[HTML][HTML] Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations

T Casalini - Journal of Controlled Release, 2021 - Elsevier
The use of methods at molecular scale for the discovery of new potential active ligands, as
well as previously unknown binding sites for target proteins, is now an established reality …

Numerical modelling of non-ionic microgels: an overview

L Rovigatti, N Gnan, L Tavagnacco, AJ Moreno… - Soft matter, 2019 - pubs.rsc.org
Microgels are complex macromolecules. These colloid-sized polymer networks possess
internal degrees of freedom and, depending on the polymer (s) they are made of, can …

In-situ study of the impact of temperature and architecture on the interfacial structure of microgels

S Bochenek, F Camerin, E Zaccarelli, A Maestro… - Nature …, 2022 - nature.com
The structural characterization of microgels at interfaces is fundamental to understand both
their 2D phase behavior and their role as stabilizers that enable emulsions to be broken on …

Microgels adsorbed at liquid–liquid interfaces: A joint numerical and experimental study

F Camerin, MA Fernández-Rodríguez, L Rovigatti… - ACS …, 2019 - ACS Publications
Soft particles display highly versatile properties with respect to hard colloids and even more
so at fluid–fluid interfaces. In particular, microgels, consisting of a cross-linked polymer …

Coil–Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)

M Podewitz, Y Wang, PK Quoika… - The Journal of …, 2019 - ACS Publications
Thermosensitive polymers such as poly (N-isopropylacrylamide)(PNIPAM) undergo a phase
transition in aqueous solution from a random-coil structural ensemble to a globule structural …

Effect of internal architecture on the assembly of soft particles at fluid interfaces

J Vialetto, F Camerin, F Grillo, SN Ramakrishna… - ACS …, 2021 - ACS Publications
Monolayers of soft colloidal particles confined at fluid interfaces are at the core of a broad
range of technological processes, from the stabilization of responsive foams and emulsions …

Biocatalytic microgels (μ-Gel zymes): synthesis, concepts, and emerging applications

M Nöth, E Gau, F Jung, MD Davari, I El-Awaad… - Green …, 2020 - pubs.rsc.org
Enzymes are nature's catalysts and have great potential for sustainable processes from
renewable resources. The adaptation of enzymes to the requirements of industrial …

Toward a unified description of the electrostatic assembly of microgels and nanoparticles

F Brasili, G Del Monte, A Capocefalo… - … Applied Materials & …, 2023 - ACS Publications
The interplay of soft responsive particles, such as microgels, with nanoparticles (NPs) yields
highly versatile complexes that show great potential for applications, ranging from plasmonic …

Connecting elasticity and effective interactions of neutral microgels: The validity of the Hertzian model

L Rovigatti, N Gnan, A Ninarello, E Zaccarelli - Macromolecules, 2019 - ACS Publications
An important open problem in materials science is whether a direct connection exists
between single-particle elastic properties and macroscopic bulk behavior. Here, we address …

[HTML][HTML] A coarse-grained approach to modeling gas transport in swelling porous media

J Wu, Y Gan, P Huang, L Shen - … Journal of Rock Mechanics and Mining …, 2024 - Elsevier
In many engineering applications, understanding gas adsorption and its induced swelling in
nanoporous materials is crucial. In this study, we propose a novel coarse-grained molecular …