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Smart Materials from Molecular Self-Assembling at Chemical Resolution: What Can Be Learned?

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: closed (25 October 2020) | Viewed by 7136

Special Issue Editor

Prof. Dr. Paola Posocco

E-Mail Website
Guest Editor
Department of Engineering and Architecture, University of Trieste, Via A. Valerio 6/1, 34127 Trieste, Italy
Interests: self-assembling; amphiphiles; surfaces and interfaces; nanostructures; molecular recognition; adapative and stimuli-responsive materials; many-scale molecular models

Special Issue Information

Dear Colleagues,

Self-assembling is a fascinating phenomenon observed in nearly all life processes. It relies on precise non-covalent interactions that act on extraordinarily diverse scales of time, size, and complexity while preserving an exceptional level of specificity. This has motivated researchers from several areas of nanobiotechnology to mimic and engineer assemblies. Most often, their design takes its inspiration or is informed by the features of naturally occurring assemblies, and this work has promoted the growth of predictive computational models enabling the design of novel supramolecular materials.

Achieving full control over self-assembled complexes with target architectures and specific functionalities is still one of the open challenges in the field. Success requires the strict integration of carefully designed experiments with improved or novel computational approaches able to treat the complexity and multiple length scale features of the forces driving the self-assembling process.

The focus of this Special Issue is to cover the recent progress made in modeling smart materials via self-assembly, with a focus on amphiphiles, stimuli-responsive copolymers, functionalized inorganic nanoparticles and their assemblies, supramolecular polymers, as well as self-assembling peptides. It will offer an overview of the state of the art, challenges and opportunities to help move from observation to predictive design.

Prof. Dr. Paola Posocco
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Molecular self-assembling
  • Amphiphiles
  • Hairy inorganic nanoparticles
  • Self-assembling peptides
  • Stimuli-responsive copolymers
  • Supramolecular polymers
  • Molecular machines
  • Computational molecular methods

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Published Papers (2 papers)

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18 pages, 4141 KiB  
Article
Computational Evolution of Beta-2-Microglobulin Binding Peptides for Nanopatterned Surface Sensors
by Abimbola Feyisara Adedeji Olulana, Miguel A. Soler, Martina Lotteri, Hendrik Vondracek, Loredana Casalis, Daniela Marasco, Matteo Castronovo and Sara Fortuna
Int. J. Mol. Sci. 2021, 22(2), 812; https://doi.org/10.3390/ijms22020812 - 15 Jan 2021
Cited by 8 | Viewed by 3410
Abstract
The bottom-up design of smart nanodevices largely depends on the accuracy by which each of the inherent nanometric components can be functionally designed with predictive methods. Here, we present a rationally designed, self-assembled nanochip capable of capturing a target protein by means of [...] Read more.
The bottom-up design of smart nanodevices largely depends on the accuracy by which each of the inherent nanometric components can be functionally designed with predictive methods. Here, we present a rationally designed, self-assembled nanochip capable of capturing a target protein by means of pre-selected binding sites. The sensing elements comprise computationally evolved peptides, designed to target an arbitrarily selected binding site on the surface of beta-2-Microglobulin (β2m), a globular protein that lacks well-defined pockets. The nanopatterned surface was generated by an atomic force microscopy (AFM)-based, tip force-driven nanolithography technique termed nanografting to construct laterally confined self-assembled nanopatches of single stranded (ss)DNA. These were subsequently associated with an ssDNA–peptide conjugate by means of DNA-directed immobilization, therefore allowing control of the peptide’s spatial orientation. We characterized the sensitivity of such peptide-containing systems against β2m in solution by means of AFM-based differential topographic imaging and surface plasmon resonance (SPR) spectroscopy. Our results show that the confined peptides are capable of specifically capturing β2m from the surface–liquid interface with micromolar affinity, hence providing a viable proof-of-concept for our approach to peptide design. Full article
(This article belongs to the Special Issue Smart Materials from Molecular Self-Assembling at Chemical Resolution: What Can Be Learned?)
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14 pages, 3068 KiB  
Article
Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides
by Qinsi Xiong, Ziye Liu and Wei Han
Int. J. Mol. Sci. 2020, 21(22), 8431; https://doi.org/10.3390/ijms21228431 - 10 Nov 2020
Cited by 4 | Viewed by 3152
Abstract
The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model [...] Read more.
The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials. Full article
(This article belongs to the Special Issue Smart Materials from Molecular Self-Assembling at Chemical Resolution: What Can Be Learned?)
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