Previous studies have shown that the method of hydrogen mass repartitioning (HMR) is a
potentially useful tool for accelerating molecular dynamics (MD) simulations. By …

The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for …

The architecture of biological membranes is tightly coupled to the localization, organization,
and function of membrane proteins. The organelle-specific distribution of lipids allows for the …

Free energy calculations based on molecular dynamics simulations show considerable
promise for applications ranging from drug discovery to prediction of physical properties and …

Human and avian influenza viruses recognize different sialic acid-containing receptors,
referred to as human-type (NeuAcα2-6Gal) and avian-type (NeuAcα2-3Gal), respectively …

The interactions of derivatives of lumisterol (L3) and vitamin D3 (D3) with liver X receptors
(LXRs) were investigated. Molecular docking using crystal structures of the ligand binding …

Functional biomaterials that are able to bind, stabilize and release bioactive proteins in a
defined manner are required for the controlled delivery of such to the desired place of action …

Glycoproteins are decorated with complex glycans for protein functions. However, regulation
mechanisms of complex glycan biosynthesis are largely unclear. Here we found that …

Antibiotic resistance (AR) is the result of microbes' natural evolution to withstand the action
of antibiotics used against them. AR is rising to a high level across the globe, and novel …

Enterococcus species are an emerging group of bacterial pathogens that have a significant
role in hospital-associated infections and are associated with higher mortality and morbidity …