transforming relatively complex starting materials into substituted heterocycles, and for the functionalization of existing heterocycles, there is less precedent for methodology which involves the direct, regiodefined synthesis of highly substituted heterocycles from simple starting materials. As such, new methods for the synthesis of substituted heterocycles (or their precursors) are potential...

Generally, plasma proteins owe their binding capacity to the presence of aminoacid units which enter into intra- and intermolecular hydrophobic bonding with a diverse range of endo- and exogenous chemical substances. The intermolecular interactions between the hydrophobic areas of drug molecules and those of plasma proteins play an important role in drug-macromolecular complex formation and...

A new method based on absolutely localized molecular orbitals (ALMOs) is proposed to measure the degree of intermolecular electron density delocalization (charge transfer) in molecular complexes. ALMO charge transfer analysis (CTA) enables separation of the forward and backward charge transfer components for each pair of molecules in the system. The key feature of ALMO CTA is that all charge tr...

Treatment of bis(diphenylphosphino)amine (dppa) with (dimethylsulfide)gold(I) chloride in the molar ratio 1:2 leads to the dinuclear complex (dppa)Au2Cl2 in 95% yield. The compound was crystallized from diethyl ether/dimethylformamide as the 1:1 solvate with dmf, the crystal struc­ ture of which has been determined. The complex features an intramolecular Au—Au contact [3.121(1) A] and an interm...

Cationic inner valence states of molecular clusters have recently been shown to decay via a novel intermolecular mechanism. To compute the lifetimes and energies of the non-stationary states, we advocate the strategy to use standard quantum chemistry procedures augmented by complex absorbing potentials. A new and eecient complex absorbing potential has been implemented to take the non-compact g...

More than two decades ago, the activation mechanism for the membrane-bound photoreceptor and prototypical G protein-coupled receptor (GPCR) rhodopsin was uncovered. Upon light-induced changes in ligand-receptor interaction, movement of specific transmembrane helices within the receptor opens a crevice at the cytoplasmic surface, allowing for coupling of heterotrimeric guanine nucleotide-binding...