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000283768 1001_ $$0P:(DE-HGF)0$$aMunoz-Santiburcio, D.$$b0
000283768 1112_ $$aNIC Symposium 2016$$cJülich$$d2016-02-11 - 2016-02-12$$wGermany
000283768 245__ $$aPrebiotic Chemistry in Nanoconfinement
000283768 260__ $$aJülich$$bForschungszentrum Jülich GmbH, Zentralbibliothek$$c2016
000283768 29510 $$aNIC Symposium 2016
000283768 300__ $$a125-132
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000283768 520__ $$aWater 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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000283768 7001_ $$0P:(DE-HGF)0$$aMarx, D.$$b1
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