International Journal of Quantum Chemistry

The activation of T-lymphocytes is critical for the initiation and regulation of the body's immune response to external pathogens. These cells are distinguished by the presence of a T-cell antigen receptor on the surface. This work uses three-dimensional quantitative structure-activity relationship methods to study a series of benzimidazole derivatives that exhibit activity against interleukin-2 inducible T-cell kinase. The developed models demonstrated good predictive ability and some key structural factors responsible for the activity.

Little is known about the properties of the heaviest alkali metal, francium. This article provides the first electronic structure study of francium while completing a systematic study of the other alkalis. Theoretically, the alkalis should become superconductors under pressure. Lithium has been the only one experimentally verified. This study suggests that the increased d-character of the states at the Fermi level is the mechanism for superconductivity under pressure.

Hydrogen bonds play important role in the structure and stability of biomolecular complexes by determining the relationship between reactivity of a molecule and its structure. This work analyzes the hydrogen bonding interaction in, and solvent stability of, uracil-nitrous acid complexes. Nitrous acid is an important indoor pollutant and expected to cause oxidative damage to RNA. The results are expected to improve the understanding of hydrogen bonding interactions in such complexes.

Complexes of formic acid and benzene exhibit a rich variety of noncovalent interactions and are thus reasonable prototypes for understanding such interactions between small organic molecules and aromatic compounds. This article uses a combination of ab initio and density functional theory (DFT)-based methods to find two new parameters related to B2PLYP functional. These are tested against a popular noncovalent complexation energies database. This work is expected to provide new insight into these important interactions.

The iron-containing protein myoglobin is commonly found in muscular tissue of vertebrate animals and is a reliable marker for presence of tissue injury, including cardiac problems. Despite extensive studies, the effect of the protein on heme is still not sufficiently understood. This work studies the effect of proton tautomerization in distal histidine.