{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T13:44:24Z","timestamp":1784123064739,"version":"3.55.0"},"reference-count":73,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2019,6,4]],"date-time":"2019-06-04T00:00:00Z","timestamp":1559606400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>The catalytic effects of complex minerals or meteorites are often mentioned as important factors for the origins of life. To assess the possible role of nanoconfinement within a catalyst consisting of montmorillonite (MMT) and the impact of local electric field on the formation efficiency of the simple hypothetical precursors of nucleic acid bases or amino acids, we performed ab initio Car\u2013Parrinello molecular dynamics simulations. We prepared four condensed-phase systems corresponding to previously suggested prototypes of a primordial soup. We monitored possible chemical reactions occurring within gas-like bulk and MMT-confined four simulation boxes on a 20-ps time scale at 1 atm and 300 K, 400 K, and 600 K. Elevated temperatures did not affect the reactivity of the elementary components of the gas-like boxes considerably; however, the presence of the MMT nanoclay substantially increased the formation probability of new molecules. Approximately 20 different new compounds were found in boxes containing carbon monoxide or formaldehyde molecules. This observation and an analysis of the atom\u2013atom radial distribution functions indicated that the presence of Ca2+ ions at the surface of the internal MMT cavities may be an important factor in the initial steps of the formation of complex molecules at the early stages of the Earth\u2019s history.<\/jats:p>","DOI":"10.3390\/life9020046","type":"journal-article","created":{"date-parts":[[2019,6,4]],"date-time":"2019-06-04T04:26:40Z","timestamp":1559622400000},"page":"46","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Prebiotic Soup Components Trapped in Montmorillonite Nanoclay Form New Molecules: Car-Parrinello Ab Initio Simulations"],"prefix":"10.3390","volume":"9","author":[{"given":"Juan Francisco","family":"Carrascoza May\u00e9n","sequence":"first","affiliation":[{"name":"Institute of Computer Science, Poznan University of Technology, 60-965 Poznan, Poland"},{"name":"European Center for Bioinformatics and Genomics, Poznan University of Technology, 60-965 Poznan, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4325-4177","authenticated-orcid":false,"given":"Jakub","family":"Rydzewski","sequence":"additional","affiliation":[{"name":"Institute of Physics, Faculty of Physics, Astronomy and Informatics, N. Copernicus University, 87-100 Torun, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9933-0496","authenticated-orcid":false,"given":"Natalia","family":"Szostak","sequence":"additional","affiliation":[{"name":"Institute of Computer Science, Poznan University of Technology, 60-965 Poznan, Poland"},{"name":"European Center for Bioinformatics and Genomics, Poznan University of Technology, 60-965 Poznan, Poland"},{"name":"Institute of Bioorganic Chemistry, Poznan Academy of Sciences, 61-704 Poznan, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jacek","family":"Blazewicz","sequence":"additional","affiliation":[{"name":"Institute of Computer Science, Poznan University of Technology, 60-965 Poznan, Poland"},{"name":"European Center for Bioinformatics and Genomics, Poznan University of Technology, 60-965 Poznan, Poland"},{"name":"Institute of Bioorganic Chemistry, Poznan Academy of Sciences, 61-704 Poznan, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2584-1327","authenticated-orcid":false,"given":"Wieslaw","family":"Nowak","sequence":"additional","affiliation":[{"name":"Institute of Physics, Faculty of Physics, Astronomy and Informatics, N. Copernicus University, 87-100 Torun, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2019,6,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1007\/s11084-015-9480-z","article-title":"Catalytic Role of Manganese Oxides in Prebiotic Nucleobases Synthesis from Formamide","volume":"46","author":"Bhushan","year":"2016","journal-title":"Orig. Life Evol. Biosph."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1007\/s11084-006-9010-0","article-title":"Ab Initio Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at \u201cIron-Sulfur World\u201d Prebiotic Conditions","volume":"36","author":"Pollet","year":"2006","journal-title":"Orig. Life Evol. 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