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 biocompatible substrate. Nanoaggregate can be controlled tuning chemistry peptide composition, but the sequence-structure-function relations remain poorly characterized....

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

We demonstrate the use of sequence-dependent interactions between peptide-functionalized pi-conjugated pigments to tune exciton transport behavior in their supramolecular assemblies aqueous solutions. Peptide sequences attached a perylene diimide (PDI) core were selected based on ability foster wide range excitonic coupling strengths within organized assemblies, as reflected by experimentally measured steady-state absorption and emission spectra. Photoresponses weakly interacting PDIs...

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 more fully dissolve peptide prior triggering self-assembly by way exposure HCl vapor, we report here an unexpected mineralization KCl as templated presumably glutamic acid residues that were present along backbone macromolecules. order decouple side chains central pi-electron unit, three-carbon spacers added between...

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 π systems, can self-assemble in solutions when conjugated with amino acids. In this work, we leveraged computational guidance from our previous work access two different self-assembled architectures PDI–amino acid conjugates. Furthermore, expanded the design rule other...

A hybrid computational–experimental active learning workflow efficiently discovers π-conjugated peptides with superior capabilities for programmed self-assembly into pseudo-1D nanofibers.

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

We have synthesized, <italic>via</italic> click-chemistry, a redox-active peptide–gallol conjugate which facilitates rapid formation of antimicrobial silver nanoparticles with prominent antifungal activity.

Three conceivably unrelated observations on peptide assemblies; absorbances, morphologies, and conductivities are interrelated. An alanine methyl group was sufficient to alter all three observations, a steric effect from small perturbation.

Biocompatible molecules with electronic functionality provide a promising substrate for biocompatible devices and interfacing biological systems. Synthetic oligopeptides composed of an aromatic pi-core flanked by oligopeptide wings are class that can self-assemble in aqueous environments into supramolecular nanoaggregates emergent optical activity. We present integrated computational-experimental pipeline employing all-atom molecular dynamics simulations experimental UV-visible spectroscopy...

Peptidic sequences when conjugated to π-electronic groups form self-assembled networks of π-electron pathways. These materials hold promise for bio-interfacing charge transporting applications because their aqueous processability and compatibility. In this work, we incorporated diketopyrrolopyrrole (DPP), a well-established π-core organic electronic applications, within the peptidic sequence. We embedded different numbers thiophene rings (2 3) on both sides DPP alter length π-cores. also...

Biocompatible molecules with electronic functionality provide a promising substrate for biocompatible devices and interfacing biological systems. Synthetic oligopeptides composed of an aromatic pi-core flanked by oligopeptide wings are class that can self-assemble in aqueous environments into supramolecular nanoaggregates emergent optical activity. We present integrated computational-experimental pipeline employing all-atom molecular dynamics simulations experimental UV-visible spectroscopy...