Carboxylate binding to Be(super 2+) in proteins and influence of the dielectric environment

Article Abstract:

The free energy changes associated with the replacement of water molecules in the first hydration shell of Be(H2O)(sub4)(super 2+) with one and two acetate anions were computed for the gas phase reaction. Comparison of the calculated free energy changes for the substitution of one and two acetate anions for water molecules in the first hydration shell of Be(super 2+) indicates that the monodendate mode of ligand is favored by the acetate anion.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Beryllium, Electric properties, Water chemistry, Carbon compounds, Hydration (Chemistry)

---

Periodic density functional LDA and GGA study of CO adsorption at the (001) surface of MgO

Article Abstract:

Research into CO on the (001) surface of MgO has highlighted the deficiencies of the local density approximation to describe weakly adsorbed species on ionic surfaces. This work supports the view that the measured vibrational shift could be the result of adsorption at defect sites that produce higher binding energies and large vibrational shifts.

Usage, Density functionals, Density functional theory, Ionic mobility

---

Adiabatically bound valence anions of guanine

Article Abstract:

The study results for adiabatically bound anionic states in the gas phase which are supported by tautomers of guanine are reported. Guanine might be the strongest excess electron acceptor among nucleic acid bases that contribute to chemical transformations of DNA that proceed through bound anionic states.

Biological Product (except Diagnostic) Manufacturing, Drugs, Guanine, Analysis, Spectra, Photoelectron spectroscopy, Properties, Structure, Electron affinity

Similar abstracts:

• Abstracts: Circular dichroism spectra of DNA hairpins studied by the Green function method
• Abstracts: Small platinum clusters in zeolites: a density functional study of CO adsorption on electronically modified models
• Abstracts: Theory. Ultrafast phase grating studies of heme proteins: observation of the low-frequency modes directing functionally important protein motions
• Abstracts: Time-resolved fluorescence quenching studies in nanocomposite materials made of silica and cetyltrimethylammonium bromide
• Abstracts: Roles of hydrogen bonding and the hard core of water on hydrophobic hydration. Solvent reorganization energy and entropy in hydrophobic hydration

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.