Computational simulation of prebiotic processes

One of the most intriguing and fascinating topics in science is to figure out how the complexity of life arose. It is known that planet Earth is 4.5 billion years old with the first evidence of a cyanobacterium dating back to 3.5 billion years (Schopf, [1]). During the years, a lot of experiments have been carried out and theories have been proposed in an attempt to clarify the elementary chemical steps that led to the appearance of life, which cover different stages according to the degree of complexity of the entities involved: i) synthesis of basic building blocks in manners compatible with the hostile environment in the early Earth, ii) formation of biopolymers (nucleic acids, proteins) and iii) emergence of supramolecular architectures. Understanding these complex plots involve an interdisciplinary approach in which chemistry, geology, catalysis by minerals and radiation effects play the key role. In this talk it is shown how in silico modeling by quantum mechanical methods provides structures and energetic as well as mechanistic reaction details relevant to prebiotic chemistry. In particular, reactions of astro-biochemical interest and processes related to the polymerization of amino acids on the rocks are dealt with, in which the role of naturally occurring inorganic surfaces (icy particles and silica-based materials, respectively) as catalysts is highlighted. REFERENCES [1] W. J. Schopf, Science, 1993, 260, 640-646