Ten-Dimensional Quantum Dynamics Study of H+CH3D→H2+CH2D Reaction

The mode selectivity of the H+CH3D→H2+CH2D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reac-tion dynam...     

A Triphenylamine‐Based Conjugated Polymer with Donor‐π‐Acceptor Architecture as Organic Sensitizer for Dye‐Sensitized Solar Cells

A conjugated polymer containing an electron donating backbone (triphenylamine) and an electron accepting side chain (cyanoacetic acid) with conjugated thiophene units as the linkers has been synthesized. Dye‐sensitized solar cells (DSSCs) are fabricated utilizing this material as the dye sensitizer, resulting a typical power conversion efficiency of 3.39% under AM 1.5 G illumination, which represents the highest efficiency for polymer dye‐sensitized DSSCs reported so far. The results show the good promise of conjugated polymers as sensitizers for DSSC applications.

     

基于动力学视角的经济时间序列分析

基于1978~2014年中国教育发展水平、就业人数与实际资本存量的数据,应用动力学原理建立模型,讨论了模型均衡解的稳定性,同时分析了该经济系统受到外部扰动时的动力学行为.研究结果表明,外部扰动产生的系统混沌效应会影响经济系统的正常运行,从而管理者有必要对经济系统提出有效的应对策略.因此,基于动力学原理,本文为时间序列动力学特征的微观刻画提供了一个视角.     

模型分子筛对水分子的吸附

用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质.通过模拟计算确定了两个低能吸附位点及相应的吸附热,结果与实验值非常接近.同时,从两个不同低能吸附位点可以看出,大笼内的吸附流动性比β笼内的流动性好,即对水分子的吸附有较宽的区域.     

Computational insights into the selectivity mechanism of APP-IP over matrix metalloproteinases

In this work, selectivity mechanism of APP-IP inhibitor (β-amyloid precursor protein-derived inhibitory peptide) over matrix metalloproteinases (MMPs including MMP-2, MMP-7, MMP-9 and MMP-14) was investigated by molecular modeling methods. Among MMPs, MMP-2 is the most favorable one for APP-IP interacting based on our calculations. The predicted binding affinities can give a good explanation of the activity difference of inhibitor APP-IP. In Comparison with MMP-2/APP-IP complex, the side chain of Tyr214^MMP-7 makes the binding pocket so shallow that the whole side chain of Tyr3^APP-IP can not be fully embraced, thus unfavorable for the N-terminal of APP-IP binding to MMP-7. The poor selectivity of APP-IP toward MMP-9 is mainly related with the decrease of interaction between the APP-IP C-terminal and MMP-9 due to the bulky side chains of Pro193 and Gln199, which is in agreement with experiment. The mutations at residues P193A and Q199G of MMP-9 alternate the binding pattern of the C-terminal of APP-IP by forming two new hydrogen bonds and hydrophobic interactions with MMP-9. The mutants favor the binding affinity of MMP-9 largely. For MMP-14/APP-IP, the large steric effect of Phe204^MMP-14 and the weak contributions of the polar residues Asn231^MMP-14 and Thr190^MMP-14 could explain why MMP-14 is non-selective for APP-IP interacting. Here, the molecular modeling methods were successfully employed to explore the selective inhibitor of MMPs, and our work gives valuable information for future rational design of selective peptide inhibitors toward individual MMP.     

弹光调制非等相位干涉信号的快速光谱反演算法

在弹光调制傅里叶变换光谱仪(PEM-FTS)中,由于调制光程差的非线性,不能直接采用快速傅里叶变换(FFT)进行反演光谱,且直接计算开销过大。首先在Matlab软件中用非均匀快速傅里叶变换算法(NUFFT)对PEM非等相位干涉信号进行了软件仿真,其次设计了以TMS320C6713高性能浮点数字信号处理器(DSP)芯片为核心的光谱信息处理系统,实现了硬件上的光谱实时处理。研究表明,算法对光谱反演具有速度快、精度高等优点,1024点光谱反演的速度较直接运算的速度提高20多倍,反演精度可达0.78%。     

Studies of chirality effect of 4-(phenylamino)-pyrrolo[2,1-f][1,2,4]triazine on p38α by molecular dynamics simulations and free energy calculations

4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazines have been discovered as inhibitors of p38α. Experimental assays have proven that the configuration of α-Me-benzyl connected with amide at C6 is essential for the binding affinity. The S-configured inhibitor (11j) displays 80 times more potency than the R-configured one (11k). Here we investigated the mechanism how different configurations influence the binding affinity using molecular dynamics simulations, free energy calculations and free energy decomposition analysis. We found that the van der Waals interactions play the most important role in differentiating the activities between 11j and 11k with p38α. The difference of the van der Waals interactions is primarily determined by two residues, LEU108 and LEU167. Consequently stabilization of pyrrolo[2,1-f][1,2,4]triazine ring is important for the activities of inhibitors. Meanwhile we observed that the different configuration of the α-Me-benzyl group leads to the difference of binding between 11j and 11k. In conclusion, our work shows that it is feasible to analyze the chirality effect of inhibitors with different configurations by molecular dynamics simulations and free energy calculations, and provides useful information for drug design.     

智能响应型超浸润材料

近年来,超浸润材料由于自身所具备的各种新颖及优异的性能受到越来越多的关注,在实际生活和工业生产领域中都发挥着举足轻重的作用。但是随着制备技术的不断进步和研究的逐渐深入,现有的单一型的超浸润材料已经不能满足现实生活的各项需求。在此基础上,可响应于外部刺激的超浸润材料,即智能响应型超浸润材料应运而生。本文首先介绍了固体表面润湿性的基础理论,然后根据外部刺激的不同,综述了温度响应型、光响应型、pH响应型和电势响应型等智能响应型超浸润材料的研究与进展,以及从微纳米尺度上揭示表面粗糙度对于达到超浸润转换的重要性,并且对各自的润湿性转换机理与性能进行了总结归纳。最后指出了智能响应型材料存在的问题,并对未来的主要研究方向进行展望。