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Electrostatically tuned self-assembly of branched amphiphilic peptides

Journal of Physical Chemistry B

Frischknecht, Amalie L.; Stevens, Mark J.; Spoerke, Eric

Electrostatics plays an important role in the self-assembly of amphiphilic peptides. To develop a molecular understanding of the role of the electrostatic interactions, we develop a coarse-grained model peptide and apply self-consistent field theory to investigate the peptide assembly into a variety of aggregate nanostructures. We find that the presence and distribution of charged groups on the hydrophilic branches of the peptide can modify the molecular configuration from extended to collapsed. This change in molecular configuration influences the packing into spherical micelles, cylindrical micelles (nanofibers), or planar bilayers. The effects of charge distribution therefore have important implications for the design and utility of functional materials based on peptides. © 2014 American Chemical Society.

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TYPE Journal Article YEAR 2014
DOIDOIOSTIScopusOSTIScopus

Atomistic simulations predict a surprising variety of morphologies in precise ionomers

ACS Macro Letters

Bolintineanu, Dan S.; Stevens, Mark J.; Frischknecht, Amalie L.

The nature of ionic aggregates in ionomers remains an important open question, particularly considering its significance to their unique electrical and mechanical properties. We have carried out fully atomistic molecular dynamics simulations of melts of lithium-neutralized precise ionomers that reveal the structural features of ionic aggregates in unprecedented detail. In particular, we observe a rich variety of aggregate morphologies depending on neutralization level and ionic content, including string-like and percolated aggregates. The traditional assumption of spherical ionic aggregates with liquid-like ordering that is typically used to interpret experimental scattering data is too simplistic; a more rich and complex set of structures exist that also fit the scattering data. © 2013 American Chemical Society.

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TYPE Journal Article YEAR 2013
DOIOSTIScopus
Results 101–125 of 181
Results 101–125 of 181
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