Elucidation of the intra- and intermolecular carbohydrate-protein interactions would greatly contribute toward obtaining a better understanding of the structure-function correlations of the protein-linked glycans. The weak interactions involving C-H...O have recently been attracting immense attention in the domain of biomolecular recognition. However, there has been no report so far on the occu...

Infrared-ultraviolet two color pump-probe spectroscopy is used to measure the binding energy, D(0,) of a carboxylic acid-water dimer where the acid is 9-hydroxy-9-fluorenecarboxylic acid. The acid-water configuration presents a standard structure for the general acid-water interaction where the water bonds to the carboxylic acid group through two intermolecular hydrogen bonds. Photodissociation...

A -hairpin conformation and extended -pleated sheet assembly have been characterized by single crystal x-ray diffraction for the synthetic peptide t-butoxycarbonyl— -Phe-Phe-D-Pro-GlyPhe-Phe-methyl ester [ -Phe: (S)3 homophenylalanine]. The centrally located D-Pro-Gly segment nucleates a chain reversal in a type II -turn conformation. Two intramolecular cross-strand hydrogen bonds stabilize the...

The viscosity of water under an external electric field of 0.00-0.90 V/nm was studied using both molecular dynamics simulations and atomistic modeling accounting for intermolecular potentials. For all temperatures investigated, the water viscosity becomes anisotropic under an electric field: the viscosity component parallel to the field increases monotonically with the field strength, E, while ...

2,5,10,13-Tetraazatricyclo [12,2,2,26,9] icosa-1(16),6,8,14,17,19-hexene-3,4,11,12-tetraone tetraoxime (1a) and 2,5,11,14-tetraazatricyclo [13,3,1,16,10] icosa-1(19),6,8,10(20),15,17-hexaene-3,4,12,13-tetraonetetraoxime (1b) were obtained from condensation of 1,4- and 1,3-phenylendiamine with dichloroglyoxime, respectively. The reaction of 1,2-phenylendiamine with dich...

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

The title compound, [Fe3(C5H5)3(C15H12OP)] H2O or Fc3PO H2O, was obtained as red crystals from the Friedel±Crafts alkylation reaction of PCl3 and ferrocene. Torsion angles (O PÐCÐFe/C) range fromÿ45.39 (9) toÿ56.11 (14) . The structure is stabilized by intermolecular hydrogen bonds [H O = 2.10 (3) and 2.00 (4) AÊ ], forming dimeric structures between pairs of O PFc3 and water molecules. A theor...

In the title compound, C(36)H(48)O(9).0.858C(3)H(6)O, the five-membered ring adopts an envelope conformation. The acetone solvent mol-ecule was disordered and was refined over two positions with equal occupancies, giving an overall occupancy of 0.858 (4). There are weak intra-molecular C-H⋯O hydrogen bonds and intermolecular C-H⋯π inter-actions in the structure.