Experimental Synthesis and Characterization of EK(NDI) and Computational Insights to the UV-vis Absorbance Behavior of EK(NDI) and EFEK(DAC): Studies Towards the Integration of Experiment and Computation for Peptide Conjugates
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Date
2019-05
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The Ohio State University
Abstract
Peptide conjugates are one of many approaches to creating functional nanomaterials for biological, photo-chemical, and other applications. The use of chromophores in these peptide conjugates is ubiquitous as it both adds a means of assembly for the conjugate and also a marker to investigate the conjugates experimentally using UV-vis absorption and circular dichroism spectroscopies. The use of these spectroscopies is prevalent in the biochemical research field, and the circular dichroism technique is powerful in terms of its ability to relay structural information. In the world of peptide conjugates, this might also prove to be a powerful tool for revealing structural information to the experimentalist. In order to understand the interaction of a molecule with circularly polarized light, an understanding of the UV-vis properties of a molecule must be attained. This research is divided into two parts. First, the peptide conjugate EK(NDI) was synthesized and characterized by multiple forms of spectroscopy including UV-vis absorbance. One primary finding is that a monomer unit could not correctly reproduce the UV characteristics of the assembly in water. Second, the molecule EFEK(DAC) was investigated. This molecule’s UV-vis characteristics were modeled under one pH condition and agree with experimental UV-vis spectra. The other pH conditions, where the molecule is assembled, however, could not be modeled with one molecule. This is a direct result of the abilities of multiple chromophores to interact in the assembled state of the peptide conjugate, which is under current investigation.
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Keywords
peptide, computational chemistry, supramolecular chemistry, self-assembly, UV-vis