In Situ X-ray Absorption Near Edge Structure Study of Amorphous-TiO2 Phase Transformation.

The in situ X-ray absorption near edge structure (XANES) measurement and linear combination fitting were applied to monitor phase transformation of titanium dioxide. In this study, TiO2 (TiSG) was prepared by a sol-gel method.using titanium isopropoxide as a precursor.

Investigation of damaged interior walls using synchrotron-based XPS and XANES.

Evidence of internal sulfate attack in field exposure was demonstrated by the damaged interior wall of a three-year-old house situated in Nakhon Ratchasima Province, Thailand. Partial distension of the mortar was clearly observed together with an expansion of a black substance. Removal of the black substance revealed a dense black layer.

Holographic quantitative structure-activity relationships of tryptamine derivatives at NMDA, 5HT(1A) and 5HT(2A) receptors.

Tryptamine derivatives (Ts) were found to inhibit the binding of [³H]MK-801, [³H]ketanserin and [³H]8-OH-DPAT to rat brain membranes. [³H]MK-801 labels the NMDA (N-methyl-D-aspartate) receptor, a ionotropic glutamate receptor which controls synaptic plasticity and memory function in the brain, whereas [³H]ketanserin and [³H]8-OH-DPAT label 5HT(2A) and 5HT(1A) receptors, respectively. The inhibitory potencies of 64 Ts (as given by IC₅₀ values) were correlated with their structural properties by using the Holographic QSAR procedure (HQSAR).

Investigation on an orientation and interaction energy of the water molecule in the HIV-1 reverse transcriptase active site by quantum chemical calculations.

To obtain basic information such as interaction between the water molecule and amino acids in the active site of HIV-1 Reverse Transcriptase (HIV-1 RT), ab initio molecular orbital calculations and the two-layer ONIOM method were performed. The energetic results from different methods show that the ONIOM2 (MP2/6-311G:HF/6-31G//HF/6-31G:HF/3-21G) can provide reliable results on the orientation of the water molecule in the HIV-1 RT active site. The interaction between the water molecule and Asp186 was found to be the most preferable.