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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers.
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Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers.

机译：NQR参数与脂肪族氨基酸及其二聚体残基大小之间的相关性。

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摘要

Nuclear quadrupole coupling constants (NQCC), chi, and asymmetry parameters, eta, of 2D, 14N and 17O nuclei have been calculated for aliphatic amino acids and their dimers using MP2/6-311++G** method to shed some light on the differences between the structural parameters in the aliphatic amino acids and their dimers. For this purpose, electric field gradient (EFG) at the sites of quadrupolar nuclei have been calculated and evaluated for each compound. A correlation is observed between the calculated NQCC parameters and the conformational structures of the compounds, showing that extraction of structural data from the NQR spectra might be promising. Our results showed that 17O NQCC of terminal carboxylic acid and 14N NQCC of the terminal amino groups are, respectively, the least and the most sensitive parameters to the variation of the size of the residue. It is found also that conformation of R (i.e. values of the dihedral angles) plays a very effective role in the determination of the values of the calculated NQCC parameters. Sensitivity of the NQR parameters to the changes in the conformational structure is significantly greater (nearly 20-fold) than that to the changes in the other structural parameters such as bond lengths.
机译：使用MP2 / 6-311 ++ G **方法为脂肪族氨基酸及其二聚体计算了2D，14N和17O核的四极核耦合常数（NQCC），chi和不对称参数eta。脂肪族氨基酸及其二聚体的结构参数之间的差异。为此目的，已经对每种化合物的四极核位点处的电场梯度（EFG）进行了计算和评估。在计算的NQCC参数和化合物的构象结构之间观察到相关性，表明从NQR光谱中提取结构数据可能很有希望。我们的结果表明，末端羧酸的17O NQCC和末端氨基的14N NQCC分别是对残基大小变化最不敏感的参数。还发现R的构型（即二面角的值）在确定计算的NQCC参数的值中起非常有效的作用。 NQR参数对构象结构变化的敏感性比对其他结构参数（如键长）的变化显着更大（近20倍）。

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