Conducting polymers (CPs) exhibit properties such as biocompatibility and the capacity to translate signals between electronic and ionic form that make them attractive for use in bioelectronic devices and other methods for improving the neural interface. To facilitate integration of CPs with biological tissues, we are computationally and experimentally investigating a bottom-up approach to control the 3D structure and mechanical properties of CPs, where small peptides are employed to pre-organize the monomers prior to polymerization. We have simulated small aggregates of peptide-CP hybrid monomers constructed from 3,4-ethylenedioxythiophene (EDOT) attached to short oligopeptides by organic linkers. We examine the relative stabilization energies of parallel and anti-parallel beta sheet conformations through molecular mechanics simulations. A metadynamics strategy is employed to determine how the free energy barrier to disaggregation of the peptide-CP hybrid depends on the sequence and hydrogen-bonding interactions of the monomers.

Atomic-scale simulations of self-assembling peptide-conducting polymer hybrid materials

253rd National Meeting (2017)

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