Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

Giricheva N. I.; Kurbatova M. S.; Tyunina E. Yu.; Badelin V. G.

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Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

机译：甘氨酸和半胱氨酸钠硫酸钠络合物钠分子结构的量子化学研究

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The quantum chemical modeling of sodium dodecylsulfate (DDSNa) complexes with glycine (Gly) and cysteine (Cys) is carried out at the DFT/B97D level using the Grimme hybrid exchange-correlation functional with a dispersion correction and the 6-311++G(2d,2p) basis set. The structure of the Gly and Cys molecular and zwitterionic forms is examined. The structures and the formation energies of DDSNaaEuro broken vertical bar Gly and DDSNaaEuro broken vertical bar Cys complexes are determined. The effect of the amino acid structural features on the stability of the complexes they form with DDSNa is analyzed. The NBO analysis of the electron density distribution in the DDSNa molecule is performed.

机译：在DFT/B97D水平上，使用带色散校正的Grimme混合交换相关泛函和6-311++G（2d，2p）基组，对十二烷基硫酸钠（DDSNa）与甘氨酸（Gly）和半胱氨酸（Cys）的配合物进行了量子化学建模。研究了甘氨酸和半胱氨酸分子和两性离子形式的结构。测定了DDSNaaEuro断裂垂直条Gly和DDSNaaEuro断裂垂直条Cys配合物的结构和形成能。分析了氨基酸结构特征对其与DDSNa形成的配合物稳定性的影响。对DDSNa分子中的电子密度分布进行了NBO分析。

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来源
《Journal of structural chemistry》 |2017年第8期|共7页
作者
Giricheva N. I.; Kurbatova M. S.; Tyunina E. Yu.; Badelin V. G.;
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作者单位

Ivanovo State Univ Ivanovo Russia;

Ivanovo State Univ Ivanovo Russia;

Russian Acad Sci Krestov Inst Solut Chem Ivanovo Russia;

Russian Acad Sci Krestov Inst Solut Chem Ivanovo Russia;

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正文语种 eng
中图分类结构化学;
关键词
amino acids; glycine; cysteine; sodium dodecylsulfate; complexes; quantum chemical calculations; DFT method; molecular structure; geometric characteristics;

机译：氨基酸;甘氨酸;半胱氨酸;十二烷基硫酸钠;复合体;量子化学计算;DFT方法;分子结构;几何特征;

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Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

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