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Modeling And Synthesis Of Functionalized Meta-Poly(Phenylene Ethynylene) Helical Structures, Ha Nguyen
Modeling And Synthesis Of Functionalized Meta-Poly(Phenylene Ethynylene) Helical Structures, Ha Nguyen
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The ability of meta-poly(phenylene ethynylene) (mPPE) materials to undergo random coil to helix conformational changes under select conditions affords many opportunities for their use in sensor, separation, catalysis, and bio-related applications. Thus, to advance the development of these materials, a modeling procedure based on replica exchange molecular dynamics (REMD) simulation was developed to reliably assess factors affecting the folding behaviors of functionalized mPPE variants in solution. A combinational modeling study of 20 functionalized mPPEs in five solvent conditions provided insight into how mPPE secondary structure is impacted by the complex relationship between mPPE functional groups and solvent moieties. Further, these …