相互作用的

Many-body analysis was also carried out to obtain relaxation energy and many-body interaction energy (two, three, and four-body), and the most stable conformer has the basis set superposition error corrected interaction energy of －102.61 kJ/mol.

多体相互作用分析表明，最稳定的氢键结构经基组重叠误差校正后总相互作用能为-102.61 kJ/mol，驰豫能，两体与三体相互作用能对总相互作用能的贡献较大，四体相互作用能对总相互作用能有很小的贡献。

The total inter-action energy of the most stable conformer has the basis set superposition error corrected total interaction energy 99.53 kJ/mol, and many-body analysis shows that two-and three-body energies have significant contribution to the total interaction energy whereas the relaxation energies and four-body energies are small.

对8个稳定氢键结构进行多体相互作用分析表明，最稳定的氢键结构经基组重叠误差校正后总相互作用能为－99.53kJ/mol，两体与三体相互作用能对总相互作用能的贡献较大，驰豫能与四体相互作用能对总相互作用能有很小的贡献。

Covalent bond, ionic bond, metallic interaction and Van der Waals force. Different potentials can be constructed according to the different interactions. For different types of phenomena of some interaction, different potentials can also be constructed. So, a great variety of potentials can be found in literature.

可依据不同类型的相互作用如共价键、离子键、金属键和Van der Waals力等构建不同类型的原子间相互作用势，而且同一类型的相互作用也因所处理的性质或过程(如体积、表面、团簇、缺陷等)不同所采用的形式也不相同，这样就构建了大量的各种形式的原子间相互作用势。

The B3LYP/6-31G calculations on the four complexes show that the largest interaction energy is-13.98 kJmol^(-1) in the complex composed of HMX and hexaazacalix [3]-p-triarene [3]-2-amido-1, 3, 5-triazine. Results show that intermolecular interaction energies of azacalix [6] arenes with substituted groups are stronger than that without substituted groups, and intermolecular interaction energies of azacalix [6] arenes with amido groups are stronger than that with nitryl groups.

研究发现分子间相互作用能最大的复合物是六氮杂杯[3]-对－三芳烃[3]-2-氨基－1，3，5-三嗪与HMX所形成的复合物，最大相互作用能为－13.98 kJmol^(-1)；而且带有取代基的复合物的相互作用能大于没有带取代基的复合物，带有氨基取代基的复合物的相互作用能大于带有硝基取代基的复合物。

It is found that with the increase of solvent/polymer interaction parameterx_(23 or nonsolvent/polymer interaction parameterx_(13 the miscibility gap decreaseses.The effect of nonsolvent/solvent interaction parameterx_(12 on the binodal curve is relatively complicated.

2通过考察相互作用参数对三元体系相图的影响，发现随着溶剂/聚合物之间相互作用参数x_(23)或者非溶剂/聚合物之间相互作用参数x_(13)的增加，均相区减小。

From the calculations, it can be found that the van der Waals interactions, the hydrophobic interactions, as well as the H-bonding interactions are crucial for the ligand binding. The 4-phenylamino group can produce strong van der Waals adn hydrophobic interactions with the nonpolar side chains of the residues deep in the binding cleft. The R^1 and R^2 substituents on the bicyclic chromophore can also produce strong van der Waals and hydrophobic interactions with the residues located at the exterior part of the binding pocket. Moreover, the two N atoms of the quinazoline can form H-bonds with EGFR, which will produce significant contribution to biological activities. The calculated nonbonded interactions between anilinoquinazolines and EGFR, as well as the information obtained from the predicted complexes, can interpret the structure-activities of the inhibitors well, which can afford us important information for structure-based drug design.

从模拟结果得到的抑制剂和靶酶之间的相互作用模式表明范德华相互作用、疏水相互作用以及氢键相互作用对抑制剂的活性都有重要的影响，抑制剂的苯胺部分位于活性口袋的底部，能够与受体残基的非极性侧链产生很强的范德华和疏水相互作用，抑制剂双环上的取代基团也能和活性口袋外部的部分残基形成一定的范德华和疏水性相互作用，而抑制剂喹唑啉环上的氮原子能和周围的残基形成较强的氢键相互作用，对抑制剂的活性有较大的影响，计算得到抑制剂和靶酶之间的非键相互作用能以及抑制剂和靶酶之间的相互作用信息能够很好地解释抑制剂活性和结构的关系，为全新抑制剂的设计提供了重要的结构信息。

The interaction between anionic polyurethane tanning agent and collagen was studied in order to get the interaction mechanism and model.

