The mode of action of phospholipase A2: semiempirical MO calculations including the protein environment

Article Abstract:

A new study investigates the mode of action of phospholipase A2 using a model system. Two mechanisms have been proposed in literature, but the results support the reaction mechanism proposed by Rogers et al.

Research, Proteins, Chemistry, Physical and theoretical, Physical chemistry, Phospholipases

---

Conformations and tautomers of tetracycline

Article Abstract:

Density functional theory (DFT) is used to understand the conformations and tautomeric forms of neutral tetracycline in aqueous solution. The calculations suggest that the most stable zwitterionic structure is 2.6 kcal per mol less stable than the best neutral structure in water at 298 K.

United States, Properties

---

SCRF-DFT and NMR comparison of tetracycline and 5a,6-anhydrotetracycline in solution

Article Abstract:

A combination of structures, energies, and spectral data calculated using density functional theory (DFT) with experimental NMR data was used to assign conformational equilibria for tetracycline and 5a,6-anhydrotetracycline in water, chloroform and methanol. The results suggest that tetracycline always prefers the extended conformation but that 5a,6-anhydrotetracycline exists in water as a mixture of the two conformers and in chloroform exclusively in the twisted conformation.

Nuclear magnetic resonance, Chemical properties

Similar abstracts:

• Abstracts: Extent of reduction of vanadium oxides during catalytic oxidation of alkanes measured by in-Situ UV-Visible spectroscopy
• Abstracts: Characterization of the acid-base properties of the TiO2(110) surface by adsorption of amines. Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations
• Abstracts: Thermodynamics of liquid mixtures of xenon with alkanes: (xenon + n-butane) and. Thermodynamics of liquid mixtures of xenon with alkanes: (xenon + ethane) and
• Abstracts: Response to "Comment on 'The mechanism of hydrophobic solvation depends on solute radius', J. Phys. Chem. B 2000, 104, 1326"

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