分子力

Based on the fact that the stable tautomer of NTBC by calculation is different from that from X-ray experiment, the quantitative structure-activity relationship (Comparative Molecular Field Analysis, CoMFA and Comparative Molecular Similarity Index, CoMSIA) were studied on the five possible active tautomers in order to conjecture the structure of NTBC binding with HPPD.

基于理论计算得到的NTBC的稳定异构体结构与实验观测结构不一致的事实，利用比较分子力场和比较分子相似性指数的分析方法对NTBC可能存在的五种活性结构分别进行了三维构效分析，最终由CoMFA分析得到的最佳模型所对应的NTBC的活性结构与动力学实验推测的结合模式相吻合。

In this thesis, two classes nonquaternary Cholinesterase Reactivators (1,2,4-oxadiazole and a -ketothio Hydroximic Acids derivatives ) and some clinical therapy used reactivators added to almost 40 cases have been caculated by using Comparative Molecular Field Analysis,ab initio and molecular mechanism methods. The characteristics of the molecular orbitals and the quantitative structure-activity relationship have been investigated.

本文利用比较分子力场法，量子化学从头算法，分子力学及计算化学回归分析等方法，对1，2，4-oxadiazole类非季铵肟胆碱酯酶复能剂，α—酮硫代异羟肟酸酯复能剂及部分现临床使用的复能剂，近40个化合物进行了计算，分析和研究了其电子结构和几何结构特征，建立了定量构效关系方程，得到了以下一些有意义的结果。

Relations between optical properties,rheological properties of Soybean Protein Isolates/soybean 7 S globulin gels and solvent,bovine serum albumin,fatty acid salts concentrations have been studied thoroughly in this thesis.Mechanisms of molecular forces to soybean protein transparent gels are investigated.

通过对大豆分离蛋白/大豆7S球蛋白凝胶光学和流变学性质与溶剂、牛血清白蛋白、脂肪酸盐浓度关系的深入研究，探讨了分子力对大豆蛋白透明凝胶的作用机理。

ZINDO, a semi-empirical method of quantum chemistry implemented in programs Cerius2, was used to calculate and analyze the static conformation of models, formal charge of atoms, the bond length, HOMO and LUMO after running a preliminary minimization and other electronic properties also were studied.

用分子力场和分子动力学模拟方法得出最优构型太原理工大学硕士研究生学位论文及在此构型下的势能、键合作用和非键合作用能等能量参数，并进行了对比，发现在煤的大分子结构中起主要作用的是非键合作用的范德华和氢键作用能。

We describe the use of the CDB within CORAL and the fullscale performance tests on the COMPASS Computing Farm,The CDB has been interfaced to the SCADA PVSS slow control system.

选用对凝聚态的结构和性质描述更为准确的COMPASS分子力场模型。体系进行能量优化后得到的密度和玻璃化温度的计算值和实验值的对比表明模拟体系接近于真实体系。

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。