The upsurge of multiple drug resistance (MDR) bacteria substantially diminishes the
effectiveness of antibiotic arsenal and therefore intensifies the rate of therapeutic failure. The …

Molecular dynamics simulations have become a popular and powerful technique to study
lipids and membrane proteins. We present some general questions and issues that should …

The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has
raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CL pro) …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

When integral membrane proteins are visualized in detergents or other artificial systems, an
important layer of information is lost regarding lipid interactions and their effects on protein …

The drug discovery process has been deeply transformed recently by the use of
computational ligand‐based or structure‐based methods, helping the lead compounds …

Lipopolysaccharide (LPS) in the outer membrane of Gram-negative bacteria is critical for the
assembly of their cell envelopes. LPS synthesized in the cytoplasmic leaflet of the inner …

The small-molecule topology generator PRODRG is described, which takes input from
existing coordinates or various two-dimensional formats and automatically generates …

Real-world observable physical and chemical characteristics are increasingly being
calculated from the 3D structures of biomolecules. Methods for calculating p K a values …

Human serum albumin (HSA) is an abundant plasma protein that binds a remarkably wide
range of drugs, thereby restricting their free, active concentrations. The problem of …