有机磷农药气相色谱保留值与其化学结构关系的研究

对23种有机磷农药的气相色谱相对保留值与其化学结构的关系进行了探讨.参照图论法对分子中各种基团进行了分类.采用多元线性拟合法,求出了农药分子中各种基团的个数与其气相色谱保留值关系的回归方程,能得到方程的预测值与实验测定的色谱相对保留值一致的结果.     

锂离子交换ZSM-5型分子筛中水分子吸附特性的分子模拟

用巨正则系综Monte Carlo(grand canonical assemblage Monte Carlo,GCMC)模拟方法计算了水在HZSM-5型分子筛中的吸附热,计算结果与文献报道的实验结果吻合得较好.模拟了水在经锂离子(Li )交换后的ZSM-5型分子筛上的吸附等温线.在此基础上,进一步预测了水在不同硅铝摩尔(下同)比的LinZSM-5型分子筛中的吸附性质.计算结果显示:分子筛骨架上的硅铝比显著影响水的吸附量和等温吸附曲线,随着硅铝比的减小,分子筛中的自由体积减小,对水的吸附量增加.水分子的主要吸附位置是在Li 和铝原子的周围,LinZSM-5型分子筛中存在着1个主要的吸附位点.Li 等金属阳离子的交换能有效降低水的吸附热.在吸附量相同的条件下,水的吸附热随着硅铝比的升高而降低.     

硅橡胶泡沫材料的热氧老化机理研究

采用加速老化试验方法对硅橡胶泡沫材料的热氧老化性能进行了研究,获得了不同老化温度及老化时间对硅橡胶泡沫材料压缩永久变形及压缩位移—载荷曲线的影响规律。从理论上分析了硅橡胶主链结构在热氧老化过程中的变化,并结合硅橡胶泡沫材料的微观泡孔结构变化,提出了硅橡胶泡沫材料的热氧老化机理。     

反相气相色谱法测定小分子溶剂在聚乙烯粒子中的无限稀释扩散系数

基于经典线性非平衡色谱过程的矩分析理论,用反相气相色谱法测定了323.15～358.15 K温度范围内二氯甲烷、三氯甲烷、四氯甲烷3种不同相对分子量的同系物小分子及正己烷在聚乙烯粒子中的无限稀释扩散系数。采用聚合物粒子直接填充的色谱柱,考察了温度、同系物小分子分子量及聚乙烯结晶度对扩散系数的影响。实验结果表明,对同一种小分子溶剂/聚乙烯体系,扩散系数均随温度升高而增大。不同相对分子量的同系物小分子在同一种聚乙烯中扩散系数随分子量增加而减小,聚乙烯结晶度增加也会导致扩散系数减小。采用文献中所报道的Krevelen扩散系数预测模型的计算值与实验测量值较为吻合,表明本文所采用的以聚合物粒子直接填充色谱柱的反相气相色谱扩散分析具有一定的可靠性。     

Discovery of SARS-CoV-2 3CLPro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein–Ligand Interactions

As the etiological agent for the coronavirus disease 2019, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) challenges the ongoing efforts of vaccine development and drug design. Due to the accumulating cases of breakthrough infections, there are urgent needs for broad-spectrum antiviral medicines. Here, we designed and examined five new tetrapeptidomimetic anti-SARS-CoV-2 inhibitors targeting the 3C-Like protease (3CL^Pro), which is highly conserved among coronaviruses and essential for viral replications. We significantly improved the efficacy of a ketoamide lead compound based on high-resolution co-crystal structures, all-atom simulations, and binding energy calculations. The inhibitors successfully engaged the catalytic dyad histidine residue (H41) of 3CLPro as designed, and they exhibited nanomolar inhibitory capacity as well as mitigated the viral loads of SARS-CoV-2 in cellular assays. As a widely applicable design principle, our results revealed that the potencies of 3CL^Pro-specific drug candidates were determined by the interplay between 3CL^Pro H41 residue and the peptidomimetic inhibitors.     

抗血管生成药物的研究进展与临床应用

血管生成(angiogenesis)在恶性肿瘤和视网膜病变等疾病过程中发挥着重要作用.随着血管新生的调节机制逐渐被揭示,抗血管生成药物的研发也取得新的突破,目前成功获批上市的抗血管生成靶向药物已达十余种,主要包括小分子多靶点血管靶向药物、大分子单靶点血管靶向药物、内源性泛靶点血管靶向药物3类.本文对抗血管生成策略的理论...     

预制乌鳢鱼片的微波熟化工艺

该实验以预制乌鳢背部肌肉为研究对象,分析其在160、320、480、640和800 W的微波功率加热处理下温度分布、熟化度、感官评分、质构及水分子分布的变化,优化预制鱼片的微波熟化工艺参数。结果表明,微波功率为160、320、480、640和800 W下鱼肉在70～80℃之间鱼肉已完全熟化,通过熟化度、感官评价确定不同微波功率由低到高相应的最佳熟化时间分别在8、6、4、3和2 min,其对应最小剪切力为67.85、51.9、63.70、71.39、66.44 g。随着样品表面温度不断升高,肌肉蛋白变性,肌肉对水的束缚能力下降,自由水比例不断升高,鱼肉的剪切力整体呈先上升后下降的趋势。综合熟化度、感官评分、质构分析和水分子分布的结果,640 W处理3 min,鱼肉完全熟化,剪切力最高,其鱼肉嫩度最受欢迎,感官评分最佳,为预制乌鳢鱼片最适微波熟化参数。     

Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules

In this study, novel experimental total electron detachment cross sections for O₂⁻ collisions with benzene molecules are reported for the impact energy range (10–1000 eV), as measured with a transmission beam apparatus. By analysing the positively charged species produced during the collision events, relative total ionisation cross sections were derived in the incident energy range of 160–900 eV. Relative partial ionisation cross sections for fragments with m/z ≤ 78 u were also given in this energy range. We also confirmed that heavier compounds (m/z > 78 u) formed for impact energies between 550 and 800 eV. In order to further our knowledge about the collision dynamics governing the fragmentation of such heavier molecular compounds, we performed molecular dynamics calculations within the framework of the Density Functional Theory (DFT). These results demonstrated that the fragmentation of these heavier compounds strongly supports the experimental evidence of m/z = 39–42, 50, 60 (u) cations formation, which contributed to the broad local maximum in the total ionisation observed from 550 to 800 eV. This work reveals the reactivity induced by molecular anions colliding with hydrocarbons at high energies, processes that can take place in the interstellar medium under various local conditions.     

基于Web的分子结构可视化系统的Java解决方案

针对医药、化学分子结构可视化研究、计算机辅助教学的需求,研究了利用Java技术开发基于Web的分子结构可视化系统的解决方案。论文介绍了系统的功能模块构成、系统的三层体系结构,并着重介绍了实现系统的关键技术,主要包括分子结构模型库设计与实现、平面模型显示及检索模块的设计与实现、真实感分子图形显示等。所开发的B／S结构的可视化系统,使得本地和远程用户可以在客户端对二维和三维分子结构进行检索和编辑,对具有数据库写权限的用户,还可以将新的分子结构添加入库。在该系统中,用户只能与中间层服务器通信,中间层服务器负责将各种请求转发给后台服务器,数据库对用户不可见,从而确保了数据安全性。本文所述系统的开发对于医药、化工方面的信息化和计算机辅助教学具有积极的意义,对类似信息系统的开发也有借鉴作用。