Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

Ensemble docking corresponds to the generation of an" ensemble" of drug target
conformations in computational structure-based drug discovery, often obtained by using …

Toll-like receptors (TLRs) serve as the body's first line of defense, recognizing both
pathogen-expressed molecules and host-derived molecules released from damaged or …

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

Analysis of macromolecular/small-molecule binding pockets can provide important insights
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …

One of the main challenges of structure-based virtual screening (SBVS) is the incorporation
of the receptor's flexibility, as its explicit representation in every docking run implies a high …

Protein structure determines biological function. Accurately conceptualizing 3D
protein/ligand structures is thus vital to scientific research and education. Virtual reality (VR) …

Computational chemists and structural biologists are often interested in characterizing
ligand–receptor complexes for hydrogen-bond, hydrophobic, salt-bridge, van der Waals …

Amyotrophic lateral sclerosis (ALS) is an age-related neurodegenerative disorder that is
believed to have complex genetic and environmental influences in the pathogenesis, but …