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- 2014 AIChE Annual Meeting
- Engineering Sciences and Fundamentals
- Computational Studies of Self-Assembly
- (717i) Expanding the Goldilocks Zone: Cell Membrane Alternatives in Cryogenic Nonpolar Solvents
Our means of studying the azotosome is molecular simulation via the well-tested Optimized Potentials for Liquid Simulations (OPLS) force field. We confirmed OPLS for this use by comparing the structures and binding energies it generates against quantum mechanics results at the M062X/aug-cc-pVDZ level of theory. We then performed molecular dynamics simulation of azotosomes made from six nitriles and four amines. Using umbrella sampling and thermodynamic integration we pulled a molecule free from each azotosome's surface and derived potential energy barriers, forces, and free energies, demonstrating resistance to dissolution, flexibility, and thermodynamic stability.
Our results show that compounds observable in the atmosphere of Saturn's moon Titan are able to form a vesicle in which life could exist in cryogenic nonpolar solvents. This increases the area of the Goldilocks Zone around a sunlike star by more than four hundred times. It also provides evidence that even in our own solar system we may not be as unique as we believed.