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Modelling Molecular Structure and Reactivity in Biological Systems

by Naidoo, Kevin J.
Published by : Royal Society of Chemistry ISBN: 0854046682 Subject(s): Bioquímica | Biotecnología | Biochemistry, Biology & Biotechnology Year: 2006 List(s) this item appears in: Recursos de Bioquimica
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This book covers three main areas in computational chemistry: Structure (conformational and electronic), Reactivity, and Design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of free energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (Absorption, Distribution, Metabolism, Excretion) properties.

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