Computational and Experimental Determination of the Properties, Structure, and Stability of Peptoid Nanosheets and Nanotubes DOI
Mingfei Zhao, Shuai Zhang, Renyu Zheng

et al.

Biomacromolecules, Journal Year: 2023, Volume and Issue: 24(6), P. 2618 - 2632

Published: May 4, 2023

Peptoids (N-substituted glycines) are a group of highly controllable peptidomimetic polymers. Amphiphilic diblock peptoids have been engineered to assemble crystalline nanospheres, nanofibrils, nanosheets, and nanotubes with biochemical, biomedical, bioengineering applications. The mechanical properties peptoid nanoaggregates their relationship the emergent self-assembled morphologies relatively unexplored critical for rational design nanomaterials. In this work, we consider family amphiphilic consisting prototypical tube-former (Nbrpm6Nc6, NH2-capped hydrophobic block six N-((4-bromophenyl)methyl)glycine residues conjugated polar NH3(CH2)5CO tail), sheet-former (Nbrpe6Nc6, where comprises N-((4-bromophenyl)ethyl)glycine residues), an intermediate sequence that forms mixed structures ((NbrpeNbrpm)3Nc6). We combine all-atom molecular dynamics simulations atomic force microscopy determine 2D nanosheets relate these observed morphologies. find good agreement between our computational predictions experimental measurements Young's modulus nanosheets. A analysis bending along two axes planar reveals be more favorable axis in which stack by interdigitation side chains compared they form columnar crystals π-stacked chains. construct models Nbrpm6Nc6 tube-forming predict stability optimum measurements. theoretical model nanotube suggests is free energy minimum corresponding "Goldilocks" tube radius at capillary wave fluctuations wall minimized.

Language: Английский

Biomimetic mineralization based on self-assembling peptides DOI
Qing Li, Yuefei Wang, Gong Zhang

et al.

Chemical Society Reviews, Journal Year: 2023, Volume and Issue: 52(5), P. 1549 - 1590

Published: Jan. 1, 2023

Biomimetic science has attracted great interest in the fields of chemistry, biology, materials science, and energy. mineralization is process synthesizing inorganic minerals under control organic molecules or biomolecules mild conditions. Peptides are motifs that constitute proteins, can self-assemble into various hierarchical structures show a high affinity for substances. Therefore, peptides be used as building blocks synthesis functional biomimetic materials. With participation peptides, morphology, size, composition mineralized controlled precisely. not only provide well-defined templates nucleation growth nanomaterials but also have potential to confer with catalytic efficiency, selectivity, biotherapeutic functions. In this review, we systematically summarize research progress formation mechanism, nanostructural manipulation, applications peptide-templated These further inspire researchers design structurally complex functionalized promising applications.

Language: Английский

Citations

49
The Matere Bond DOI Creative Commons
Rosa M. Gomila, Antonio Frontera

Dalton Transactions, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This article explores matere bonds, supported by theoretical and computational studies. These σ-hole interactions with group 7 elements (Mn, Tc, Re) are key in crystal engineering, catalysis, biological systems.

Language: Английский

Citations

2
Chiral macromolecules and supramolecular assemblies: Synthesis, properties and applications DOI
Mingyue Zhang, Minju Kim, Woosung Choi

et al.

Progress in Polymer Science, Journal Year: 2024, Volume and Issue: 151, P. 101800 - 101800

Published: Feb. 8, 2024

Language: Английский

Citations

13
Peptide-based self-assembled monolayers (SAMs): what peptides can do for SAMs and vice versa DOI Creative Commons
Carlos Redondo‐Gómez, Paula Parreira, M. Cristina L. Martins

et al.

Chemical Society Reviews, Journal Year: 2024, Volume and Issue: 53(8), P. 3714 - 3773

Published: Jan. 1, 2024

Self-assembled monolayers (SAMs) based on peptides represent a reproducible platform for screening and studying peptide functions facilitating their translation into multidisciplinary applications.

Language: Английский

Citations

10
Assembly of short amphiphilic peptoids into nanohelices with controllable supramolecular chirality DOI Creative Commons
Renyu Zheng, Mingfei Zhao, Jingshan S. Du

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: April 16, 2024

Abstract A long-standing challenge in bioinspired materials is to design and synthesize synthetic that mimic the sophisticated structures functions of natural biomaterials, such as helical protein assemblies are important biological systems. Herein, we report formation a series nanohelices from type well-developed protein-mimetics called peptoids. We demonstrate nanohelix supramolecular chirality can be well-controlled through side-chain chemistry. Specifically, ionic effects on peptoids varying polar groups result either single fiber or hierarchically stacked bundles. also assembled peptoid helices controlled by modifying assembling with chiral amino acid side chain. Computational simulations theoretical modeling predict minimizing exposure hydrophobic domains within twisted form presents most thermodynamically favorable packing these amphiphilic suggests key role for both formation. Our findings establish platform functional using sequence-defined polymers.

