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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation in aqueous solution of N-methylazetidinone as a model of β-lactam antibiotics (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 336-342 
    Details
    ISSN: 1432-2234
    Keywords: Key words:N-Methylazetidinone ; Molecular dynamics ; β-Lactam hydrolysis ; Solvent effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. In this article, we analyze the results of a molecular dynamics simulation in aqueous solution of the N-methylazetidinone molecule, often used to model β-lactam antibiotics. The radial distribution functions (RDFs) corresponding to the most interesting atoms, in terms of reactivity, are presented. We focus our study on the effect of a polar environment on the molecule. The solvent structure around the system is compared to the structure of β-lactam-water complexes, as obtained in a previous study of reaction mechanisms for the neutral and alkaline hydrolyses of N-methylazetidinone. Two types of complexes have been considered which are related to different hydrolysis mechanisms having similar energy barriers at the rate-limiting step of the reaction path. In the first type, the β-lactam-water interaction takes place through the oxygen carbonyl atom and there is agreement between the maxima of the RDFs obtained here and the ab initio structure of the complexes previously reported. In the second type, the interaction takes place through the nitrogen atom and we do not predict a coordination layer around the β-lactam nitrogen atom. The results suggest that in aqueous solution hydrolysis of the carbonyl group is the most probable starting point for the overall hydrolysis reaction. Some discussion on the use of cluster models to represent the solvent effect is included.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050450
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  • 2
    Electronic Resource
    Electronic Resource
    Correction of cavity-induced errors in polarization charges of continuum solvation models (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 833-846 
    Details
    ISSN: 0192-8651
    Keywords: continuum solvation models ; ab initio calculations ; solvation free energy ; solute-solvent interactions ; cavity errors ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute-solvent electrostatic interactions. In this approximation the solvent response is fully described by an apparent charge distribution induced on the cavity surface. The latter is then discretized into a set of point charges that are generally affected by errors of different origin but all depending on the definition of the cavity boundaries, and the way its surface is partitioned. The numerical analysis is based on results obtained for a set of couples of neutral/anionic solutes obtained with various versions of PCM methods, exploiting different correction procedures, as well as with two recently developed continuum methods, complementing PCM.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 833-846, 1998
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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