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. 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]
- Univ. of Illinois, Urbana-Champaign, IL (United States)
- 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. doi: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. 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 = {Tue Mar 22 00:00:00 EDT 2016},
month = {Tue Mar 22 00:00:00 EDT 2016}
}
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Machine learning and molecular design of self-assembling -conjugated oligopeptides
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