Language: Английский

Citations

9
Probing Solid-Binding Peptide Self-Assembly Kinetics Using a Frequency Response Cooperativity Model DOI Creative Commons
Taylor Bader, Kyle Boone,

Chris Johnson

et al.

Biomimetics, Journal Year: 2025, Volume and Issue: 10(2), P. 107 - 107

Published: Feb. 12, 2025

Biomolecular adsorption has great significance in medical, environmental, and technological processes. Understanding equilibrium binding kinetics is essential for advanced process implementation. This requires identifying intrinsic determinants that predict optimal properties at bio-hybrid interfaces. Solid-binding peptides (SBPs) have targetable involving peptide-peptide peptide-solid interactions, which result high-affinity material-selective binding. Atomic force microscopy investigations confirmed this complex interplay of multi-step peptide assemblies a cooperative modus. Yet, most studies report SBPs using non-cooperative or single-step models. Using kinetic models predicting self-assembly behavior creates an oversimplified view adsorption, restricting implementing beyond their current use. To address these limitations provide insight into surface-level events during self-assembly, novel method, the Frequency Response Cooperativity model, was developed. model iteratively fits data through spectral analysis several time-dependent parameters. The applied to widely used gold-binding obtained quartz crystal microbalance with dissipation, verified assembly. Peak deconvolution plots revealed distinct differences size distribution rates present across concentrations. approach provides new fundamental insights intricate dynamics biomolecules on surfaces.

Language: Английский

Citations

1
Computational Reverse-Engineering Analysis for Scattering Experiments for Form Factor and Structure Factor Determination (“P(q) and S(q) CREASE”) DOI Creative Commons

Christian M. Heil,

Yingzhen Ma,

Bhuvnesh Bharti

et al.

JACS Au, Journal Year: 2023, Volume and Issue: 3(3), P. 889 - 904

Published: Feb. 20, 2023

In this paper, we present an open-source machine learning (ML)-accelerated computational method to analyze small-angle scattering profiles [I(q) vs q] from concentrated macromolecular solutions simultaneously obtain the form factor P(q) (e.g., dimensions of a micelle) and structure S(q) spatial arrangement micelles) without relying on analytical models. This builds our recent work Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) that has either been applied dilute (where ∼1) or particle when is known sphere factor). paper's newly developed CREASE calculates S(q), termed as "P(q) CREASE", validated by taking input I(q) q in silico structures polydisperse core(A)-shell(B) micelles at varying concentrations micelle-micelle aggregation. We demonstrate how CREASE" performs if given two three relevant profiles-Itotal(q), IA(q), IB(q)-as inputs; demonstration meant guide experimentalists who may choose do X-ray (for total and/or neutron with appropriate contrast matching get solely one other component (A B). After validation structures, results analyzing solution core-shell type surfactant-coated nanoparticles extents

Language: Английский

Citations

19
Sequence- and stereo-defined macromolecules: Properties and emerging functionalities DOI
Róża Szweda

Progress in Polymer Science, Journal Year: 2023, Volume and Issue: 145, P. 101737 - 101737

Published: Aug. 16, 2023

Language: Английский

Citations

17
Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids DOI Creative Commons
Li Shao, Dehong Hu, Shao‐Liang Zheng

et al.

Angewandte Chemie International Edition, Journal Year: 2024, Volume and Issue: 63(24)

Published: April 24, 2024

Hierarchical self-assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation hierarchical assemblies remains significant challenge and requires profound understanding molecular assembly interactions. In this study, we present molecular-level sequence-defined peptoids into multidimensional materials, including twisted nanotube bundles serving as highly efficient artificial light harvesting system. By employing synchrotron-based powder X-ray diffraction analyzing single crystal structures model compounds, elucidated packing mechanisms underlying nanostructures. Our findings demonstrate that incorporating aromatic groups, such tetraphenyl ethylene (TPE), at termini assembling peptoid sequences promotes nanotubes nanosheets, thus enabling creation This research exemplifies potential leveraging synthetic polymers to translate microscopic macroscopic assemblies. It holds promise development with precisely controlled designed functions.

Language: Английский

Citations

6
Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs DOI Creative Commons

Christian M. Heil,

Anvay Patil, Bram Vanthournout

et al.

Science Advances, Journal Year: 2023, Volume and Issue: 9(21)

Published: May 26, 2023

Inspired by structural colors in avian species, various synthetic strategies have been developed to produce noniridescent, saturated using nanoparticle assemblies. Nanoparticle mixtures varying particle chemistry and size additional emergent properties that affect the color produced. For complex multicomponent systems, understanding assembled structure a robust optical modeling tool can empower scientists identify structure-color relationships fabricate designer materials with tailored color. Here, we demonstrate how reconstruct from small-angle scattering measurements computational reverse-engineering analysis for experiments method use reconstructed finite-difference time-domain calculations predict We successfully, quantitatively experimentally observed containing strongly absorbing nanoparticles influence of single layer segregated on The versatile approach present is useful engineering desired without laborious trial-and-error experiments.

Language: Английский

Citations

16