Vibrational Stark effect spectroscopy was used to measure electrostatic fields in the hydrophobic region of the active site of human aldose reductase (hALR2). A new nitrile-containing inhibitor was designed and synthesized, and the X-ray structure of its complex, along with cofactor NADP(+), with wild-type hALR2 was determined at 1.3 Å resolution. The nitrile is found to be in the proximity of ...

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...

Despite the success of reverse osmosis (RO) for water purification, the molecular-level physicochemical processes of contaminant rejection are not well understood. Here we carry out non-equilibrium molecular dynamics (NEMD) simulations on a model RO membrane to understand the mechanisms of transport and rejection of both ionic and inorganic contaminants in water. While it is commonly presumed t...

The structure of ethyl 2-amino-4-tert-butyl-1,3-thiazole-5carboxylate, C10H16N2O2S, (I), and the structure of the 1:1 adduct 6-methylimidazo[2,1-b]thiazole±2-amino-1,3-thiazole (1/1), C6H6N2S C3H4N2S, (II), have been determined. The molecules in (I) associate via a hydrogen-bonded R2(8) dimer consisting of NÐH N interactions, with the hydrogenbonding array additionally involving NÐH O interacti...

Hydrogen-bonded nucleic acids base pairs substantially contribute to the structure and stability of nucleic acids. The study presents reference ab initio structures and interaction energies of selected base pairs with binding energies ranging from -5 to -47 kcal/mol. The molecular structures are obtained using the RI-MP2 (resolution of identity MP2) method with extended cc-pVTZ basis set of ato...

The adsorption of hydrogen-bonded and stacked nucleobase pairs on the hexagonal boron nitride (h-BN) surface was studied by density functional theory and molecular dynamics methods. Eight types of nucleobase pairs (i.e., GG, AA, TT, CC, UU, AT, GC, and AU) were chosen as the adsorbates. The adsorption configurations, interaction energies, and electronic properties of the nucleobase pair on the ...

A novel series of double hydrogen bonded liquid crystals have been isolated. Hydrogen bond was formed between non mesogen chiral ingredient levo tartaric acid (LTA) and mesogenic undecyloxy benzoic acids (11BA) Thermal and electrical properties exhibited by levo tartaric acid and undecyloxy benzoic acid (LTA+11BA) were discussed. Interesting feature of the present investigation was observation ...

Hybrid density functional calculations are used to directly calculate the principal hyperfine tensor values for H, C and O in two models of the tyrosyl radical, p-methylphenoxyl and p-ethylphenoxyl. Both hydrogen bonded and non-hydrogen bonded phenoxyl radicals are studied. A comparison is made between calculated values and those obtained from experimental EPR and ENDOR studies. Outstanding agr...