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Digitale Medien

Molecular surface electrostatic potentials of anticonvulsant drugs (1998)

Murray, Jane S. ; Abu-Awwad, Fakher ; Politzer, Peter ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 70 (1998), S. 1137-1143

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Details

ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86/6-31G* procedure, using HF/STO-3G*-optimized geometries. Analysis of several statistically based properties of the surface potentials indicates that the negative regions are of primary importance and that an optimum intermediate level of local polarity, or internal charge separation, is required. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1137-1143, 1998

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

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