Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química)
Ugliengo, Piero (Università di Torino. Dipartimento di Chimica and NIS)

Data:	2019
Resum:	There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. The hurdle of an overly diluted primordial soup occurring in the free ocean may have been overcome by the adsorption and concentration of relevant molecules on the surface of abundant minerals at the sea shore. Specific organic-mineral interactions could, at the same time, organize adsorbed molecules in well-defined orientations and activate them toward chemical reactions, bringing to an increase in chemical complexity. As experimental approaches cannot easily provide details at atomic resolution, the role of in silico computer simulations may fill that gap by providing structures and reactive energy profiles at the organic-mineral interface regions. Accordingly, numerous computational studies devoted to prebiotic chemical evolution induced by organic-mineral interactions have been proposed. The present article aims at reviewing recent in silico works, mainly focusing on prebiotic processes occurring on the mineral surfaces of clays, iron sulfides, titanium dioxide, and silica and silicates simulated through quantum mechanical methods based on the density functional theory (DFT). The DFT is the most accurate way in which chemists may address the behavior of the molecular world through large models mimicking chemical complexity. A perspective on possible future scenarios of research using in silico techniques is finally proposed.
Ajuts:	Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1320 Ministerio de Economía y Competitividad CTQ2017-89132P
Nota:	Altres ajuts: Ministero dell'Istruzione, dell'Università e della Ricerca (MIUR), and Scuola Normale Superiore (project PRIN 2015, STARS in the CAOS-Simulation Tools for Astrochemical Reactivity and Spectroscopy in the Cyberinfrastructure for Astrochemical Organic Species. Cod. 2015F59J3R).
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Prebiotic chemistry ; Theoretical chemistry ; Surface modelling ; Mineral surfaces ; Early earth ; Density functional theory ; Origin of life
Publicat a:	Life, Vol. 9, Núm. 1 (March 2019) , art. 10, ISSN 2075-1729

DOI: 10.3390/life9010010
PMID: 30658501

44 p, 6.2 MB

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