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Title: Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Abstract

Synthetic oligopeptides containing π-conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterize an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of ΔF ≈ -25kBT. Aggregation at high-pH produces disordered aggregates destabilized by Coulombic repulsion between negatively charged Asp termini (ΔF ≈ -5kBT). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuous-time Markov process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. As a result, this work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates.

Authors:
 [1];  [2]; ORCiD logo [1]
  1. Univ. of Illinois, Urbana-Champaign, IL (United States)
  2. Johns Hopkins Univ., Baltimore, MD (United States)
Publication Date:
Research Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
Molecular simulations were partially conducted on University of Illinois Computational Science and Engineering Program parallel computing resources, which are supported by the University of Illinois.
OSTI Identifier:
1357188
Alternate Identifier(s):
OSTI ID: 1357187
Grant/Contract Number:  
SC0004857
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Simulation
Additional Journal Information:
Journal Volume: 42; Journal Issue: 12; Journal ID: ISSN 0892-7022
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; π-conjugated oligopeptides; molecular dynamics simulation; supramolecular peptides; self-assembly; Markov state model

Citation Formats

Thurston, Bryce A., Tovar, John D., and Ferguson, Andrew L. Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides. United States: N. p., 2016. Web. https://doi.org/10.1080/08927022.2015.1125997.
Thurston, Bryce A., Tovar, John D., & Ferguson, Andrew L. Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides. United States. https://doi.org/10.1080/08927022.2015.1125997
Thurston, Bryce A., Tovar, John D., and Ferguson, Andrew L. Tue . "Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides". United States. https://doi.org/10.1080/08927022.2015.1125997. https://www.osti.gov/servlets/purl/1357188.
@article{osti_1357188,
title = {Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides},
author = {Thurston, Bryce A. and Tovar, John D. and Ferguson, Andrew L.},
abstractNote = {Synthetic oligopeptides containing π-conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterize an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of ΔF ≈ -25kBT. Aggregation at high-pH produces disordered aggregates destabilized by Coulombic repulsion between negatively charged Asp termini (ΔF ≈ -5kBT). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuous-time Markov process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. As a result, this work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates.},
doi = {10.1080/08927022.2015.1125997},
journal = {Molecular Simulation},
number = 12,
volume = 42,
place = {United States},
year = {2016},
month = {3}
}

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