Patchy Particle Model of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

Mansbach, Rachael A.; Ferguson, Andrew L.

doi:10.1021/acs.jpcb.8b05781

Title: Patchy Particle Model of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

Journal Article · 14 October 2018 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.8b05781 · OSTI ID:1492675

Mansbach, Rachael A. ^[1];

^[2]

Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics
Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics, Dept. of Materials Science and Engineering, and Dept. of Chemical and Biomolecular Engineering

Self-assembling peptides containing aromatic groups are an attractive target for bioelectronic materials design because of their ease of manufacture, biocompatibility, aqueous solubility, and chemical tunability. Microscopic understanding of the properties that control assembly is a prerequisite for rational design. In this work, we study the assembly of a family of DXXX-Π–XXXD oligopeptides possessing a π-conjugated core flanked by Asp-terminated tetrapeptide wings that display pH-triggered assembly into supramolecular aggregates. We develop a coarse-grained patchy particle model to conduct molecular dynamics simulations of the assembly of ten thousand oligopeptides over hundreds of nanometers and hundreds of microseconds. We study the effects of core and side chain interaction strength and side chain steric volume upon the morphology and kinetics of assembly. By characterizing the rate and fractal dimension of hierarchical nanoaggregate growth, we identify parameter regimes that favor rapid assembly of linear aggregates and map these regimes to sequence-defined candidate peptides for experimental synthesis and testing. Here, this work establishes new understanding of assembly on previously unexplored time and length scales and presents an efficient and extensible protocol for computational screening and prediction of promising peptide chemistries to assemble nanostructures with desirable optoelectronic properties.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: 89233218CNA000001; AC02-05CH11231

OSTI ID:: 1492675

Report Number(s):: LA-UR--18-28703

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 44 Vol. 122; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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