In biology and chemistry, the transport of anions across lipid bilayer membranes is usually achieved by sophisticated supramolecular architectures. Significant size reduction of transporters is hampered by the intrinsically hydrophilic nature of typical anion-binding functionalities, hydrogen-bond donors or cations. To maximize the atom efficiency of anion transport, the hydrophobic nature, dir...

Halogen bonding is a rather new but promising type of interaction for the drug discovery process. It is rather directional and involves an electron donor as binding partner. Employing quantum chemical calculations [1-3], we explore the applicability of halogen bonds in molecular design with respect to halogen-enriched fragment libraries (HEFlibs) [4]. Computational studies on protein-ligand com...

OBJECTIVES To determine the influence of the light curing units on the shear bond strength of orthodontic brackets. MATERIAL AND METHODS Seventy-two premolars were divided into six groups (n=12): Group I: brackets bonded with Transbond and polymerization with halogen light; Group II: Transbond and LED; Group III: Fuji Ortho and halogen light; Group IV: Fuji Ortho and LED; Group V: Fuji Ortho,...

Control of intermolecular interactions is integral to harnessing self-assembly in nature. Here we demonstrate that control of the competition between hydrogen bonds and halogen bonds, the two most highly studied directional intermolecular interactions, can be exerted by choice of solvent (polarity) to direct the self-assembly of co-crystals. Competitive co-crystal formation has been investigate...

In addition to the standard halogen bond formed when NH3 approaches XCN (X = F, Cl, Br, I) along its molecular axis, a perpendicular approach is also possible, toward a π-hole that is present above the X-C bond. MP2/aug-cc-pVDZ calculations indicate the latter geometry is favored for X = F, and the σ-hole structure is preferred for the heavier halogens. The π-hole structure is stabilized by cha...

A series of ring-shaped molecular complexes formed by H(3)N, HF and XY (X = Cl, Br and Y = F, Cl, Br) have been investigated at the MP2/aug-cc-pVTZ level of theory. Their optimized geometry, stretching mode, and interaction energy have been obtained. We found that each complex possesses two red-shifted hydrogen bonds and one red-shifted halogen bond, and the two hydrogen bonds exhibit strong co...

Halogen bonding (XB) opens avenues to supramolecular assemblies. Here, we report XB-driven assemblies of quaternary ammonium iodide (QAI)-containing polymers in three (solution, surface, and solid) phases. In the solution, QAI-containing block copolymers form unique self-assembly structures such as micrometer-sized giant vesicles (up 5-μm diameter) a 1-dimensional (1D) structure with multiple i...

Halogenated ligands have been widely developed as potent, and frequently selective, inhibitors of protein kinases (PK). Herein, all structures of protein kinases complexed with a halogenated ligand, identified in the PDB, were analyzed in the context of eventual contribution of halogen bonding to protein-ligand interactions. Global inspection shows that two carbonyl groups of residues located i...