Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly.

Peptide-π-conjugated materials are important for biointerfacing charge-transporting applications due to their aqueous compatibility and formation of long-range π-electron networks. Perylene diimides (PDIs), well-established charge-transporting π systems, can self-assemble in aqueous solutions when conjugated with amino acids. In this work, we leveraged computational guidance from our previous work to access two different self-assembled architectures from PDI-amino acid conjugates.

Computationally Guided Tuning of Amino Acid Configuration Influences the Chiroptical Properties of Supramolecular Peptide-π-Peptide Nanostructures.

Self-assembled supramolecular materials derived from peptidic macromolecules with π-conjugated building blocks are of enormous interest because of their aqueous solubility and biocompatibility. The design rules to achieve tailored optoelectronic properties from these types of materials can be guided by computation and virtual screening rather than intuition-based experimental trial-and-error. Using machine learning, we reported previously that the supramolecular chirality in self-assembled aggregates from VEVAG-π-GAVEV type peptidic materials was most strongly influenced by hydrogen bonding and hydrophobic packing of the alanine and valine residues.

Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation.

Electronically active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from π-conjugated oligopeptides composed of an aromatic core flanked by oligopeptide wings offer emergent optoelectronic properties within a water-soluble and biocompatible substrate. Nanoaggregate properties can be controlled by tuning core chemistry and peptide composition, but the sequence-structure-function relations remain poorly characterized.

Unusually Conductive Organic-Inorganic Hybrid Nanostructures Derived from Bio-Inspired Mineralization of Peptide/Pi-Electron Assemblies.

Supramolecular materials derived from pi-conjugated peptidic macromolecules are well-established to self-assemble into 1D nanostructures. In the presence of KOH, which was used to more fully dissolve the peptide macromolecules prior to triggering the self-assembly by way of exposure to HCl vapor, we report here an unexpected mineralization of KCl as templated presumably by the glutamic acid residues that were present along the backbone of the peptide macromolecules. In order to decouple the peptidic side chains from the central pi-electron unit, three-carbon spacers were added between them on both sides.

Correction: Solid-state electrical applications of protein and peptide based nanomaterials.

Correction for 'Solid-state electrical applications of protein and peptide based nanomaterials' by Sayak Subhra Panda et al., Chem. Soc.

Controlling Supramolecular Chirality in Peptide-π-Peptide Networks by Variation of the Alkyl Spacer Length.

Self-assembled supramolecular organic materials with π-functionalities are of great interest because of their applications as biocompatible nanoelectronics. A detailed understanding of molecular parameters to modulate the formation of hierarchical structures can inform design principles for materials with engineered optical and electronic properties. In this work, we combine molecular-level characterization techniques with all-atom molecular simulations to investigate the subtle relationship between the chemical structure of peptide-π-peptide molecules and the emergent supramolecular chirality of their spontaneously self-assembled nanoaggregates.

Solid-state electrical applications of protein and peptide based nanomaterials.

The field of organic electronics continues to be driven by new charge-transporting materials that are typically processed from toxic organic solvents incompatible with biological environments. Over the past few decades, powerful examples of electrical transport as mediated through protein-based macromolecules have fueled the emerging area of organic bioelectronics. These attractive bioinspired architectures have enabled several important applications that draw on their functional electrical properties, ranging from field-effect transistors to piezoelectrics.