Effective cancer treatment is currently the number one challenge to human health. To date,
several treatment methods have been introduced for cancer cell targeting. Among the …

Covalent drug design is an important component in drug discovery. Traditional drugs
interact with their target in a reversible equilibrium, while irreversible covalent drugs …

Biological membranes and their diverse lipid constituents play key roles in a broad spectrum
of cellular and physiological processes. Characterization of membrane-associated …

DIRAS3 is an imprinted tumor suppressor gene encoding a GTPase that has a distinctive N-
terminal extension (NTE) not found in other RAS proteins. This NTE and the prenylated C …

With the drive toward high throughput molecular dynamics (MD) simulations involving ever-
greater numbers of simulation replicates run for longer, biologically relevant timescales …

The experimental finding that α-synuclein (αS) occurs physiologically as a helically folded
tetramer begs the question: why are helical tetramers the most populated multimers? While …

Antithrombin (AT) is a serine protease inhibitor, its activity is highly accelerated by heparin.
Mutations at the heparin-binding region lead to functional defect, type II heparin-binding site …

Mitochondria play a pivotal part in ATP energy production through oxidative
phosphorylation, which occurs within the inner membrane through a series of respiratory …

Ligand binding free energy simulations (LB-FES) that involve sampling of protein functional
conformations have been longstanding challenges in research on molecular recognition …

The development of new anti-TB drugs to prevent the spread of multidrug-resistant
Mycobacterium tuberculosis (Mtb) strains is imperative. Mtb shikimate kinase (MtSK) was …