Nonreactive atom/molecule-surface scattering within the finite basis wave packet method

A quantum wave packet code for studying nonreactive scattering of closed-shell atoms or diatomic molecules from a rigid surface is described. The time evolution relies on the Chebychev propagator. Up to 5 collider degrees of freedom, 3 in translation and 2 in rotation, are treated in a pseudospectral way with the momentum or finite basis representation as the primary space. Potential matrix elements are efficiently evaluated by means of sequential 1D transformations between momentum and coordinate spaces. Fast Fourier transforms are performed for the translational and azimuthal coordinates whereas a Gauss-Legendre transform is used for the polar coordinate. This pseudospectral strategy minimizes memory requirements because no off-diagonal Hamiltonian matrix elements need to be stored. In addition, a wide variety of physical systems can be studied since no particular functional form is imposed for the interaction potential.     

氟化活性炭纤维对极性分子的吸附

将活性炭纤维（ACF）与氟气反应制备出氟化活性炭纤维（FACF），根据将FACF与参照试样XPS的对比，碳原子是以sp^3杂化轨道同氟原子形成共健键。αs图分析氮吸附等温线的线果表明，ACF氟化后其比表面积和微孔容积都显著降低，微孔宽度基本不变，ACF的水吸附等温线呈V型，而FACF对水的吸附量极小；FACF的微孔表面具有完美的憎水性和高稳定性，乙醇和甲醇在ACF上的吸附等温线是Ⅰ型，在FACF上接近于Ⅰ型，但吸附量显著降低。     

钨青铜(TB)型晶体材料的分子设计及其新进展

在TB型晶体结构讨论的基础上，着重阐述分子设计的方法在TB型晶体材料研究中的具体运用，以及近年来所取得的新进展；指出了国内在TB型晶体材料研究方面与国外存在的差距和今后的努力方向。     

液晶分子附着能和盒间隙对响应时间的影响

通过理论分析和实验研究液晶分子附着能和液晶盒间隙对响应时间(τ0)的影响。用液晶盒有效间隙法和表面动力学方程法两种方法推出分析公式,由这两种方法推出的结果是一致的。实验数据与简化方程τ0-dx基本拟合(其中d是液晶盒的间隙,x是指数)。在两种极端的(极大或极小)附着能极限下,指数x分别接近2和1。这个结论有助于优化液晶显示器件的应用。     

IR spectroscopic study of Pt/Kl zeolites using adsorption of CO as a molecular probe

FTIR spectra of CO adsorbed on Pt/KL catalysts show that the relative band intensities and the total dispersion markedly depend on the catalyst preparation method (ion exchange, incipient wetness impregnation or co-impregnation with KCl). The CO stretching frequency of the dominant band for linear CO is shifted to higher wavenumbers, parallel with the proton concentration in the reduced catalyst, which is derived independently from the intensity of the IR bands of the OH groups. The results are in accordance with the model that electron-deficient platinum particles are platinum-proton adducts.On leave from: N.D. Zelinsky Institute of Organic Chemistry, Academy of Sciences, Moscow, USSR.     

一种基于协同作用网络的特征模块搜索算法

如何利用数据挖掘领域的特征选择技术,从高维复杂的组学数据中提取关键特征一直是研究重点。对此,针对组学数据特征间存在的复杂关联关系进行研究,提出了基于协同作用网络的特征模块搜索算法。该算法利用交互增益值构建协同作用网络,通过衡量候选节点与当前特征模块连接的紧密程度,同时结合节点自身分类性能实现模块搜索,确定重要特征。在十个数据集上对该算法的性能进行了测试分析,在分类准确率、灵敏度、特异性三项指标上该算法与对比算法相比均有优势,这表明其所确定的网络模块性能更优。     

Elucidation of the Clustered Nano-Architecture of Radiation-Induced DNA Damage Sites and Surrounding Chromatin in Cancer Cells: A Single Molecule Localization Microscopy Approach

In cancer therapy, the application of (fractionated) harsh radiation treatment is state of the art for many types of tumors. However, ionizing radiation is a “double-edged sword”—it can kill the tumor but can also promote the selection of radioresistant tumor cell clones or even initiate carcinogenesis in the normal irradiated tissue. Individualized radiotherapy would reduce these risks and boost the treatment, but its development requires a deep understanding of DNA damage and repair processes and the corresponding control mechanisms. DNA double strand breaks (DSBs) and their repair play a critical role in the cellular response to radiation. In previous years, it has become apparent that, beyond genetic and epigenetic determinants, the structural aspects of damaged chromatin (i.e., not only of DSBs themselves but also of the whole damage-surrounding chromatin domains) form another layer of complex DSB regulation. In the present article, we summarize the application of super-resolution single molecule localization microscopy (SMLM) for investigations of these structural aspects with emphasis on the relationship between the nano-architecture of radiation-induced repair foci (IRIFs), represented here by γH2AX foci, and their chromatin environment. Using irradiated HeLa cell cultures as an example, we show repair-dependent rearrangements of damaged chromatin and analyze the architecture of γH2AX repair clusters according to topological similarities. Although HeLa cells are known to have highly aberrant genomes, the topological similarity of γH2AX was high, indicating a functional, presumptively genome type-independent relevance of structural aspects in DSB repair. Remarkably, nano-scaled chromatin rearrangements during repair depended both on the chromatin domain type and the treatment. Based on these results, we demonstrate how the nano-architecture and topology of IRIFs and chromatin can be determined, point to the methodological relevance of SMLM, and discuss the consequences of the observed phenomena for the DSB repair network regulation or, for instance, radiation treatment outcomes.     

Supramolecular Nanofibers from Collagen-Mimetic Peptides Bearing Various Aromatic Groups at N-Termini via Hierarchical Self-Assembly

Self-assembly of artificial peptides has been widely studied for constructing nanostructured materials, with numerous potential applications in the nanobiotechnology field. Herein, we report the synthesis and hierarchical self-assembly of collagen-mimetic peptides (CMPs) bearing various aromatic groups at the N-termini, including 2-naphthyl, 1-naphtyl, anthracenyl, and pyrenyl groups, into nanofibers. The CMPs (R-(GPO)_n: n > 4) formed a triple helix structure in water at 4 °C, as confirmed via CD analyses, and their conformations were more stable with increasing hydrophobicity of the terminal aromatic group and peptide chain length. The resulting pre-organized triple helical CMPs showed diverse self-assembly into highly ordered nanofibers, reflecting their slight differences in hydrophobic/hydrophilic balance and configuration of aromatic templates. TEM analysis demonstrated that 2Np-CMP_n (n = 6 and 7) and Py-CMP₆ provided well-developed natural collagen-like nanofibers and An-CMP_n (n = 5–7) self-assembled into rod-like micelle fibers. On the other hand, 2Np-CMP₅ and 1Np-CMP₆ were unable to form nanofibers under the same conditions. Furthermore, the Py-CMP₆ nanofiber was found to encapsulate a guest hydrophobic molecule, Nile red, and exhibited unique emission behavior based on the specific nanostructure. In addition to the ability of CMPs to bind small molecules, their controlled self-assembly enables their versatile utilization in drug delivery and wavelength-conversion nanomaterials.