Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in developing theoretical models that …

Abstract γ-Aminobutyric acid type A (GABAA) receptors are pentameric ligand-gated ion
channels abundant in the central nervous system and are prolific drug targets for treating …

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

G-quadruplexes (G4s) are higher-order DNA structures typically present at promoter regions
of genes and telomeres. Here, the G4 formation decreases the replicative DNA at each cell …

The epidermal growth factor receptor (EGFR) is a dimeric membrane protein that regulates
key aspects of cellular function. Activation of the EGFR is linked to changes in the …

Elucidation of the ligand/protein binding interaction is of paramount relevance in
pharmacology to increase the success rate of drug design. To this end, a number of …

The molecular chaperone HSP90 oversees the functional activation of a large number of
client proteins. Because of its role in multiple pathways linked to cancer and …

Ion channels are fundamental biological devices that act as gates in order to ensure
selective ion transport across cellular membranes; their operation constitutes the molecular …

Cryptic (hidden) pockets are sites that are not visible on unliganded target proteins'
structures and only become apparent when a ligand binds. They might provide a valid …

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 …