ROSSIOL-XSM · Theoretical study of the interaction of nucleotides with Mz+-montmorillonite clay. On the understanding of the possible role of mineral clays in the origin of life

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Project objective

The formation of biological macromolecules such as polypeptides and DNA on the early Earth required the polymerization of their respective single components, aminoacids or nucleotides.Biological polemirerizations (both formation of phosphodiester and peptide bonds) occurs through dehydration, so that it is hard to conceive that it took place in a rich water environment, like the one of the primordial ocean. It is in this respect that the role played by mineral surfaces became crucial, because of their ability to bound biological molecules (aminoacids and nucleotides) to the active sites exposed at their surfaces.Indeed, in recent years it has been shown that the synthesis and polymerization of various biochemical monomers have been obtained in presence of clay minerals. The present project pretends to study the role as possible catalysts of these mineral surfaces (specially the silica-based ones) in the synthesis of polypeptides from a theoretical point of view. In particular, we will focus on the effects in the synthesis of biological molecules caused by the presence alkaline and alkali-earth cations in montmorillonite.That is we will study in a first step the structure of this clay material and after that the interaction of nucleotide groups (phosphate, sugar ring and RNA base) with the clay surface and the metal cation. To achieve the defined objectives full DFT periodic calculations will be mainly used to characterize geometry and electronic structures and spectroscopy properties.In addition to this, periodic molecular dynamics will be also used to study the evolution of the systems with time. This latter approach has never been used by Xavier Solans Monfort and it is of great interest for his scientific formation.

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Participants

• UNIVERSITA DEGLI STUDI DI TORINO · TORINOCoordinatorItaly

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