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

Thurston, Bryce A.; Tovar, John D.; Ferguson, Andrew L.

doi:10.1080/08927022.2015.1125997

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

Journal Article · Tue Mar 22 00:00:00 EDT 2016 · Molecular Simulation

DOI:https://doi.org/10.1080/08927022.2015.1125997· OSTI ID:1357188

Thurston, Bryce A. ^[1]; Tovar, John D. ^[2];

^[1]

Univ. of Illinois, Urbana-Champaign, IL (United States)
Johns Hopkins Univ., Baltimore, MD (United States)

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.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: 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.

Grant/Contract Number:: SC0004857

OSTI ID:: 1357188

Alternate ID(s):: OSTI ID: 1357187

Journal Information:: Molecular Simulation, Vol. 42, Issue 12; ISSN 0892-7022

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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36 MATERIALS SCIENCE
π-conjugated oligopeptides
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Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides [Supplemental Data] Thurston, Bryce; Tovar, John; Ferguson, Andrew https://doi.org/10.6084/m9.figshare.3121780 The current record is supplemented by this dataset	dataset	March 2016
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Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides [Supplemental Data] Thurston, Bryce; Tovar, John; Ferguson, Andrew https://doi.org/10.6084/m9.figshare.c.2859715 The current record is supplemented by this dataset	dataset	March 2016
Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides [Supplemental Data] Thurston, Bryce; Tovar, John; Ferguson, Andrew https://doi.org/10.6084/m9.figshare.c.2859715.v1 The current record is supplemented by this dataset	dataset	March 2016