Non-equilibrium molecular dynamics (NEMD) simulation has been recognized as a powerful
tool for examining biomolecules and provides fruitful insights into not only non-equilibrium …

Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …

Understanding the process of ligand–protein recognition is important to unveil biological
mechanisms and to guide drug discovery and design. Enhanced-sampling molecular …

Atomistic details on the mechanism of targeting activity by biomedical nanodevices of
specific receptors are still scarce in the literature, where mostly ligand/receptor pairs are …

The dynamic association and dissociation between proteins are the basis of cellular signal
transduction. This process becomes much more complicated if one or both interaction …

Abstract Field‐effect transistor (FET)‐based sensors are increasingly gaining relevance in
diagnostic, healthcare, and environmental monitoring applications. A FET operates by …

Transcriptional activity of the hypoxia inducible factor (HIF) relies on the formation of a
heterodimer composed of an oxygen-regulated α-subunit and a stably expressed β-subunit …

Inorganic nanoparticles show promising properties that allow them to be efficiently used as
drug carriers. The main limitation in this type of application is currently the drug loading …

Active targeting strategies have been proposed to enhance the selective uptake of
nanoparticles (NPs) by diseased cells, and recent experimental findings have proven the …

The unfolded state of proteins presents many challenges to elucidate the structural basis for
biological function. This state is characterized by a large degree of structural heterogeneity …