Acetylcholinesterase (AChE) is the key enzyme responsible for deactivating the ACh
neurotransmitter. Irreversible or prolonged inhibition of AChE, therefore, elevates synaptic …

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-
metal charge transfer, represent prototypical systems for studying long-range electron …

A large part of the world's population is affected by Alzheimer's disease (AD) and diabetes
mellitus type 2, which cause both social and economic impacts. These two conditions are …

The reliability of molecular dynamics (MD) simulations in predicting macroscopic properties
of complex fluids and soft materials, such as liquid crystals, colloidal suspensions, or …

The wide range of time/length scales covered by self-assembly in soft matter makes
molecular dynamics (MD) the ideal candidate for simulating such a supramolecular …

Autophagy has drawn attention from the scientific community, mainly because of its
significant advantages over chemotherapeutic processes. One of these advantages is its …

In classical molecular dynamics, general purpose atomistic force-fields (FFs) often deliver
inaccurate results when dealing with halogen bonds (XBs), notwithstanding their crucial role …

Advances in applied mechanics have facilitated a better understanding of the recycling of
heat and work in the troposphere. This goal is important to meet practical needs for better …

Recently synthetized iron complexes have achieved long-lived excited states and stabilities
which are comparable, or even superior, to their ruthenium analogues, thus representing an …

As electron transfer (ET) reactions are central in a variety of biological and physicochemical
processes, intensive research efforts have been devoted to understand and modulate the …