Issue 5, 2022

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
25 1 2022
Accepted
23 2 2022
First published
23 2 2022

Mol. Syst. Des. Eng., 2022,7, 447-459

Author version available

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

K. Shmilovich, Y. Yao, J. D. Tovar, H. E. Katz, A. Schleife and A. L. Ferguson, Mol. Syst. Des. Eng., 2022, 7, 447 DOI: 10.1039/D2ME00017B

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