Novel phototherapeutic agents： Investigation and progress of hypocrellin derivatives

Hypocrellins, as a kind of novel phototherapeutic agents, have several advantages over the clinically used hematoporphyrin derivatives, including high-excited triplet state yield, high phototoxicity, low dark toxicity, and rapid metabolism. However, they exhibit little absorption in the photodynamic window (600--900 nm) and are not water soluble, which limits their application in photodynamic therapy. Sulfonated and metal-ioned hypocrellins have been designed and synthesized to improve their water solubility.Unfortunately, the water-soluble derivatives obtained exhibit lower photodynamic activity than the parent hypocrellins.Thiolated and aminated hypocrellins have also been designed and synthesized to enlarge their photoresponse. Among them,the aminated hypocrellins possess the highest photodynamic activity. We recently have further designed and synthesized some amphiphilic aminated hypocrellin derivatives. Thus,not only the photoresponse but also the water solubility is enhanced. The experiments in vitro and in vivo on the derivatives are under way at present.     

结合低秩分解与多流融合的行为识别方法

运动信息对行为识别任务至关重要。现有方法仅利用了局部运动信息,忽略了全局运动信息的重要作用。为解决该问题,提出了一种基于低秩分解与多流融合的行为识别方法。通过3条支路分别提取视频的特征,第1条支路利用低秩分解提取全局运动信息;第2条支路提取视频的光流特征以得到局部运动信息;第3条支路利用原始视频作为输入,以保留完整的空域信息。将3条支路的预测结果进行后融合,得到最终的行为识别结果。通过多流融合,充分利用视频的多尺度时域运动信息和丰富的空域信息,提高现有模型的行为识别能力。实验结果表明,提出的方法优于现有模型的多流融合行为识别方法。     

取代环戊二烯锆、铪络合物光解活泼自由基的ESR研究

本文用自旋捕捉术技与ESR相结合的方法,研究取代环成二烯锆、铪络物(RC₅H₄)₂ZrCl₂(R=H,CH₃,C₃H₇,C₄H₉,C₅H₁₁,C₆H₁₁)及(RC₅H₄)₂HfCl₂(R=CH₃,C₂H₅,C₃H₇)光解的活泼自由基。结果表明,取代环成二烯锆、铪络合物与取代环戊二烯钛结合物光解机理相同,即光解初级过程是M-(RC₅H₄)(M=Ti,Zr,Hf)π键的均裂。其差别在于RCpMCl₂(M=Zr,Hf)可为PBN及ND捕获,并后者的加合物表现出氯核的分裂。     

质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

Molecular Dynamics Simulation of Temperature-dependent Flexibility of Thermophilic Xylose Isomerase

构建了嗜热栖热菌木糖异构酶与底物木糖的复合物模型,并运用NAMD2.5软件对其在300 和360 K下进行了10 ns的分子动力学模拟. 对该酶的回旋半径、亚基间相互作用及残基柔性进行了计算与统计分析,确定了该酶在360 K时柔性残基及区域. 研究发现与300 K相比,360 K时木糖异构酶中B-因子增幅较大的残基主要可分为两组：一组位于催化结构域,是由残基55～80组成的helex-loop-helix区域,另一组位于其亚基界面上. 研究表明高温下该酶催化结构域回旋半径增加,可能加速了活性中心的运动从而有利于D-木糖的异构化反应.在360 K时亚基界面上减少了8个氢键和5个离子对,这可能也是高温下其整体结构刚性下降并且活性升高的主要原因,该结果也对文献报道的该酶E372G突变体冷适应的实验现象进行了解释. 研究结果揭示了嗜热栖热菌木糖异构酶温度和结构柔性之间的关系.     

Eu~(3+)作探针研究铋铕共掺硼硅酸盐玻璃光学特性

利用高温烧结法制备了铕/铋铕共掺硼硅酸盐玻璃系列样品,测量了样品的激发光谱、发射光谱和声子边带谱,利用Eu3+离子作为探针进一步研究了敏化剂Bi3+的掺入对Eu3+发光的影响.结果表明:本文制作的玻璃样品的电子-声子耦合系数比以往报道过的硼铅等玻璃材料的值都要小,但在硼硅酸盐玻璃中掺入Bi3+会使Eu3+的无辐射跃迁概率增加;Bi3+对Eu3+有敏化作用,Bi3+的掺入使材料的共价性增强,对称性降低,这又使得Eu3+的发光整体变强.所以,在硼硅酸盐玻璃体系中,Eu3+发光的增强不仅仅是由于Bi3+对Eu3+的能量传递,而是以上各因素综合作用的结果.     

A generalized block-by-block method for the system of linear Volterra integral equations of the second kind

In this paper,we provide a generalized block-by-block method for constructing block-by-block systems to solve the system of linear Volterra integral equations of the second kind,and then deduce some of the special cases.Compared with the expansion method and He’s homotopy perturbation method,respectively,numerical examples are given to certify the effectiveness of the method.The results show that the block-by-block method is very effective,simple,and of high accuracy in solving the system of linear Volterra integral equations of the second kind.     

新医改下对药品价格的一点思考

目的:对药品价格调整中出现的问题进行探讨并提出建议。方法:分析廉价实用药品退市、部分药品改头换面高价上市等情况出现的原因。结论:进一步完善药品定价机制;加强医疗机构的公益补偿将有利于在新医改下药品价格回归的稳定、合理。