Understanding the driving forces underlying molecular recognition is of fundamental
importance in chemistry and biology. The challenge is to unravel the binding …

Obesity is a major threat to global health and metabolically associated with glycerol
homeostasis. Here we demonstrate that in human adipocytes, the decreased pH observed …

The unusual acidic pH of the abscess milieu is an adverse factor that decreases the
therapeutic efficacy of traditional antibiotics. Moreover, avoiding both the undesired killing of …

Molecular recognition is fundamental to biological signaling. A central question is how
individual interactions between molecular moieties affect the thermodynamics of ligand …

Nitrogenase is the only enzyme that can break the triple bond in N2 to form two molecules of
ammonia. The enzyme has been thoroughly studied with both experimental and …

Dehydratase (DH) is a catalytic domain of the mammalian fatty acid synthase (mFAS), a
multidomain enzyme with seven different active sites that work in tandem to carry out the …

The human MHC class I protein HLA‐B* 27: 05 is statistically associated with ankylosing
spondylitis, unlike HLA‐B* 27: 09, which differs in a single amino acid in the F pocket of the …

Single-point mutations in kinase proteins can affect their stability and fitness, and
computational analysis of these effects can provide insights into the relationships among …

Methylglyoxal (MG) is a reactive and toxic compound produced in carbohydrate, lipid, and
amino acid metabolism. The glyoxalase system is the main detoxifying route for MG and …

The most general way to improve the accuracy of binding‐affinity calculations for protein–
ligand systems is to use quantum‐mechanical (QM) methods together with rigorous …