5e073a2f359cbabb74f88860a2884fda  intjoumolsci_a2009v10n3p746.pdf
c9e40b6713cf7d3932a0d032bd5482544f4d72ab  intjoumolsci_a2009v10n3p746.pdf
6cf0f3ee8f063138d77ad3b18fdb4ddab1235834899f3f3265c830a2ac7a2546  intjoumolsci_a2009v10n3p746.pdf

Title:          Formation versus Hydrolysis of the Peptide Bond from a Quantum-mechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life
Subject:        The condensation (polymerization by water elimination) of molecular building blocks to yield the first active biopolymers (e.g. of amino acids to form peptides) during primitive Earth is an intriguing question that nowadays still remains open since these processes are thermodynamically disfavoured in highly dilute water solutions. In the present contribution, formation and hydrolysis of glycine oligopeptides occurring on a cluster model of sanidine feldspar (001) surface have been simulated by quantum mechanical methods. Results indicate that the catalytic interplay between Lewis and Brønsted sites both present at the sanidine surface, in cooperation with the London forces acting between the biomolecules and the inorganic surface, plays a crucial role to: i) favour the condensation of glycine to yield oligopeptides as reaction products; ii) inhibit the hydrolysis of the newly formed oligopeptides. Both facts suggest that mineral surfaces may have helped in catalyzing, stabilizing and protecting from hydration the oligopeptides formed in the prebiotic era.
Keywords:       Peptide bond formation; peptide hydrolysis; catalysis; mineral surfaces; theoretical calculations; prebiotic chemistry
Author:         Albert Rimola
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Jhove (Rel. 1.6, 2011-01-04)
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    Title: Formation versus Hydrolysis of the Peptide Bond from a Quantum-mechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life
    Author: Albert Rimola
    Subject: The condensation (polymerization by water elimination) of molecular building blocks to yield the first active biopolymers (e.g. of amino acids to form peptides) during primitive Earth is an intriguing question that nowadays still remains open since these processes are thermodynamically disfavoured in highly dilute water solutions. In the present contribution, formation and hydrolysis of glycine oligopeptides occurring on a cluster model of sanidine feldspar (001) surface have been simulated by quantum mechanical methods. Results indicate that the catalytic interplay between Lewis and Brønsted sites both present at the sanidine surface, in cooperation with the London forces acting between the biomolecules and the inorganic surface, plays a crucial role to: i) favour the condensation of glycine to yield oligopeptides as reaction products; ii) inhibit the hydrolysis of the newly formed oligopeptides. Both facts suggest that mineral surfaces may have helped in catalyzing, stabilizing and protecting from hydration the oligopeptides formed in the prebiotic era.
    Keywords: Peptide bond formation; peptide hydrolysis; catalysis; mineral surfaces; theoretical calculations; prebiotic chemistry
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               <rdf:li>Albert Rimola</rdf:li>
               <rdf:li>Piero Ugliengo</rdf:li>
               <rdf:li>Mariona Sodupe</rdf:li>
            </rdf:Seq>
         </dc:creator>
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               <rdf:li xml:lang="x-default">Formation versus Hydrolysis of the Peptide Bond from a Quantum-mechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life</rdf:li>
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         </dc:title>
         <dc:description>
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               <rdf:li xml:lang="x-default">The condensation (polymerization by water elimination) of molecular building blocks to yield the first active biopolymers (e.g. of amino acids to form peptides) during primitive Earth is an intriguing question that nowadays still remains open since these processes are thermodynamically disfavoured in highly dilute water solutions. In the present contribution, formation and hydrolysis of glycine oligopeptides occurring on a cluster model of sanidine feldspar (001) surface have been simulated by quantum mechanical methods. Results indicate that the catalytic interplay between Lewis and Brønsted sites both present at the sanidine surface, in cooperation with the London forces acting between the biomolecules and the inorganic surface, plays a crucial role to: i) favour the condensation of glycine to yield oligopeptides as reaction products; ii) inhibit the hydrolysis of the newly formed oligopeptides. Both facts suggest that mineral surfaces may have helped in catalyzing, stabilizing and protecting from hydration the oligopeptides formed in the prebiotic era.</rdf:li>
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         </dc:description>
         <dc:subject>
            <rdf:Bag>
               <rdf:li>Peptide bond formation</rdf:li>
               <rdf:li>peptide hydrolysis</rdf:li>
               <rdf:li>catalysis</rdf:li>
               <rdf:li>mineral surfaces</rdf:li>
               <rdf:li>theoretical calculations</rdf:li>
               <rdf:li>prebiotic chemistry</rdf:li>
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