Self-assembly of mesoscale isomers: the role of pathways and degrees of freedom
| Autor: | David H. Gracias, Shivendra Pandey, Joe Klobusicky, Daniel C. Johnson, Ryan Kaplan, Govind Menon |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Molecular Conformation
lcsh:Medicine Dihedral angle Models Biological Isomerism Stereochemistry Structural isomer Molecular self-assembly Molecule lcsh:Science Conformational isomerism Multidisciplinary Mechanical Engineering Applied Mathematics lcsh:R Chemistry Octahedron Chemical physics Physical Sciences Engineering and Technology Microtechnology lcsh:Q Self-assembly Geometric modeling Mathematics Research Article |
| Zdroj: | PLoS ONE, Vol 9, Iss 10, p e108960 (2014) PLoS ONE |
| ISSN: | 1932-6203 |
| Popis: | The spontaneous self-organization of conformational isomers from identical precursors is of fundamental importance in chemistry. Since the precursors are identical, it is the multi-unit interactions, characteristics of the intermediates, and assembly pathways that determine the final conformation. Here, we use geometric path sampling and a mesoscale experimental model to investigate the self-assembly of a model polyhedral system, an octahedron, that forms two isomers. We compute the set of all possible assembly pathways and analyze the degrees of freedom or rigidity of intermediates. Consequently, by manipulating the degrees of freedom of a precursor, we were able to experimentally enrich the formation of one isomer over the other. Our results suggest a new approach to direct pathways in both natural and synthetic self-assembly using simple geometric criteria. We also compare the process of folding and unfolding in this model with a geometric model for cyclohexane, a well-known molecule with chair and boat conformations. |
| Databáze: | OpenAIRE |
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