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Theoretical Modeling - Oligomer Structures |
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In order to extract structural information from the experimental data, cross-sections of theoretical structures (generated by molecular mechanics/dynamics calculations) are compared to experimental values obtained from the ATDs. Shown in the links below are plots of cross-section vs. energy for the 100-150 structures (generated by a simulated annealing procedure) predicted for the PET 2-mer, 3-mer, and 4-mer cationized by Na+ along with examples of the structures. Each point in the scatter plots represent one theoretical structure. |
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