The local structure of triphenyl phosphite studied using spallation neutron and high-energy X-ray diffraction

Article Abstract:

Spallation neutron and high-energy X-ray diffraction experiments are conducted to investigate the local structural changes in triphenyl phosphite (TPP) in the crystalline, glacial, glassy, and supercooled liquid phases. The results suggest that changes in molecular conformation and nearest-neighbor interactions are responsible for the existence of the glacial state.

Conformational analysis, X-rays, X-ray diffraction, Phenyl compounds

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Elucidating the role of the pyridoxal 5'-phosphate (PLP)-dependent beta-lyases in selenocysteine Se-conjugates metabolism: A density functional study

Article Abstract:

The selenocysteine Se-conjugates [RSe-Cys, or RSeCH2CH[(NH2)(COOH]} metabolism catalyzed by pyridoxal 5'-phosphate (PLP)-dependent beta-lyases is elucidated in the gas-phase at the density functional level. Pyridoxal 5'-phosphate (PLP)-dependent beta-lyases is modeled by the [(OMe)P(OH)(OH)(O)2](super -) phosphate.

Density functionals, Density functional theory, Vitamin B6, Pyridoxine

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One-dimensional free-energy profiles of complex systems: Progress variables that preserve the barriers

Article Abstract:

The balanced minimum-cut procedure, which gives results for only a limited set of points, is presented. An approximate method based on [P.sub.fold] is revealed to provide the profile for a more complete set of values of the progress coordinate.

Chemical reactions

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