Contribution to a conference proceedings

FZJ-2016-02055

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Prebiotic Chemistry in Nanoconfinement

Munoz-Santiburcio, D. ; Marx, D.

2016
Forschungszentrum Jülich GmbH, Zentralbibliothek Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/10422

Abstract: Water presents extremely different properties depending not only on conditions like temperature and pressure but also on the local environment (bulk vs. interfacial water), which in turn profoundly affects chemical reactions in solution. Here, we present the results of extensive ab initio molecular dynamics and metadynamics simulations in which we study some properties of nanoconfined water in mackinawite and a whole pathway for prebiotic peptide synthesis via glycine and COS condensation. It is shown that the special chemistry observed in this system is the result of the interplay between the steric and entropic effects intrinsic to nanoconfinement and the different dielectric properties of nanoconfined water compared to the bulk. The results show that prebiotic peptide bond formation is enhanced in nanoconfined water, while peptide hydrolysis is hindered, thus making this environment highly suitable for prebiotic polypeptide synthesis.

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Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Appears in the scientific report 2016

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Database coverage:

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