Objectives: to simulate by means of computational chemistry and molecular modelling processes occurring on the surfaces of cometary and meteoritic grains, specifically those that lead to the formation of biomolecules identified in these asteroidal bodies, i.e., amino acids, sugars and nucleobases.
In particular, the tasks to develop are:
- to construct realistic structural models of surfaces present in cometary and meteoritic grains,
- to characterize the elementary physico-chemical steps involved in the biomolecule synthetic routes occurring on the grain surface models with static (i.e., PES characterization) and molecular dynamics (AIMD and metadynamics) simulations, complemented by kinetic calculations, and
- to determine the actual role of the surfaces in the studied reactions.
More information can be found in the file below: