查询词典 binding energy

Except for this, the others such as ionic bridge (e. g. Me〓, I〓), appositional replacement and destroying the binding site etc. is involved in also. 5. The type of BSA intrinsic fluorescence being quenched is mainly static quenching, and the nonradiative energy transfer is attributed to BSA intrinsic fluorescence being quenched also.

各种类型的外加剂对中药小分子-蛋白质作用过程的影响方式各不相同，与BSA结合引致BSA分子构象改变是外加剂参与并影响中药小分子-BSA相互作用过程的共通机制；除此共通机制外，还可能存在离子架桥、同位取代以及对BSA分子上药物结合部位的破坏等作用形式。

In Chapter 3, we review the developments and applications of the approaches for predicting binding free energy.

结合自由能准确地表征了配体和受体的结合活性，因此是药物化学中最重要的概念之一。

The interactions of dsDNA and ssDNA with two osmium complexes have been studied by surface electrochemical methods based on DNA modified electrode. It is found that both osmium complexes bond DNA with electrostatic interaction. And some thermodynamics and kinetics constants, such as bindind constant , ratio of binding constants K〓/K〓, limiting ratio K〓°/K〓°at zero ionic strength (μ＝0), free energy ΔG〓, dissociation rate constant k and binding site size s have been obtained.

研究发现两种锇配合物都是通过静电作用与DNA结合，并计算得到联吡啶锇和二氯菲咯啉锇与dsDNA和ssDNA相互作用的结合常数、结合常数比K〓／K〓、μ＝0时极限结合常数比K〓°／K〓°、结合自由能ΔG〓、解离速度常数k和结合位点数s等多个热力学和动力学参数。

Simulation of Loop domain near active site was carried out with the PROLOOP programm. The initial model was energy-minimized by the 500 steps of steepest descents method and 500 steps of conjugate gradients . The Vanderwal contacts were eliminated, and the energy of the static electric interation and hydrogen binding were adjusted

优化工作用PROLOOP程序，将活性中心附近LOOP前后的有关残基构象进行最佳拟合，并采用GROMOS软件包中的能量优化程序，作500步最陡速降法及500步共扼梯度法进行优化，彻底消除范德华半径重叠，并进行原子间静电和氢键作用的优化调整，最终得到UK-B链最优结构。

The regulation of gene expression is to have relations to the assembly of the DNA binding proteins which bind to DNA to initiate the transcription. Some of these proteins have the ability to promote bending or looping of DNA. The FIS protein regulates gene expression in Escherichia coli by this property of bending DNA. There are many researches to discover the mechanism of FIS protein binds to DNA. However the experiment data only show the supposititious results and figure out the model of FIS-DNA complex structure. This research uses molecular dynamics simulation to compute the detail of the interaction between FIS and DNA. We observed FIS prominently affects the DNA bending by the type of local bending. Analyzing the DNA structure properties, roll and slide, also demonstrates the local bending type and region. The hydrogen bonds between FIS and DNA are analyzed to compare with the experiment data. Finally we compute the binding free energy between FIS and DNA to estimate the result of simulation and compare with the value of λ-repressor-DNA complex.

基因的表现与结合於DNA促使DNA转录作用起始的DNA结合蛋白组装有关，一些这类的蛋白质具有促使DNA扭曲或将DNA形成环状的能力，FIS蛋白质即是藉由扭曲DNA的特性调控大肠杆菌基因的表现，目前已有很多的研究发现FIS与DNA结合的机转，然而这些实验的数据仅能显示推测性的结果，进而利用这些结果推论出FIS与DNA聚合体结构的模型，本研究利用分子动态模拟的方式计算FIS与DNA交互作用的细节，我们观察到FIS主要影响DNA的扭曲方式为DNA区域扭曲的类型，并且分析DNA结构特性roll与slide也指出扭曲方式为区域扭曲与其扭曲的区域，我们也分析FIS与DNA之间的氢键，并且与实验的资料作比较，最后我们计算FIS与DNA之间的结合自由能评估模拟的结果，并且计算出的值和λ-repressor与DNA聚合体结构的实验值作比较。

The structure models of zirconium sulfate tetrahydrate and silica have been built. The binding morphology, charge distribution and energy change were also studied. It is deduced that the strong interactions between the active composition and support through hydrogen binding and dehydrate mode promise that zirconium sulfate tetrahydrate can disperse uniformly on the surface of support.

