The conformers of gaseous bradykinin, BK, (Arg(1)-Pro(2)-Pro(3)-Gly(4)-Phe(5)-Ser(6)-Pro(7)-Phe(8)-Arg(9)) and its protonated forms, [BK + H](+), [BK + 2H](2+), and [BK + 3H](3+), were examined theoretically using a combination of the Merck molecular force field, Hartree-Fock, and density functional theory. Neutral BK, [BK + H](+), and [BK + 2H](2+) exist in zwitterionic forms that are stabiliz...

The activity of a Te-MgO catalyst prepared by adsorbing Te vapor onto MgO powder was determined by dehydrogenation of indane, 9,10-dihydrophenanthrene, cumene, and p-cymene. The activity of the Te-MgO catalyst was higher than that of the MgO catalyst in most of the cases investigated. The selectivity of the former catalyst was much higher than that of the later in all cases studied. The Te-MgO ...

The target basicity of iron ore sinter is set by blast furnace slag composition requirements, and therefore varies with the proportion acid burden such as lump pellets. Increasing will increase basicity. mineralogy produced a range between 1.0 3.0 was analysed using optical point counting under reflected light microscopy. Sinter from BlueScope Steel’s industrial strand over 30-year period, duri...

Photocatalytic activity in the reduction of CO(2) with H(2)O to CH(4) was significantly enhanced by simply adding MgO to TiO(2) loaded with Pt. A positive correlation between CH(4) formation activity and basicity was observed. The interface between TiO(2), Pt and MgO in the trinary nanocomposite played a crucial role in CO(2) photocatalytic reduction.

Quantum chemical analysis shows aza-graphane isomers, with alternate C-H and N: sites as ideal organocatalysts; their kinetic stability arises from the tertiary orthoamide. DFT calculations give split-off bands originating from nitrogen lone-pairs with substantial mixing of hydrogen, indicating an optimal balance between nitrogen basicity and C-H activation through the anomeric effect.

SAR beyond protein-ligand interactions: By combining structure-affinity relationships, protein-ligand modeling studies, and quantum mechanical calculations, we show that ligand conformational energies and basicity play critical roles in ligand binding to the histamine H4 receptor, a GPCR that plays a key role in inflammation.

The competition between basicity and nucleophilicity of two standard organolithium reagents was studied using DFT. Comparing the reactivity of solvated (MeLi)2 and (LDA)2 toward propanal finally explains why methyllithium adds onto the carbonyl while LDA deprotonates the α-position, in accord with experiment and Ireland's deprotonation TS.