We apply nonlocal density-functional formalism to describe an equilibrium distribution of the waterlike fluid in the asymmetric nanoscale junction presenting an atomic force microscope tip dwelling above an arbitrary surface. The hydrogen bonding dominating in intermolecular attraction is modeled as a square-well potential with two adjustable parameters (energy and length) characterizing well's...

Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He•NO cationic complex calculated at the coupled-cluster single double ~triple!/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy fun...

Intramolecular and intermolecular snRNA cross-links were generated by irradiating HeLa nuclear extract with 365 nm light in the presence of the psoralen derivative AMT. After deproteinization, cross-linked RNAs were resolved by gel electrophoresis and identified as anomalously migrating species by Northern blotting. In addition to the U4/U6 snRNA cross-link, we detected an intermolecular U2/U6 ...

Protein-protein association generally proceeds via the intermediary of a transient, lowly populated, encounter complex ensemble. The mechanism whereby the interacting molecules in this ensemble locate their final stereospecific structure is poorly understood. Further, a fundamental question is whether the encounter complex ensemble is an effectively homogeneous population of nonspecific complex...

The proposed study concerns the inclusion complexation of dimethoate (DMT) in β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. interactions between DMT and β-CD were evaluated PM7 DFT water gas, CAMB3LYP functional 6-31G(d,p) basis set. All approaches agree with optimal 3D structure, which includes full cavity. Complexation, LUMO, HOMO energies computed. natural bond orbital (NBO)...

GRAPHICAL ABSTRACT ABSTRACT Chemical cross-linking coupled with mass spectrometry (CXMS) identifies protein residues that are close in space, and has been increasingly used for modeling the structures of protein complexes. Here we show that a single structure is usually sufficient to account for the intermolecular cross-links identified for a stable complex with sub-µmol/L binding affinity. ...

The mixed ligand complex [Ni(CMA)2(im)2(MeOH)2] (where CMA = 9,10-dihydro-9-oxo-10-acridineacetate ion, im = imidazole) was prepared, and its crystal and molecular structure were determined. The nickel ions are hexa-coordinated by four oxygen atoms of the carboxylate and hydroxyl groups and by two imidazole nitrogen atoms, to form a distorted octahedral arrangement. The structure consists of a ...

Preparation and magnetic properties of a 3,5-dimethylpyrazolate bridged binuclear copper(II) complex [Qi2(L)(3 ,5-pyz)] (L = l,3-Bis(2-Hydroxy-5-Chlorosalicylideneamino)propan-2-ol) is reported. The crystal structure determined by X-ray diffraction methods. (C22H20N4O3CI2CU2), triclinic, space group PI, a = 9.622(3)hb = 10.921(2), c = 11.420(3) A, q = 100.73(2), ß = 94.04(2), 7 = 108.08(2)°, V ...