10瓦级双包层光纤激光器

考虑到所用大功率激光二极管的光谱特性，对光纤激光器的基本法布里-珀罗腔型稍加改变，研制出激光二极管抽运的10w级双包层光纤激光器，获得最高功率为11．8w、波长1100mm的单模激光输出。     

甲基环戊二烯基希土二氯化物Cp′LnCl2·3THF(Ln=Sm-Er,Y)的合成和表征

本文通过无水三氯化希土与等摩尔的甲基环戊二烯基钠(Cp′Na)在四氢呋喃(THF)中反应，合成了八个新的中性甲基环戊二烯基希土二氯化合物Cp′LnCl₂·3THF［Ln=Sm(1), Eu(2), Gd(3), Tb(4), Dy(5), Ho(6), Er(7), Y(8)］，并研究了茂环上甲基取代基对一茂二氯希土配合物分子结构及稳定性的影响。元素分析、红外光谱和质谱鉴定结果表明这八个化合物都是溶剂化的单体结构，其中配合物7的结构还用单晶X射线分析确证。     

阵列式压电振子超声复合喷丸强化*

为了进一步改善超声喷丸强化质量,提升工件表面残余应力和显微硬度的均匀性,对压电振子阵列型超声喷丸强化加工系统进行了改进,提出了在强化加工过程中辅助工件往复运动的方法。对改进后的压电振子阵列型超声喷丸强化加工原理进行了阐述,分析了激振片的振动特性并进行了结构尺寸优化,应用Abaqus对工件往复运动下超声喷丸强化过程进行了仿真研究,分析了在不同的工件往复运动频率下,工件表面残余应力分布情况。实验测试了在不同喷丸强化时间及工件往复运动频率下超声喷丸强化加工质量,探究了喷丸时间和工件往复运动频率对工件表面显微硬度的影响。结果表明：在压电振子阵列型超声喷丸强化过程中辅助工件往返运动,可以有效提高工件表面残余应力和显微硬度分布的均匀性,工件表面强化质量得到提升。     

Quantitative Proteomic Analysis of Optimal Cutting Temperature (OCT) Embedded Core-Needle Biopsy of Lung Cancer

With recent advances in understanding the genomic underpinnings and oncogenic drivers of pathogenesis in different subtypes, it is increasingly clear that proper pretreatment diagnostics are essential for the choice of appropriate treatment options for non-small cell lung cancer (NSCLC). Tumor tissue preservation in optimal cutting temperature (OCT) compound is commonly used in the surgical suite. However, proteins recovered from OCT-embedded specimens pose a challenge for LC-MS/MS experiments, due to the large amounts of polymers present in OCT. Here we present a simple workflow for whole proteome analysis of OCT-embedded NSCLC tissue samples, which involves a simple trichloroacetic acid precipitation step. Comparisons of protein recovery between frozen versus OCT-embedded tissue showed excellent consistency with more than 9200 proteins identified. Using an isobaric labeling strategy, we quantified more than 5400 proteins in tumor versus normal OCT-embedded core needle biopsy samples. Gene ontology analysis indicated that a number of proliferative as well as squamous cell carcinoma (SqCC) marker proteins were overexpressed in the tumor, consistent with the patient’s pathology based diagnosis of “poorly differentiated SqCC”. Among the most downregulated proteins in the tumor sample, we noted a number of proteins with potential immunomodulatory functions. Finally, interrogation of the aberrantly expressed proteins using a candidate approach and cross-referencing with publicly available databases led to the identification of potential druggable targets in DNA replication and DNA damage repair pathways. We conclude that our approach allows LC-MS/MS proteomic analyses on OCT-embedded lung cancer specimens, opening the way to bring powerful proteomics into the clinic.

