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United States Department of Agriculture

Agricultural Research Service

Research Project: Innovative Materials for Use in Mycotoxin Detection

Location: Bacterial Foodborne Pathogens & Mycology Research Unit

Title: Quantum chemical studies of estrogenic compounds

Authors
item Bosma, Wayne -
item Appell, Michael

Submitted to: Book Chapter
Publication Type: Book / Chapter
Publication Acceptance Date: July 9, 2012
Publication Date: November 12, 2013
Citation: Bosma, W.B., Appell, M.D. 2013. Quantum chemical studies of estrogenic compounds. In: Pietro Cozzini, G., Kellogg, G.E., editors. Computational Approaches to Nuclear Receptors. Cambridge, UK: The Royal Society of Chemistry. p. 110-116.

Technical Abstract: Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important class of nuclear receptors. Additionally, quantum chemical methods are used to develop descriptors for Quantitative structure–activity relationship (QSAR) screening of potential drug and food additives. In this review, we present a survey of applications for quantum mechanical methods to understand estrogens and their interactions with biomolecules and binding materials.

Last Modified: 10/31/2014
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