分子力

Using the combination of energies of the molecular Force Field and atom-bond Electronegalitivity equalization method, the expression of alkane molecular energy has been proposed.

将分子力场中的能量项加入到原子－键电负性均衡方法的能量表达式中，获得了计算烷烃分子能量的方法。

The quantitative relationship between the structure of artemisinin analogues and their antimalarial activity against W-2 was studied by Comparative Molecular Field Analysis.

采用比较分子力场分析法，将40个类青蒿素的抗疟活性作了定量构效关系的研究。

Using comparative molecular field analysis and comparative molecular similarity indices analysis, three dimensional structure-activity relationship (3D-QSAR) studies were carried out on a series of benzofuran N-myristoyl transferase inhibitors.

采用比较分子力场分析法和比较分子相似性指数分析法，系统地研究了40个苯并呋喃类N-肉蔻酰基转移酶抑制剂的三维定量构效关系。

AbstractUsing comparative molecular field analysis and comparative molecular similarity indices analysis, three dimensional structureactivity relationship(3D-QSAR) studies were carried out on a series of benzofuran N-myristoyl transferase inhibitors.

摘要采用比较分子力场分析法和比较分子相似性指数分析法，系统地研究了40个苯并呋喃类N-肉豆蔻酰基转移酶抑制剂的三维定量构效关系。

Assumes that molecules are rigid ball, intermolecular End X are all elastic collision, in addition to the instant of collision, the molecular force can be ignored, then the chemical pure gas, K = 4nd2πkT = 4d2pπ, where: k for XmSkTSm Boltzmann constant, m is molecular weight, d the molecular diameter, n the molecular number density, p the gas pressure, T is thermodynamic temperature.

假定分子是刚性球，分子间完X全是弹性碰撞，除了碰撞瞬间外，分子力可以忽略，那么在化学纯的气体中，K＝4nd2πkT＝4d2pπ，式中：k为XmSkTSm玻耳兹曼常量，m为分子质量，d为分子直径，n为分子数密度，p为气体压强，T为热力学温度。

So, in chapter 2 we discussed the basic principle of AFM based single molecule force spectroscopy, including the immobilization method of the samples to be investigated, the experimental control of single molecule detection and the standard for the distinguishment of single molecule detection.

因此，在论文的第二章专门讨论了基于AFM的单分子力谱仪的工作原理。

The comparison of CoMFA results with different lattice spacing and different atom probes was investigated.

用比较分子力场分析研究了拟除虫菊酯类农药的结构与急性毒性LD50的关系，考察了网格结构和探针原子对结果的影响。

Comparative molecular fields analysis has been applied to the studies of the correlation of the pyrethroid and their acute toxicity-LD50.The comparison of CoMFA results with different lattice spacing and different atom probes was investigated.

用比较分子力场分析研究了拟除虫菊酯类农药的结构与急性毒性LD50的关系，考察了网格结构和探针原子对结果的影响。

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。

Molecular force is to decide an important factor in the fundamental nature of matter.

分子力是决定物质基本性质的重要因素。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。