subfields, sharing a common interest in computational or experimental research, at the atomic/molecular level, in the broad prebiotic chemistry field. To our best knowledge, this will be the first ever prebiotic workshop focused on theory and simulation, although of course with a strong experimentalist perspective, and the first ever CECAM workshop on the subject. Among the 18 world-experts in the field having already accepted our invitation, half of them are experimentalists. Younger participants will likely be more from theory and simulation, as we wish to identify the most interesting research routes for our community.
The workshop will focus on the atomistic mechanisms of prebiotic synthesis of small organic molecules and biomolecules from simple inorganic precursors (water, ammonia, methane, methanol, hydrogen cyanide, carbon mono- and di-oxide), in different environments and thermodynamic conditions of potential "early Earth" interest. We wish to consider a wide variety of prebiotic scenarios: our particular focus will be on the effect of UV irradiation, electric discharge, hydrothermal conditions, mineral surfaces, meteoritic impacts, and so forth on the mechanistic pathways. In fact, macroscopic geochemical models strongly rely on the energetics and kinetics profiles of “basic” reactions, which makes the atomistic approaches an indispensable tool for the general understanding. To cite an example, the role of formamide in the prebiotic context is the subject of a heated debate within the community, as recent experimental and theoretical results (6, 10, 12, 13, 23, 24) suggest a much more prominent role than thought so far.
The aim of the workshop is thus to foster an open dialog between experimentalists and theoreticians from those different subfields and to contribute to identify a more common view of the most relevant prebiotic scenarios, and thus the most promising research directions for the next future. In particular, it will allow experts in the field of theoretical modelling, going from ab initio methods through classical molecular dynamics, coarse-grained models up to multi-scale techniques, to discuss the hottest research problems about the origin of life and define the best strategies to tackle them.
Judit Sponer ( Institute of Biophysics, Brno ) - Organiser
Fabio Pietrucci ( Sorbonne Université ) - Organiser
A. Marco Saitta ( IMPMC - Université Pierre et Marie Curie (UPMC) - Paris ) - Organiser
Rodolphe Vuilleumier ( Sorbonne Université - ENS-PSL ) - Organiser
Franz Saija ( Istituto per i Processi Chimico-Fisici - CNR ) - Organiser