The folding process is essential for many cellular functions, but not completely understood due to the complexity of biomolecules. Foldamers are synthetic polymers that mimic biological folding and can help us understand the fundamental nature of the folding process. The foldamer, met-poly-Phenylene Ethynylene (mPPE), folds into a helical shape, which mPPE was studied via computational molecular dynamics. These computer simulations allow an atomic level perspective of the mPPE dynamics and were performed with the CHARMM and NAMD packages. mPPE foldamers of 12 monomers were generated in linear and helical conformations in pure water solutions. Videos of simulations progress were created to observe the folding and unfolding process.

Folding of meta-poly-phenylene ethynylene

249th National Meeting (2015)

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