ATP-binding cassette (ABC) transporters constitute one of the largest and most ancient
protein superfamilies found in all living organisms. They function as molecular machines by …

Tripartite efflux pumps and the related type 1 secretion systems (T1SSs) in Gram-negative
organisms are diverse in function, energization, and structural organization. They form …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

Polysaccharides are dominant features of most bacterial surfaces and are displayed in
different formats. Many bacteria produce abundant long-chain capsular polysaccharides …

Lipopolysaccharides are critical components of bacterial outer membranes. The more
conserved lipid A part of the lipopolysaccharide molecule is a major element in the …

Coarse-grained molecular dynamics provides a means for simulating the assembly and
interactions of macromolecular complexes at a reduced level of representation, thereby …

Most bacterial and all archaeal cells are encapsulated by a paracrystalline, protective, and
cell-shape-determining proteinaceous surface layer (S-layer). On Gram-negative bacteria, S …

The emergence of multidrug-resistant strains of Gram-negative Klebsiella species is an
urgent global threat. The World Health Organization has listed Klebsiella pneumoniae as …

Antimicrobial peptides (AMPs), as a key component of the immune defense systems of
organisms, are a promising solution to the serious threat of drug-resistant bacteria to public …

Abstract AutoDock Vina (Vina) achieved a very high docking‐success rate,, but give a rather
low correlation coefficient,, for binding affinity with respect to experiments. This low …