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.

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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.

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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.

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