Conductive hydrogels as promising material candidates for soft electronics have been
rapidly developed in recent years. However, the low ionic conductivity, limited mechanical …

Molecular dynamics (MD) simulations have become popular in materials science,
biochemistry, biophysics and several other fields. Improvements in computational resources …

Computational modeling of physical processes in metal-organic frameworks (MOFs) is
highly challenging due to the presence of spatial heterogeneities and complex operating …

Conspectus Over the past two decades, metal–organic frameworks (MOFs) have matured
from interesting academic peculiarities toward a continuously expanding class of hybrid …

Molecular dynamics simulations require barostats to be performed at a constant pressure.
The usual recipe is to employ the Berendsen barostat first, which displays a first-order …

Assessing the mechanical stability of metal-organic frameworks (MOFs) is critical to bring
these materials to any application. Here, we derive the first interactive map of the structure …

Optimal mechanical impact absorbers are reusable and exhibit high specific energy
absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such …

Stimuli-responsive flexible metal-organic frameworks (MOFs) remain at the forefront of
porous materials research due to their enormous potential for various technological …

The present study aimed to identify potential SARS-CoV-2 inhibitory peptides from tuna
protein by virtual screening. The molecular docking was performed to elicit the interaction …

Abstract Knowledge of the thermodynamic potential in terms of the independent variables
allows to characterize the macroscopic state of the system. However, in practice, it is difficult …