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Evaluation of the angular spectrum approach for simulations of near-field pressures

The implementation of the angular spectrum approach based on the two-dimensional fast Fourier transform is evaluated for near-field pressure simulations of square ultrasound transducers, where the three-dimensional pressure field is calculated from the normal velocity distribution on the transducer surface. The pressure field is propagated in the spatial frequency domain with the spatial propagator or the spectral propagator. The spatial propagator yields accurate results in the central portion of the computational grid while significant errors are produced near the edge due to the finite extent of the window applied to the spatial propagator. Likewise, the spectral propagator is inherently undersampled in the spatial frequency domain, and this causes high frequency errors in the computed pressure field. This aliasing problem is alleviated with angular restriction. The results show that, in nonattenuating media, the spatial propagator achieves smaller errors than the spectral propagator after the region of interest is truncated to exclude the windowing error. For pressure calculations in attenuating media or with apodized pistons as sources, the spatial and spectral propagator achieve similar accuracies. In all simulations, the angular spectrum calculations with the spatial propagator take more time than calculations with the spectral propagator.     

电场下离子型聚合物复合囊泡结构变化的分子动力学模拟

利用粗粒化分子动力学模拟研究了电场作用下离子型聚合物复合囊泡形变与破裂的过程.定量分析了囊泡破裂过程中的结构变化,包括囊泡的形变程度、破裂速度、组分分布以及破裂后的结构.研究表明,电场强度较弱时,囊泡表面所吸附的聚电解质首先脱落,囊泡由球形结构转变为椭球结构.随着电场强度增大,离聚物的离子侧基发生重新排布,囊泡表面电荷的有序结构被破坏,导致囊泡的结构无法维持而破裂,囊泡塌缩,分裂形成离聚物团簇,并进一步破裂为小尺寸的离聚物聚集体,均匀分散于溶液中.本文利用分子动力学模拟明确了电场中离子型高分子复合囊泡破裂过程的分子机理,为药物释放技术的优化及发展提供了理论支持.     

Theoretical Investigation of the Mechanism of Rh(III)-catalyzed Annulation of 2-Biphenylboronic Acid with Activated Alkene

The mechanism is investigated for Cp^tBuRh(OH)₂-catalyzed annulation of 2-biphenylboronic acid with three activated alkenes using M06-2X functional. The reaction comprises transmetalation via two steps and following C-H activation producing reactive Rh-biphenyl complex with two Rh—C σ bonds. After the coordination/insertion of alkenes, respective fused or bridged cyclic products are yielded depending on different alkenes accompanied by the release of Cp^tBuRh. The promotion of Cp^tBuRh(OH)₂ lies in the barrier decrease of transmetalation and C-H activation ready for coordination/insertion ensuring the smooth progress of common rate-limiting reductive elimination. The stereoselective transfer and ring rotation are specific for benzoquinone and cyclopropenone. The role of Rh(III) catalyst and release of Rh(I) is supported by Multiwfn analysis on frontier molecular orbital(FMO) of specific transiton states(TSs) and Mayer bond order(MBO) value of vital bonding, breaking.     

Indole methylation protects diketopiperazine configuration in the maremycin biosynthetic pathway

The maremycin biosynthetic gene cluster has been identified in Streptomyces sp. B9173. Comparative metabolic profiling with knockout mutant strains led to the identification of new products correlated to the maremycin biosynthesis, in particular the “demethyl”-maremycins with an unexpected D-tryptophan unit. A biosynthetic pathway for the maremycins is proposed and plausible reasoning for tryptophan epimerization in the demethylmaremycin biosynthesis is also provided.     

前胡内酯肟酯衍生物的合成及其抑制乙酰胆碱酯酶活性评价

本文以香豆素类化合物前胡内酯为先导化合物,设计合成了12个前胡内酯肟酯衍生物,所有目标化合物经熔点、~1H NMR和MS进行结构确证。体外抑制乙酰胆碱酯酶(AChE)活性评价结果表明,在1μmol/mL浓度下,目标化合物4a和4k对AChE具有较强的抑制活性,其抑制率分别达到58.05%和66.27%。初步构效关系研究表明,引入吲哚环能提高前胡内酯对AChE的抑制活性。通过分子对接方法考察了化合物4k与AChE结合的模式,发现目标化合物可以和AChE的催化活性中心部位结合。