Computational discovery of high charge mobility self-assembling π-conjugated peptides

Kirill Shmilovich, Yifan Yao, John D. Tovar, Howard E. Katz, Andre Schleife, Andrew L. Ferguson

Research output: Contribution to journalArticlepeer-review


Organic electronics offer a route toward electronically active biocompatible soft materials capable of interfacing with biological and living systems. One class of promising organic electronic materials are π-conjugated peptides, synthetic molecules comprising an aromatic core flanked by oligopeptides, that can be engineered to self-assemble into elongated nanostructures with emergent optoelectronic functionality. In this work, we combine molecular dynamics simulations with electronic structure and charge transport calculations to computationally screen for high charge mobility π-conjugated peptides and to elucidate design rules linking aromatic core character with charge mobility. We consider within our screening library variations in the aromatic core chemistry and length of the alkyl chains connecting the oligopeptide wings to the core. After completing our computational screen we identify particular π-conjugated peptides capable of producing self-assembled biocompatible nanoaggregates with predicted hole mobilities of 0.224 cm2 Vs-1 and electron mobilities of 0.143 cm2 Vs-1, and uncover design rules that enhance understanding of the molecular determinants of charge mobility within π-conjugated peptide assemblies.

Original languageEnglish (US)
JournalMolecular Systems Design and Engineering
StateAccepted/In press - 2022
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Biomedical Engineering
  • Energy Engineering and Power Technology
  • Process Chemistry and Technology
  • Industrial and Manufacturing Engineering
  • Materials Chemistry


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