基于数值原子轨道基组的第一性原理计算软件ABACUS

随着超级计算机硬件和数值算法迅速发展, 使得目前利用密度泛函理论研究上千个原子体系的电子能带和结构等性质变得可行. 数值原子轨道基组由于其基组较小和局域等特性, 可以很好地与电子结构计算中的线性标度算法等的新算法结合, 用来研究较大尺寸的物理体系. 本文详细介绍了一款中国科学技术大学量子信息重点 实验室自主开发的基于数值原子轨道基组的第一性原理计算软件 Atomic-orbital Based Ab-initio Computation at UStc. 大量的测试结果表明: 该软件具有很好的准确性和较高的并行效率, 可以用于包含1000个原子左右的系统的电子结构和原子结构的研究以及分子动力学模拟计算.     

Synchronization and Pattern Dynamics of Coupled Chaotic Maps on Complex Networks

The synchronization and pattern dynamics of coupled logistic maps on a certain type of complex network, constructed by adding random shortcuts to a regular ring, is investigated. For parameters where an isolated map is fully chaotic, the defect turbulence, which is dominant in the regular network, can be tamed into ordered periodic patterns or synchronized chaotic states when random shortcuts are added, and the patterns formed on the complex network can be grouped into two or three branches depending on the coupling strength.     

Structural statistical properties of knotted proteins

The composition and residue--residue interactions of knotted proteins, compared with those of other proteins, can provide considerable insight into the driver of the knots in proteins. In this paper, we calculate the probabilities of 20 amino acids in 273 knotted entries from the Protein Data Bank (PDB). The collection of 273 entries contains all knotted structures in the PDB, and it is not a subset. With an appropriate value of R_c, the numbers of all residue--residue contacts are counted in all 273 knotted structures. To make an accurate comparison, we count up to 9000 other entries from the PDB as well, and these entries spread over all sorts. In knotted structures, Leu occupies a maximal proportion of 9.62% among all 20 amino acids, and Leu, Phe, Trp, Gly, His, Gln, Asp, Lys and Pro may all play a more important role. Also, we analyse the effects of amino acid residues on the long-range contacts. We observe a larger average number of long-range contacts in the knotted structures than that in other ones, implying their important role in achieving the knots. Accordingly, the average number of short-range contacts becomes small when the structure becomes knotted because it depends mainly on the short-haul sequence of amino acids to form the short-range contact. In addition, the shape distribution of knotted proteins and the contrast with the other proteins are also presented. A comparison shows that the knots may make structures more globular because the average shape factor is 0.059 for the knotted proteins, which is only about 1/3 of the average shape factor for the other proteins.     

“三新”背景下高中数学大单元教学策略分析

<正>在新教材(人民教育出版社2019年国家教材委员会专家委员会审核通过)、新课程(《普通高中数学课程标准(2017年版2020年修订》)、新高考“三新”背景下,高中数学大单元整体教学与设计就显得更加突出与重要,为了有效地提高数学基础知识的理解与掌握,提升数学思维能力与数学学科核心素养,对教师的教学能力等方面也提出了更高的要求.1 建构学习内容体系,从知识视角梳理学习内容从高中数学课程内容分析的角度来说,以大单元知识为基础的教学内容剖析、教学知识联系等比以往以单一课时知识教学为基础的备课方案或教学设计显得更上一层楼,使得数学基础知识、基本技能和基本数学思想、基本活动经验“四基”的落实更加有效,更加直接．     

A steered molecular dynamics study on the elastic behaviour of knotted polymer chains

In this paper the influence of a knot on the structure of a polymethylene （PM） strand in the tensile process is investigated by using the steered molecular dynamics （SMD） method. The gradual increasing of end-to-end distance, R, results in a tighter knot and a more stretched contour. That the break in a knotted rope almost invariably occurs at a point just outside the ＇entrance＇ to the knot, which has been shown in a good many experiments, is further theoretically verified in this paper through the calculation of some structural and thermodynamic parameters. Moreover, it is found that the analyses on bond length, torsion angle and strain energy can facilitate to the study of the localization and the size of a knot in the tensile process. The symmetries of torsion angles, bond lengths and bond angles in the knot result in the whole symmetry of the knot in microstructure, thereby adapting itself to the strain applied. Additionally, the statistical property of the force-dependent average knot size illuminates in detail the change in size of a knot with force f, and therefore the minimum size of the knot in the restriction of the potentials considered in this work for a PM chain is deduced. At the same time, the difference in response to uniaxial strain, between a knotted PM strand and an unknotted one is also investigated. The force-extension profile is easily obtained from the simulation. As expected, for a given f, the knotted chain has an R significantly smaller than that of an unknotted polymer. However, the scaled difference becomes less pronounced for larger values of N, and the results for longer chains approach those of the unknotted chains.     

氨基酸锗类化合物对肿瘤放疗的增敏作用

研究了氨基酸锗类化合物对肿瘤放疗的增敏作用，其中９１３６对Ｈｅｌａ－Ｓ３细胞乏氧增敏比（ＳＥＲ）为１．５７，用７３９纯种小鼠实验，ＬＤ５０为２２９０ｍｇ／ｋｇ体重，以肿瘤生长延缓天数作为评价指标，肿瘤乏氧时，ＳＥＲ为１．４６；肿瘤有氧时，ＳＥＲ为１．６０。     

