Dresden 2017 – wissenschaftliches Programm
BP 20.16: Poster
Dienstag, 21. März 2017, 14:00–16:00, P1A
Reactivity of ribonucleotides in hydrothermal prebiotic conditions: an approach from ab-initio molecular dynamics and NMR experiments — •Andrea Pérez-Villa1, Thomas Georgelin2, Jean-François Lambert2, Baptiste Rigaud2, Marie-Christine Maurel3, François Guyot1,3, Marco Saitta1, and Fabio Pietrucci1 — 1IMPMC/UPMC (Paris, France) — 2LRS/UPMC (Paris, France) — 3UPMC/MNHN (Paris, France)
The "RNA world" is one of the most accepted hypothesis of origins of life, due to the versatility of RNA in several chemical processes. Previous studies have investigated the RNA formation in different prebiotic scenarios, like the exposure to drying/wetting cycles and the role of mineral surfaces. However, the spontaneous synthesis of RNA monomers (ribonucleotides), in the primitive Earth is still a key question in the prebiotic chemistry field. In this work, we model the reactions involved in ribonucleotide formation/breakdown under hydrothermal prebiotic conditions, by means of ab initio molecular dynamics in explicit water. We exploit free-energy methods combined with a topological approach developed in our group able to accurately describe variations of chemical bonds. From this framework, we explore different reaction pathways for the nucleotide synthesis/degradation as well as quantitatively reconstruct the free energy surface. We also present a series of NMR experiments for the nucleotide to characterize the different substrates and products and determine the kinetics of the reaction, providing complementary information to the simulations and validating the predicted values from the free-energy calculations.