基本解释：构象重复单元
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Molecular Dynamics Simulation of Conformational Conversion Between Crystal Conformation and Active Conformation of Herbicidal Monosulfuron;单嘧磺隆晶体-活性构象转换的分子动力学模拟
Vibrational study of the chain conformations of n-Nonane;正壬烷构象的振动光谱研究
Effect of metal ions on activity and conformation of acid phosphatase from wheat germ;几种金属离子对麦芽酸性磷酸酶活性及构象的影响
In this paper, using ABEEMσπ model we calculated the hydrogen-bond energies of different cis-hydroxyl acrylic acid conformers, explained and predicted their stabilities based on the corresponding relationships between the effects of hydrogen-bonding and the molecular stabilities.本文利用该模型计算了顺式丙烯酸不同构象的氢键值。
Vibrational assignments were made for the three most abundant conformers of 3 ethylpentane with the aid of normal coordinate calculations.通过正交坐标计算与红外和拉曼光谱的对比分析 ,确定 3 乙基戊烷分子可以很多种空间构象存在 ,其中存在量最大的是 3种空间构象 :Cs,C1,C3 ,并通过分子力学和量子力学半经验方法的计算 ,得到这 3种稳定构象的相对能
The geometry optimized results indicate that CH_3ONO has two equilibrium conformers and CH_3NO_2 has one minimum structure.结构优化结果表明,CH3ONO有两种稳定的构象cis和trans,CH3NO2有一种稳定的结构。
The conformers and the vibrational spectroscopy of fenofibrate have been investigated by using density functional theory at B3LYP/6-31G~* level.采用密度泛函B3LYP方法在6-31G~*水平上对降血酯(yào)物非诺贝特的构象和振动光谱进行了研究,得到了非诺贝特分子的平衡结构参数,并同文献中报道的非诺贝特晶体结构进行了比较。
Asymmetric SynthesisⅩ Ⅵ. Study on the Relationship Between the Stereocontrolled Reaction and Structure of (+)-Camphor Imine——The Calculation on Rotational Energy and the Configuration Analysis of (+)—Camphor Benzylimine;不对称合成 ⅩⅥ.(十)-樟脑亚胺的立体控制反应和樟脑结构的研究——(十)-樟脑缩苄胺转动势能计算和构象分析
The molecular structure, configuration and the environmental effect on the fluorescence emission of organic compounds are tremendous important.有机化合物的结构、构象和环境效应对发光化合物的荧光发射具有重要的影响。
D NMR techniques were used to investigate the stereo configuration and conformation of the hydroxyl mesocyclic diamines and their derivatives in aqueous solution.利用二维核磁共振技术对一类新的含羟基中环二胺及其衍生物在水溶液中的构型和构象进行了较为详尽的研究。
Quick predicting of the conformation stability of alanine-α-pentapeptide;定义了丙氨酸-α-多肽中的特殊氢原子,对构象中与特殊氢原子有关的主要非键作用进行分析,提出使用与特殊氢原子有关的主要非键作用预测多肽构象稳定性,并将之称为特殊氢方法。
The mechanism of bipyridine conformational isomerization was studied and the geometric parameters of transition states were located by B3LYP/6-311G~(**).之后采用B3LYP/6-311G**方法对处于势能面上的能量极小构象异构体进行全自由度几何优化和频率分析,并且寻找构象异构化过渡态。
