| Autor: |
Leinen, L. J., Swenson, V. A., Vanderwilt, A., Rageth, K., Fitch, N. W., Cole, K. L., Miro, P., Vlaisavljevich, B., Videau, P., Gaylor, M. O. |
| Předmět: |
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| Zdroj: |
Proceedings of the South Dakota Academy of Science; 2018, Vol. 97, p243-243, 1p |
| Abstrakt: |
The lack of molecular oxygen and soluble phosphate on the primordial Earth has posed challenges for elucidating the emergence of phosphate biochemistry. One solution to this problem invokes schreibersite delivery to Earth via meteorite impacts with subsequent corrosion to reduced P-oxyacids. To devise a plausible scenario in which a primitive reduced phospholipid analog of modern phosphatidylcholines could have emerged within a primordial hydrothermal environment, we propose a shallow alkaline lacustrine system underlain by sub-surface hydrothermal fissures and blanketed by schreibersite-, clay-, and iron-enriched sediments. To assess its potential for selfassembly, we conducted preliminary molecular dynamics simulations of the proposed reduced phospholipid structure using the HyperChem software package. Preliminary aggregate micelle stability was assessed using the Packmol and Gromacs software packages. A DFTB NVT Born-Oppenheimer molecular dynamics (MD) simulation of 25 phospholipids was performed using the MIO parameters as a preliminary simulation to evaluate the stability of micelles. Visualization of molecular interactions was performed using Visual Molecular Dynamics (VMD). Simulation results suggest a capacity for self-assembly and thus a plausible role in prebiotic micelle formation, which could extend existing ideas regarding the importance of schreibersite chemistry in the emergence of living systems. Work is ongoing to simulate different temperatures, times, concentrations, and mineral interactions. We are also investigating other computational resources to permit more sophisticated simulations. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Supplemental Index |
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