Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough
Glycine is considered to be crucial in the formation of proteins and prebiotic substances. Nevertheless, the mechanism of spontaneous glycine formation under prebiotic Earth conditions or within the interstellar medium (ISM) remains a topic of debate, given the changing geochemical environment over...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | The Astrophysical Journal |
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| Online Access: | https://doi.org/10.3847/1538-4357/acea5b |
| _version_ | 1827792322144763904 |
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| author | Francisco Carrascoza Piotr Lukasiak Wieslaw Nowak Jacek Blazewicz |
| author_facet | Francisco Carrascoza Piotr Lukasiak Wieslaw Nowak Jacek Blazewicz |
| author_sort | Francisco Carrascoza |
| collection | DOAJ |
| description | Glycine is considered to be crucial in the formation of proteins and prebiotic substances. Nevertheless, the mechanism of spontaneous glycine formation under prebiotic Earth conditions or within the interstellar medium (ISM) remains a topic of debate, given the changing geochemical environment over Earth’s history and the difficulty of detecting it within the ISM. Yet it is believed that its formation could be possible in interstellar water-rich ice. In this study, using molecular dynamics (MD) simulations at the ab initio level of theory enhanced with modern free energy calculations, we modeled the chemical reaction between carbon monoxide, formaldimine, and water to produce glycine. We estimated under what conditions, in condensed phase at 50, 70, 100, and 300 K, glycine is formed. We also explored the effect of different electric fields on this process. Our results show that glycine could be formed with energy barriers as low as 0.5 kcal mol ^−1 at 50 K. We discuss whether this reaction could be a suitable candidate for explaining the mechanism of glycine formation under conditions that resemble various astrophysical environments, such as planets, exoplanets, and Earth. This study is relevant to finding a consensus among various proposals for glycine formation. Moreover, it highlights the importance of metadynamics and Car–Parrinello MD methods as tools in finding unknown complex, multistep reaction mechanism pathways, possibly important to the astronomical phenomena. |
| first_indexed | 2024-03-11T18:00:17Z |
| format | Article |
| id | doaj.art-a6f2f921caa148c8a5a06f54f02c63bb |
| institution | Directory Open Access Journal |
| issn | 1538-4357 |
| language | English |
| last_indexed | 2024-03-11T18:00:17Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | The Astrophysical Journal |
| spelling | doaj.art-a6f2f921caa148c8a5a06f54f02c63bb2023-10-17T08:56:34ZengIOP PublishingThe Astrophysical Journal1538-43572023-01-01956214010.3847/1538-4357/acea5bAb Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are EnoughFrancisco Carrascoza0https://orcid.org/0000-0003-4311-5951Piotr Lukasiak1Wieslaw Nowak2Jacek Blazewicz3Institute of Computer Science, Poznan University of Technology , Ul. Piotrowo 2, 60-965 Poznan, Poland ; fcarrascoza@cs.put.poznan.pl; European Centre for Bioinformatics and Genomics ECBiG , Ul. Piotrowo 2, Poznan 60-965, PolandInstitute of Computer Science, Poznan University of Technology , Ul. Piotrowo 2, 60-965 Poznan, Poland ; fcarrascoza@cs.put.poznan.pl; European Centre for Bioinformatics and Genomics ECBiG , Ul. Piotrowo 2, Poznan 60-965, PolandInstitute of Physics, Faculty of Physics, Astronomy and Informatics, N. Copernicus University , Grudziadzka 5, 87-100 Torun, PolandInstitute of Computer Science, Poznan University of Technology , Ul. Piotrowo 2, 60-965 Poznan, Poland ; fcarrascoza@cs.put.poznan.pl; European Centre for Bioinformatics and Genomics ECBiG , Ul. Piotrowo 2, Poznan 60-965, Poland; Institute of Bioorganic Chemistry, Poznan Academy of Sciences , Ul. Z. Noskowskiego 12/14, 61-704 Poznan, PolandGlycine is considered to be crucial in the formation of proteins and prebiotic substances. Nevertheless, the mechanism of spontaneous glycine formation under prebiotic Earth conditions or within the interstellar medium (ISM) remains a topic of debate, given the changing geochemical environment over Earth’s history and the difficulty of detecting it within the ISM. Yet it is believed that its formation could be possible in interstellar water-rich ice. In this study, using molecular dynamics (MD) simulations at the ab initio level of theory enhanced with modern free energy calculations, we modeled the chemical reaction between carbon monoxide, formaldimine, and water to produce glycine. We estimated under what conditions, in condensed phase at 50, 70, 100, and 300 K, glycine is formed. We also explored the effect of different electric fields on this process. Our results show that glycine could be formed with energy barriers as low as 0.5 kcal mol ^−1 at 50 K. We discuss whether this reaction could be a suitable candidate for explaining the mechanism of glycine formation under conditions that resemble various astrophysical environments, such as planets, exoplanets, and Earth. This study is relevant to finding a consensus among various proposals for glycine formation. Moreover, it highlights the importance of metadynamics and Car–Parrinello MD methods as tools in finding unknown complex, multistep reaction mechanism pathways, possibly important to the astronomical phenomena.https://doi.org/10.3847/1538-4357/acea5bPre-biotic astrochemistryInterstellar mediumMolecular reactionsAstrobiologyInterstellar molecules |
| spellingShingle | Francisco Carrascoza Piotr Lukasiak Wieslaw Nowak Jacek Blazewicz Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough The Astrophysical Journal Pre-biotic astrochemistry Interstellar medium Molecular reactions Astrobiology Interstellar molecules |
| title | Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough |
| title_full | Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough |
| title_fullStr | Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough |
| title_full_unstemmed | Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough |
| title_short | Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough |
| title_sort | ab initio study of glycine formation in the condensed phase carbon monoxide formaldimine and water are enough |
| topic | Pre-biotic astrochemistry Interstellar medium Molecular reactions Astrobiology Interstellar molecules |
| url | https://doi.org/10.3847/1538-4357/acea5b |
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