研究了阴离子型聚氨酯鞣剂与明胶、皮胶原及浸酸皮间的相互作用，探讨了相互作用机理，提出了相关的相互作用模型。

The results indicated that both binary interactive parameters of water/isobutanol system from this work and the parameters of water/ethanol from literature can be used to precdict the liquid-liquid equilibria of water/ethanol/isobutanol. But the parameters of ethanol/isobutanol from the literature were not appropriate for the prediction. Furthermore, the model parameters from 30℃ can can be used to predict the liquid-liquid equilibria under 35 ℃. The model parameters of water/isobutanol are independent on the temperatures, so constant parameters irrelative to temperature can meet prediction accuracy. Othmer-Tobias/Bancroft equation was also used to fit the liquid-liquid data of water/ethanol/isobutanol system, but it didnt possess the performance of predicting the liquid-liquid equilibria.The partition coefficients of dipotassium glycyrrhizinat were determined in the liquid-liquid two-phase system of water/ethanol/isobutanol and corrected by experiential equation.

结果表明：由本文的二元液液相平衡实验数据关联得到的水+异丁醇体系的相互作用参数和文献上由二元气液相平衡数据关联得到的水+乙醇体系的相互作用参数都具有预测三元液液相平衡关系的能力，而文献上由二元气液相平衡数据关联得到的乙醇+异丁醇体系的相互作用参数不具有预测三元液液相平衡关系的能力；可以用从30℃三元液液相平衡数据关联回归得到的模型参数来预测35℃时的液液相平衡关系；水+异丁醇的相互作用参数与温度关系不是很密切，计算时取与温度无关的常数即能满足关联精度要求；Othmer-Tobias和Bancroft经验方程可用于水+乙醇+异丁醇两相体系的液液相平衡关系的关联计算，但这类经验方法并不具有预测能力。

First, the significant of co-factor InsP6 and center water in the mechanism of auxins are explored by docking; second, the experiments that compared with the docking rusults of two situations involving fully rigid and selective flexible of active residue of the receptor TIR1 illuminate that selective flexibility docking by AutoDock4 reports more rational results, so that, AutoDock4 dockings are implemented with TIR1-Auxins; third, AutoDock4 docking by TIR1-Auxins-Aux/IAA illuminates that auxin as a molecular glue enhances the interaction between TIR1 receptor and Aux/IAA substrate by the weak interactions, such as hydrogen bond and hydrophobic interaction, furthermore, the weak interactions between receptor protein and ligands greatly influence on auxin activity of auxin ligands.

首先， 通过分子对接计算研究辅酶InsP6以及中心水分子在生长素反应中的重要作用；其次，比较受体大分子完全刚性以及活性残基部分柔性的两种情况下的分子对接结果，说明AutoDock4实现了受体分子活性残基的部分柔性而使对接结果更加合理，进而使用AutoDock4方法对TIR1-Auxins体系进行对接计算；最后，对TIR1-Auxins-Aux/IAA体系进行分子对接计算，结果表明，生长素配体分子作为&分子胶水&直接与受体大分子TIR1以及底物多肽Aux/IAA形成强的弱相互作用，如氢键作用、疏水相互作用，促进了受体TIR1与Aux/IAA底物之间的结合，进而说明氢键作用和疏水相互作用等弱相互作用对于生长素分子的活性具有很大的影响。

ABSTRACT Rough sea surfaces are formed with the interaction, which is nonlinear, of seasurface wind and gravity and surface-tension of sea water. Also nonlinear is the interaction of sea surfaces with electromagnetic waves. So nonlinear theory and method should be employed in the study of EM scattering from rough sea surfaces.

粗糙海面是在海面风、海水的重力和海水表面的张力的相互作用下形成的，这种相互作用是非线性的；电磁波照射到海面后，电磁波与海面的相互作用也是非线性的；因此采用非线性的理论和方法研究电磁波与海面的相互作用更能反映其物理本质。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。