电荷分布

The molecular charge distribution of the reactivator is affect the reactivating efficacy directly. Moreover its association with hydroximic acid dissociation constant pAa closely, and it will have a great impact on reactivating ability indirectly.(3) There is likely to exist front molecular interaction between Cholinesterase Reactivators and OPC-inhibited AChE, the action sites mainly lie on the aromatic ring, the substitute R and the hydroixic acid group. They act on the aromatic residues of AChE by Π-Π conjugation .(4) The reached results by Comparative Molecular Field Analysis is useful to design new higher efficacy derivatives for 1, 2, 4-oxadiazole class nonquaternary Cholinesterase Reactivators.

2复能剂分子的电荷分布直接影响复活活性，同时对肟酸解离常数pKa具有重要影响，间接影响复活能力；(3)复能剂与磷酰化酶可能存在前线轨道作用，作用部位可能主要在芳香环及其取代基R和肟基上，与AchE的芳香族残基发生л-л电子作用；(4)通过比较分子力场法研究可以指导1，2，4-oxadiazole类非季铵肟胆碱酯酶重活化剂新化合物的合成，可能得到活性更高的复能剂。

The calculation of dipole moment by MEEM The dipole moment is a physical quantity, which can indicate the charge distribution of the molecule.

中文摘要：偶极矩是表示分子中电荷分布情况的物理量，可以由分子的对称性推测分子有无偶极矩，也可由分子有无偶极矩及偶极矩的大小了解分子结构的信息。

The calculation of dipole moment by MEEMThe dipole moment is a physical quantity, which can indicate the charge distribution of the molecule. The value of dipole moment can be conferred from the situation of the molecular symmetry, and vice versa.

偶极矩是表示分子中电荷分布情况的物理量，可以由分子的对称性推测分子有无偶极矩，也可由分子有无偶极矩及偶极矩的大小了解分子结构的信息。

The calculation of dipole moment by MEEM The dipole moment is a physical quantity, which can indicate the charge distribution of the molecule. The value of dipole moment can be conferred from the situation of the molecular symmetry, and vice versa.

偶极矩是表示分子中电荷分布情况的物理量，可以由分子的对称性推测分子有无偶极矩，也可由分子有无偶极矩及偶极矩的大小了解分子结构的信息。

It was found that the substituent leads to thestructural changes of quinone,and then results in the charge distribution and dipolemoment changes.

研究结果表明，取代基导致醌的结构发生扭曲，并由此导致了电荷分布和偶极矩的变化。

These have very specific shapes and charge distributions.

这些位点具有很特殊的形状和电荷分布。

The binding energy of reactants and products was determined by X-ray spectrography, the ground level charge distribution of products was caculated by density function theory of quantum chemistry.

采用X-射线光谱仪测定反应物及反应产物的结合能，用量子化学密度泛函理论计算各反应产物的基态电荷分布情况。

Kinds of Schiff base derivatives of 2-N-benzylidene Furanmethanamine have been designed. The Net Charges of main atoms, bond lengths, bond angles, dihedral angles, IR have been calculated by means of HyperChem6. 0 program. 36 kinds of Schiff base derivatives of benzylidene adenine have been designed. Also the net charges of main atoms, bond lengths, bond angles, dihedral angles, IR, the energy gap △E between HOMO and LUMO and the nonlinear second-order polarizability β have been calculated by means of HyperChem6. 0 program. The calculated results indicated that the nonlinear second-order polarizability β were up in accordance with the △E down.

设计了腺嘌呤缩苯甲醛36种衍生物，计算了这些分子的气相几何，腺嘌呤缩苯甲醛中各原子的电荷分布，最高占有轨道HOMO和最低未占有轨道LUMO的能量以及它们之间的能量差△E，同时还计算了这些分子的二阶非线性极化率β，我们发现腺嘌呤缩苯甲醛的二阶非线性光学系数与△E有近似一致的变化关系，随着△E的减小，二阶非线性光学系数有增大的趋势。

It was found that the heteropolar space charges in composites were more than those in pure LDPE; Field-induced-thermally-ionization appeared in microcomposite obviously.

本文采用电声脉冲法(Pulsed-electro-acoustic Method， PEA)研究了纯LDPE、不同浓度的Nano-SiOx/ LDPE和Micro-SiO2/ LDPE复合材料等在中等直流电场下(5-20kV/mm)的空间电荷分布。

It is such the exquisite coupling and the distribution change between each region during the binding and hydrolyzation that make it perform the high efficiency movement.

我们认为kinesin通过各部分巧妙的配合，利用ATP结合和水解的过程中电荷分布的变化，充分利用电势能做功从而实现其高效率的运动。

Objective To investigate the effects of interleukin-1 β converting enzyme gene on the biologic characteristics of ovarian cancer cells.

目的 探讨白细胞介素-1 β转换酶的表达，对卵巢癌细胞生物学特性的影响。

Campylobacter: This illness is the most commonly identified cause of diarrheal illness in the world.

弯曲：这种病是最常见的原因查明腹泻病，在世界上。