Thermodynamic interpretation of NMR relaxation parameters in proteins in the presence of motional correlations

Article Abstract:

Quasiharmonic analysis indicate that the conformational partition function of a globular protein sampled on the ns time scale can be factorized in good approximation into a purely reorientational part, which determines hetroneuclear NMR spin relaxation. A statistical mechanical basis for the thermodynamic interpretation of NMR relaxation parameters of proteins where atomic motions can be significantly correlated is presented.

Nuclear magnetic resonance, Optical properties, Thermodynamics, Globular proteins

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Molecular modeling and chemical reactivity of sanfetrinem and derivatives

Article Abstract:

The study investigates the interaction pattern of sanfertrinem and 4beta-methoxy trinem and it was compared to the classical beta-lactams. The findings indicate that both trinems are found to be similar to the penicillin G towards Staphylococcus aureus PC1, and that of cephalothin and imipenem toward enterobacter cloacae P99.

Analysis, Molecules, Methyl groups, Methyl compounds, Molecular modeling

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Theoretical study of the alkaline hydrolysis of a bicyclic aza-beta-lactam

Article Abstract:

Various mechanisms for the alkaline hydrolysis of an aza-beta-lactam in the gas phase are examined by ab initio calculations. The findings indicate that both mechanisms yield products possessing a caramate group, which suggest that the starting aza-beta-lactam might be an effective inhibitor for beta-lactamases.

Hydrolysis, Alkaline earth metals

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