查询词典 conformers

From the PESes, a total of fourteen glycine conformers, including a new conformer, were found.

从势能面上，取得了总共14个苷氨酸构象异构体，其中包括取得一个新的苷氨酸构象异构体。

The results indicate that there are 8 stable conformers for D4G in gas phase. The conformer d4g-2 is the most stable form of all conformations in gas phase.

结果表明，孤立的D4G分子在气相中存在8种稳定构象，其中构象d4g-2是所有构象中最稳定的，气相中D4G主要以d4g-2存在。

Molecular conformation calculations were made for two possible conformers(eclipsed and staggered with respect to the methyl group)of the compound Calculated results show that:the stable conformer of pyruvic acid is the eclipsed one;The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the normal vibrational modes.

结果表明：在丙酮酸分子的两种构象中，重叠式比较稳定*B3LYP计算得到的构型参数与实验结果比较一致；在振动频率的计算中，BLYP未标度力场所计算的非CH3伸缩振动基频预测值和实验值的平均绝对偏差为10.4cm-1；而HF标度力场的平均绝对偏差为17.9cm-1。

In this dissertation, systematic and extensive conformational search has been performed for asparagine and aspartic acid in gas phase and solution and the properties of the stable conformers are studied using DFT based first-principles calculation. The concerned properties include geometry structure, IR spectra, conformer distributions, intramolecular interactions, ionization energies and electron affinities, protonation and deprotonation processes.

在本论文中，我们对天冬酰胺和天冬氨酸在气相和溶液中的稳定构型进行了系统而全面的寻找，并研究了其稳定构型的几何结构、红外光谱、构型分布、分子内相互作用、电离能、电子亲合能、质子化和去质子化过程等相关性质。

Applying the method to other dipeptides carefully examined by others shows that the new approach is not only more efficient but also more reliable by providing the most complete ensembles of dipeptide conformers and much improved agreements between the theoretical and experimental infrared spectra.

对该方法在他人研究过的二肽体系上所进行的全面测试证明此方法不仅更高效，而且提供了更为完整的稳定构型集合从而使得理论和实验红外光谱的一致性大大增强。

In the case of ethane, then , there exist three conformational isomers or conformers, which are degenerate because they are congruent , have the same energy, and are, in all respects, indistinguishable.

在乙烷的话，那么，我们有三种异构体或构构，这是堕落，因为他们是一致的，具有相同的能量，并在所有方面，没有什么区别。

Furthermore, the NBO calculation implies that relative stabilities of all 15 conformers can be attributed to the steric and hyperconjugation effects.

而且， NBO的立体和超共轭分析表明立体交换排斥能和超共轭作用对这些分子的相对稳定性起了重要作用。

In this paper, high-level quantum chemistry calculation methods are used to theoretically investigate basic configuration, conformers, torsion potential energy surface and internal rotation transition state of oxalic acid and oxalyl halides.

第三章采用量子化学的MP2、B3LYP、HF计算方法在6-311++G~水平上，对草酸可能存在的十三种构型进行完全放开的全几何优化及振动频率分析，得到八种稳定构型和五种内转动过渡态构型。

We through search the stable zwitterionic conformers in solution using Self-Consistent Reaction Field Model. We study the properties of aspartic acid such as ionization energies, electron affinities and IR spectra and compare with the results in gas phase.

我们使用自洽反应场模型对天冬氨酸水溶液中的双电性构型进行了系统的寻找，研究了水溶液中天冬氨酸构型的电离能、电子亲合能以及红外光谱等性质，并与气相中的结果进行了对比。

The values obtained in this paper are helpful for deeply understanding the structure and stability of theα- andβ-peptide conformers.

本文的计算结果对深入研究α-和β-多肽构象的空间结构和稳定性有重要参考价值。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。