Cooperativity scale: a structure–mechanism correlation in the self-assembly of benzene-1, 3, 5-tricarboxamides

C Kulkarni, EW Meijer… - Accounts of Chemical …, 2017 - ACS Publications
Conspectus The self-assembly of small and well-defined molecules using noncovalent
interactions to generate various nano-and microarchitectures has been extensively studied …

Solute–solvent interactions in modern physical organic chemistry: Supramolecular polymers as a muse

MFJ Mabesoone, ARA Palmans… - Journal of the American …, 2020 - ACS Publications
Interactions between solvents and solutes are a cornerstone of physical organic chemistry
and have been the subject of investigations over the last century. In recent years, a renewed …

Molecular modelling of supramolecular polymers

D Bochicchio, GM Pavan - Advances in Physics: X, 2018 - Taylor & Francis
Nature uses self-assembly for building supramolecular materials possessing fascinating
properties (self-healing, adaptive, reconfigurable and responsive) that are fundamental for …

Effect of H-bonding on order amplification in the growth of a supramolecular polymer in water

M Garzoni, MB Baker, CMA Leenders… - Journal of the …, 2016 - ACS Publications
While a great deal of knowledge on the roles of hydrogen bonding and hydrophobicity in
proteins has resulted in the creation of rationally designed and functional peptidic structures …

From cooperative self-assembly to water-soluble supramolecular polymers using coarse-grained simulations

D Bochicchio, GM Pavan - ACS nano, 2017 - ACS Publications
Supramolecular polymers, formed via noncovalent self-assembly of elementary monomers,
are extremely interesting for their dynamic bioinspired properties. In order to understand …

[HTML][HTML] Molecular communications in complex systems of dynamic supramolecular polymers

M Crippa, C Perego, AL de Marco… - Nature Communications, 2022 - nature.com
Supramolecular polymers are composed of monomers that self-assemble non-covalently,
generating distributions of monodimensional fibres in continuous communication with each …

[HTML][HTML] Classifying soft self-assembled materials via unsupervised machine learning of defects

A Gardin, C Perego, G Doni, GM Pavan - Communications Chemistry, 2022 - nature.com
Unlike molecular crystals, soft self-assembled fibers, micelles, vesicles, etc., exhibit a certain
order in the arrangement of their constitutive monomers but also high structural dynamicity …

How defects control the out-of-equilibrium dissipative evolution of a supramolecular tubule

D Bochicchio, S Kwangmettatam, T Kudernac… - ACS …, 2019 - ACS Publications
Supramolecular architectures that work out-of-equilibrium or that can change in specific
ways when absorbing external energy are ubiquitous in nature. Gaining the ability to create …

Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling

M Crippa, A Cardellini, C Caruso… - Proceedings of the …, 2023 - National Acad Sciences
It is known that the behavior of many complex systems is controlled by local dynamic
rearrangements or fluctuations occurring within them. Complex molecular systems …

[HTML][HTML] TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra

C Caruso, A Cardellini, M Crippa, D Rapetti… - The Journal of …, 2023 - pubs.aip.org
Many molecular systems and physical phenomena are controlled by local fluctuations and
microscopic dynamical rearrangements of the constitutive interacting units that are often …