近红外与可见光双通道传感器信息融合的去雾技术

为了对雾霾天气下的图像进行去雾处理,多幅图像去雾算法是常用的方法之一。多幅图像去雾算法也有多种形式,部分算法面临硬件实现困难、获取途径受限或者可实施性弱等问题,而且多幅图像比对处理时常常涉及图像配准,造成算法的实时性差、计算复杂度高等问题。针对以上问题,提出的算法为多幅图像去雾提供了新的思路,基于双目传感器硬件架构能够同时捕获近红外和可见光图像,将近红外传感器图像作为新的数据源,近红外传感器能够在一定程度上穿透雾霾,在雾天捕获可见光传感器无法捕获的图像细节,而且硬件实现简单。可见光图像的颜色信息较丰富,近红外传感器图像对近处场景细节的描述能力较好,捕获的图像稍加校正就能实现完全配准,将近红外图像与可见光图像进行融合,在去雾的同时,可以将近红外传感器图像中的原始细节提取融合到彩色可见光传感器图像中,得到边缘、轮廓等细节信息更加丰富的去雾图像。基于上述思路,借助近红外传感器对边缘细节的描述能力和可见光传感器对颜色信息的反映能力,提出了一种基于近红外与可见光双通道传感器图像融合的去雾算法。首先,将彩色可见光图像转换到HIS彩色空间,分别得到亮度通道图像、色调通道图像和饱和度通道图像。先将其亮度通道图与近红外图像进行融合去雾处理。采用非下采样Shearlet变换（NSST）进行分解,对得到的高频系数进行双指数边缘平滑滤波器保边滤波处理,对低频系数进行反锐化掩蔽处理,通过融合规则和反向变换得到新的亮度通道图像。然后,在对可见光图像的色彩处理中,建立饱和度图的退化模型,采用暗原色原理对参数进行估计,得到估计的饱和度图。最后,将新的亮度通道图像,估计的饱和度图像和原色调图像反映射到RGB空间得到去雾图像。为了验证新算法的有效性,特选取四组雾天拍摄的真实近红外图像与可见光图像进行融合去雾处理,将融合结果与其他两种去雾方法对于彩色可见光图像的去雾效果进行比较。实验结果表明,该算法在提高图像的边缘对比度和视觉清晰度上有较好的效果。并提出将近红外传感器图像作为新的数据源,采用双通道图像融合方法进行去雾处理,为图像去雾提供的新的技术思路是可行的。该算法的优势在于：首先提出将图像融合方法与去雾算法相结合,得到了新的去雾算法的思路。将彩色可见光图像转换到HSI色彩空间,将其亮度通道图与近红外图像采用非下采样Shearlet变换方法进行融合处理,在去雾的同时,可以将近红外传感器图像中的原始细节提取融合到彩色可见光传感器图像中,使得去雾图像中的边缘、轮廓等细节信息更加丰富。其次,提出了在图像去雾算法中采用新的数据源--近红外传感器图像,从图像处理的角度,近红外传感器能够在一定程度上穿透雾霾,对于近处场景细节的描述能力较好,而且硬件实现简单,捕获的图像稍加校正就能实现完全配准,为后续的融合去雾算法带来了便利,为图像去雾提供了新的技术途径和路线。再次,采用的是多幅图像去雾算法,该算法基于双目传感器获取图像,可见光图像的颜色信息较丰富,近红外图像对于近处场景细节的描述能力较好,相对于单幅图像去雾算法,有更好的效果。最后,将可见光传感器图像映射到其他色彩空间,对于每个通道的图像根据其特征有针对性地进行处理。可见光图像的亮度通道图和近红外图像的处理采用了图像融合和增强处理,对于可见光图像饱和度通道的处理采用了图像复原算法,可以从整体上提升去雾效果,对细节特征有了进一步增强。该算法为图像去雾提供了新的技术途径和路线。     

9443对LA—795肺腺癌的放射增敏作用

为观察含锗药物９４４３的放射增敏作用，以小鼠实体肿瘤ＬＡ－７９５肺腺癌研究９４４３的放射增敏效果。采用肿瘤生长延缓法评价，测得平均放射增敏比为１．２，药物ＬＤ５０毒性为５００ｍｇ／ｋｇ体重。     

A steered molecular dynamics simulation on the elastic behavior of adsorbed star polymer chains

<正>Elastic behavior of 4-branched star polymer chain with different chain length N adsorbed on attractive surface is investigated using steered molecular dynamics(SMD) simulation method based on the united-atom(UA) model for branched alkanes.The simulation is realized by pulling up the chain via a linear spring with a constant velocity v = 0.005 nm/ps.At the beginning,the chain lies extensionally on adsorbed surface and suffers continuous deformations during the tensile process.Statistical parameters as mean-square radii of gyration S~2_(xy),S~2_z,shape factor δ,describing the conformational changes,sectional density den which gives the states of the chain,and average surface attractive energy U_a,average total energy U,average force f probed by the spring,which characterize the thermodynamic properties, are calculated in the stimulant process.Remarkably,distinguishing from the case in linear chains that there only exists one long plateau in the curve of f,the force plateau in our study for star chains is multiple,denoting different steps of desorption,and this agrees well with the experimental results in essence.We find during the tensile process,there are three characteristic distances Z_c,Z_t and Z_0 from the attractive surface,and these values vary with N.When Z=Z_c,the chain is stripped from the surface,but due to the form of wall-monomer interaction,the surface retains weak influence on the chain till Z = Z_c.From Z=Z_t,parameters U_a,U and f respectively reach a stable value,while the shape and the size of the chain still need adjustments after Z_t till Z_0 to reach their equilibrium states.Specifically,for short chain of N= 41,Z_t and Z_0 are incorporated.These results may help us to deepen the knowledge about the elastic behavior of adsorbed star polymer chains.     

茶条械有效成分的研究——Ⅱ.茶条槭乙素和丙素等九种成分的分离和鉴定

从茶条械时中继分得茶条械甲素之后,又分得两个新的具有抗菌活性的酚性成分——茶条械乙素和丙素.