ArticleProceedings of the National Academy of Sciences of the United States of America2015
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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36 citing papers in PubMed.
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- The protometabolic nature of prebiotic chemistry.Chemical Society reviews · 2023Review
- Direct Synthesis of Formamide from COJournal of the American Chemical Society · 2023Article
- The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions.The journal of physical chemistry letters · 2023Article
- COMolecules (Basel, Switzerland) · 2023Article
- Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification.The journal of physical chemistry. A · 2023Article
- Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities.The journal of physical chemistry. A · 2022Review
- A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.Entropy (Basel, Switzerland) · 2022Review
- Structure and dynamics of nanoconfined water and aqueous solutions.The European physical journal. E, Soft matter · 2021Review
- The Prebiotic Kitchen: A Guide to Composing Prebiotic Soup Recipes to Test Origins of Life Hypotheses.Life (Basel, Switzerland) · 2021Review
- Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites.Journal of chemical theory and computation · 2021Article
- Unsupervised Learning Methods for Molecular Simulation Data.Chemical reviews · 2021Article
- The Beginning of HCN Polymerization: Iminoacetonitrile Formation and Its Implications in Astrochemical Environments.ACS earth & space chemistry · 2021Article
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2 authors.
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Abstract
Increasing experimental and theoretical evidence points to formamide as a possible hub in the complex network of prebiotic chemical reactions leading from simple precursors like H2, H2O, N2, NH3, CO, and CO2 to key biological molecules like proteins, nucleic acids, and sugars. We present an in-depth computational study of the formation and decomposition reaction channels of formamide by means of ab initio molecular dynamics. To this aim we introduce a new theoretical method combining the metadynamics sampling scheme with a general purpose topological formulation of collective variables able to track a wide range of different reaction mechanisms. Our approach is flexible enough to discover multiple pathways and intermediates starting from minimal insight on the systems, and it allows passing in a seamless way from reactions in gas phase to reactions in liquid phase, with the solvent active role fully taken into account. We obtain crucial new insight into the interplay of the different formamide reaction channels and into environment effects on pathways and barriers. In particular, our results indicate a similar stability of formamide and hydrogen cyanide in solution as well as their relatively facile interconversion, thus reconciling experiments and theory and, possibly, two different and competing prebiotic scenarios. Moreover, although not explicitly sought, formic acid/ammonium formate is produced as an important formamide decomposition byproduct in solution.
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