564ff2bc40b5f145e789d4864bd5d612 ijmolsci-a2022v23n8p4252.pdf 611d3c6d150158501b54e9b10fbe4c56ee1a67cb ijmolsci-a2022v23n8p4252.pdf 5a067e9a040fd3effb1ef859eae9e6dfcb3d7f21f8d9342b20d4b24465f9151d ijmolsci-a2022v23n8p4252.pdf Title: Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations Subject: Glycine (Gly), NH2CH2COOH, is the simplest amino acid. Although it has not been directly detected in the interstellar gas-phase medium, it has been identified in comets and meteorites, and its synthesis in these environments has been simulated in terrestrial laboratory experiments. Likewise, condensation of Gly to form peptides in scenarios resembling those present in a primordial Earth has been demonstrated experimentally. Thus, Gly is a paradigmatic system for biomolecular building blocks to investigate how they can be synthesized in astrophysical environments, transported and delivered by fragments of asteroids (meteorites, once they land on Earth) and comets (interplanetary dust particles that land on Earth) to the primitive Earth, and there react to form biopolymers as a step towards the emergence of life. Quantum chemical investigations addressing these Gly-related events have been performed, providing fundamental atomic-scale information and quantitative energetic data. However, they are spread in the literature and difficult to harmonize in a consistent way due to different computational chemistry methodologies and model systems. This review aims to collect the work done so far to characterize, at a quantum mechanical level, the chemical life of Gly, i.e., from its synthesis in the interstellar medium up to its polymerization on Earth. Keywords: astrochemistry; prebiotic chemistry; interstellar grains; primitive Earth; computational chemistry; surface modelling; potential energy surfaces; metadynamics Author: Albert Rimola, Nadia Balucani, Cecilia Ceccarelli and Piero Ugliengo Creator: LaTeX with hyperref Producer: pdfTeX-1.40.21 CreationDate: Tue Apr 12 09:47:11 2022 CEST ModDate: Tue Apr 12 10:37:52 2022 CEST Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 36 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 3477580 bytes Optimized: no PDF version: 1.7 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- ITHERZ+VnURWPalladioL Type 1 Custom yes yes no 10 0 QYJKJM+URWPalladioL-Bold Type 1 Custom yes yes no 15 0 ZYNPVB+URWPalladioL-Roma Type 1 Custom yes yes no 20 0 KVGFHY+URWPalladioL-Ital Type 1 Custom yes yes no 24 0 MCBCCI+SourceSansRoman-Regular Type 1C Custom yes yes no 32 0 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no 546 0 CFPNKK+PalatinoLinotype-Bold CID TrueType Identity-H yes yes yes 562 0 CFPNKL+PalatinoLinotype-Roman CID TrueType Identity-H yes yes yes 568 0 CFPNML+PalatinoLinotype-Italic CID TrueType Identity-H yes yes yes 574 0 CFPNNM+PalatinoLinotype-Italic TrueType WinAnsi yes yes no 580 0 CFPNNN+PalatinoLinotype-Bold TrueType WinAnsi yes yes no 583 0 CFPNNO+PalatinoLinotype-Roman TrueType WinAnsi yes yes no 586 0 Jhove (Rel. 1.22.1, 2019-04-17) Date: 2023-04-18 02:27:28 CEST RepresentationInformation: ijmolsci-a2022v23n8p4252.pdf ReportingModule: PDF-hul, Rel. 1.12.1 (2019-04-17) LastModified: 2022-04-20 11:26:49 CEST Size: 3477580 Format: PDF Version: 1.7 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf PDFMetadata: Objects: 1213 FreeObjects: 1 IncrementalUpdates: 0 DocumentCatalog: PageLayout: SinglePage PageMode: UseNone Outlines: Item: Title: Introduction Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@44c8afef Item: Title: Computational Framework Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@7b69c6ba Children: Item: Title: Quantum Chemical Methods and Basis Sets Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@46daef40 Item: Title: Potential Energy Surfaces (PESs) and Thermochemical Corrections Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@12f41634 Item: Title: Molecular Dynamics and Metadynamics Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@13c27452 Item: Title: Surface Modeling Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@262b2c86 Item: Title: Gly Formation in the ISM Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@371a67ec Children: Item: Title: Gas-Phase Routes Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@5ed828d Item: Title: Grain Surface Routes Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@50d0686 Item: Title: Gly Transportation and Delivery to Primitive Earth Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@7a3d45bd Children: Item: Title: Gly Interaction with Silica, Silicates and Aluminosilicates Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@1e7c7811 Item: Title: Gly Interaction with Metal Oxides and Sulphides Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@77ec78b9 Item: Title: Gly Polymerization in the Primitive Earth Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@1a3869f4 Children: Item: Title: In the Presence of Mineral Surfaces Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@a38d7a3 Item: Title: In the Presence of Iron Sulphides under Oceanic Extreme Conditions Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@77f99a05 Item: Title: In the Presence of Metal Cations in Aqueous Solution Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@63440df3 Item: Title: Conclusions Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@3aeaafa6 Item: Title: References Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@76a3e297 Info: Title: Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations Author: Albert Rimola, Nadia Balucani, Cecilia Ceccarelli and Piero Ugliengo Subject: Glycine (Gly), NH2CH2COOH, is the simplest amino acid. Although it has not been directly detected in the interstellar gas-phase medium, it has been identified in comets and meteorites, and its synthesis in these environments has been simulated in terrestrial laboratory experiments. Likewise, condensation of Gly to form peptides in scenarios resembling those present in a primordial Earth has been demonstrated experimentally. Thus, Gly is a paradigmatic system for biomolecular building blocks to investigate how they can be synthesized in astrophysical environments, transported and delivered by fragments of asteroids (meteorites, once they land on Earth) and comets (interplanetary dust particles that land on Earth) to the primitive Earth, and there react to form biopolymers as a step towards the emergence of life. Quantum chemical investigations addressing these Gly-related events have been performed, providing fundamental atomic-scale information and quantitative energetic data. However, they are spread in the literature and difficult to harmonize in a consistent way due to different computational chemistry methodologies and model systems. This review aims to collect the work done so far to characterize, at a quantum mechanical level, the chemical life of Gly, i.e., from its synthesis in the interstellar medium up to its polymerization on Earth. 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