Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

Erkoc F; Yilmazer M; Erkoc S

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Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

机译：雌马酚分子的理论研究：半经验和密度泛函理论计算

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The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional. (C) 2004 Elsevier B.V. All rights reserved.

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |2005年第3期|共6页
作者
Erkoc F; Yilmazer M; Erkoc S;
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正文语种 eng
中图分类结构化学;
关键词
equal; antioxidant; estrogenic isoflavone; semi-empirical AMI method; ab initio DFT method; ESTROGEN-RECEPTOR-ALPHA; BREAST-CANCER; PHYTOESTROGENS; FLAVONOIDS; IDENTIFICATION; BIOAVAILABILITY; ISOFLAVONOIDS; EXCRETION; GENISTEIN; DAIDZEIN;

机译：相等;抗氧化剂;雌激素异黄酮;半经验AMI方法;从头算DFT方法;雌激素受体-α;乳癌;植物雌激素;黄酮;鉴定;生物利用度;异黄酮;排泄物;雌激素;

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机译：雌马酚分子的理论研究：半经验和密度泛函理论计算
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Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

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