在对硅胶表面结构单元和四水硫酸锆单体空间模型结构参数进行优化的基础上，依据四水硫酸锆与硅胶载体表面的成键状态、电荷布居及能量变化，从理论上分析了四水硫酸锆与载体表面之间静电和脱水的相互作用的合理模型及硅胶负载型硫酸锆的结构稳定性，阐明了硫酸锆在载体表面的分散趋向于单分散的特征。

In the results of the optical properties, these molecular monomers have different HOMO and LUMO energy gap such that there are dual-emission and energy transfer mechanism in solution fluorescence spectrum. In the study of the electrochemical properties, various of triphenylamine derivaties have different oxygen binding site and they make elecropolymerization happen or not. In the applications of the hole-transport materials, the performance of compound 21 is better than other compounds. The electropolymerized-film may have residual cation molecules so they can increase the concentration of hole-transport. Due to this reason , compound 21 is suitable to become hole-transport materials.

在光学研究方面，由於目标化合物内单体的HOMO及LUMO能阶差异，使得在溶液萤光放射上有双发射及能量转移的情形发生；在电化学研究方面，不同的三苯胺衍生物由於氧基的位置不同，使得取代基在间位的化合物有不错的电聚合效果；而元件的应用上，具有咔唑基团的化合物21由於在形成电聚薄膜后，可能有残余的阳离子态化合物，使得电聚薄膜内的电洞数浓度较高，因此与其他元件相比之下，有较低的启动电压和不错的元件效率。

The binding energies assigned to each of these peaks is in accordance with the accepted value for these functionalities [18,28]. The O–C_O high energy binding peak may include anhydrides, esters, and carboxylic acid groups, if present. The C1s spectrum of the 40W films could be fitted with a minimum of 5 peaks according to the above notations, as shown in Fig.

装订 被指定给每一个这些峰巅的能源是符合那为这些功能性〔18，28 的一般承认的价值。O－C_O 高的能源装订山顶可能包括醋酐，酯，和含有羧基的酸聚集，如果呈现。40W 的 C1s 光谱电影可能根据配备有 5 的最小量峰巅到那在记号法上面，如图 3 A 所示。

Firstly, the principle and method of designing the combustion characteristics ofsmall grain-binding high-burning-rate propellant are analyzed and discussed, theburning behaviors and energy characteristic of the component content and binder andsmall grain propellant are respectively calculated by the estimating burning rateprocedure based on the chemical structure and characteristic of propellant, and theREALthermodynamics system software. The selection principle of component contentwhen designing the burning behavior and energy characteristic is analyzed.

首先，分析讨论了小球粘结高燃速推进剂燃烧性能设计原理及方法，采用基于推进剂化学结构与特征反应关系的燃速预估程序和REAL热力学系统软件分别计算了组分含量与黏结剂和小球药燃烧性能、能量性能的关系，分析了推进剂燃烧性能、能量性能设计时组分含量的选择原则。

In MM/PBSA calculations, we discussed the calculations of the energy terms contribution to binding free energy and proposed reasonable and practical treatment for the estimation of the entropic effect.

在基于MM／PBSA的自由能计算中，讨论了各能量项的计算，特别是对熵效应的有效计算提出了合理实用的处理方法。

The absorption and distribution of chromium were studied in ryeusing nutrient culture technique and pot experiment.

采用不同浓度K2CrO4(0，0.4，0.8和1.2 mmol/L)的Hoagland营养液处理黑麦幼苗，测定铬在黑麦体内的亚细胞分布、铬化学形态及不同部位的积累。

By analyzing theory foundation of mathematical morphology in the digital image processing, researching morphology arithmetic of the binary Image, discussing two basic forms for the least structure element: dilation and erosion.

通过分析数学形态学在图像中的理论基础，研究二值图像的形态分析算法，探讨最小结构元素的两种基本形态：膨胀和腐蚀；分析了数学形态学复杂算法的基本原理，把数学形态学的部分并行处理理念引入到家实际应用中。