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Modeling ?-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods

✍ Scribed by Pitarch, Jes�s; Pascual-Ahuir, Juan-Luis; Silla, Estanislao; Tu��n, I�aki; Ruiz-L�pez, Manuel F.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
281 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

In this article, we have carried out a series of theoretical computations intended to analyze the interactions of ␤-lactam compounds in aqueous solution. The final aim is to rationalize the influence of the medium on ␤-lactam antibiotics reactivity. In particular, the hydrolysis reaction has been studied because of the considerable interest due to its relationship with resistance mechanisms developed by bacteria. The study is extended to the simplest ␤-lactam molecule, propiolactam or 2-azetidinone, and to the corresponding Ž hydroxylated complex resulting from the addition of a hydroxyl anion to the . carbonyl group that plays a crucial role in hydrolysis processes. Molecular Dynamics simulations have been carried out using a hybrid quantum mechanics᎐molecular mechanics potential: the solute is described using the density functional theory, whereas water solvent molecules are treated classically. This represents a sophisticated computational level which, compared to usual force-field simulations, has the advantage of allowing a detailed analysis of solute's electronic properties. The discussion of results is focused on the role played by solute᎐solvent hydrogen bonds and solvent fluctuations on solute's structure.

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