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TOPOLOGICAL INDICES – WHY AND HOW 拓扑指数-为什么和如何
I. Gutman
By means of presently available high-level computational methods, based on quantum theory, it is possible to determine (predict) the main structural, electronic, energetic, geometric, and thermodynamic properties of a particular chemical species (usually a molecule), as well as the ways in which it changes in chemical reactions. When one needs to estimate such properties of thousands or millions of chemical species, such high-level calculations are no more feasible. Then simpler, but less accurate, approaches are necessary. One such approach utilized so-called “topological indices”. According to IUPAC ‘s definition [Pure Appl. Chem. 69 (1997) 1137]: A topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In the first part of the lecture, we show that „numerical values“are associated with many other complex phenomena, encountered in various areas of human activity, implying that „topological indices“ are used far beyond chemistry. Next, we discuss the number of possible chemical compounds. Simple calculation shows that the number of possible compounds zillion times exceeds the number of those that have been experimentally characterized. Even worse, in the entire Universe, there is not enough matter to make at least a single molecule of each possible compound. In the second part of the lecture, a few most popular topological indices will be presented, as well as the way in which these can be (and are being) applied in treating real-world problems.
通过目前可用的基于量子理论的高级计算方法,有可能确定(预测)特定化学物质(通常是分子)的主要结构、电子、能量、几何和热力学性质,以及它在化学反应中变化的方式。当人们需要估计成千上万种化学物质的性质时,这种高级计算就不再可行了。那么就需要更简单但不那么精确的方法。其中一种方法利用了所谓的“拓扑指数”。根据IUPAC的定义[纯苹果。[化学]. 69(1997)1137]:拓扑指数是指化学结构与各种物理性质、化学反应性或生物活性之间的关联,与化学构成相关的数值。在讲座的第一部分,我们展示了“数值”与人类活动的各个领域中遇到的许多其他复杂现象有关,这意味着“拓扑指数”的应用远远超出了化学。接下来,我们讨论可能的化合物的数目。简单的计算表明,可能的化合物的数量超过那些已经被实验表征的数量的亿万倍。更糟糕的是,在整个宇宙中,没有足够的物质来制造每种可能化合物的至少一个分子。在讲座的第二部分,我们将介绍一些最流行的拓扑指标,以及它们在处理现实问题中的应用方法。
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引用次数: 0
CYCLOOXYGENASE-2 AS „IN SILICO“ TARGET OF PHENOLIC HYDRAZONE- TYPE DERIVATIVES 环氧合酶-2作为酚醛腙类衍生物的“硅”靶
Jovica Branković, V. Milovanović, V. Petrović
In the present work, a series of phenolic hydrazone analogs were investigated in silico for their potential inhibitory activity toward COX-2. These examinations were based on the capability of hydrazone-based compounds to interact with numerous enzymes, as well as on their versatile biological features and therapeutical applications. COX-2 was selected due to its involvement in the inflammation and carcinogenesis processes. Regarding this, COX-2 represents a valid target for the development of compounds that could block the formation of harmful inflammation mediators.
在本工作中,研究了一系列酚类腙类似物对COX-2的潜在抑制活性。这些检测是基于腙基化合物与多种酶相互作用的能力,以及它们的多种生物学特性和治疗应用。COX-2被选中是因为它参与炎症和癌变过程。关于这一点,COX-2代表了开发能够阻断有害炎症介质形成的化合物的有效靶标。
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引用次数: 0
IMPACT ANALYSIS AND PREDICTION OF THE TOTAL NUMBER OF BACTERIA IN DIFFERENT RESERVOIRS USING SELAR INFORMATION SYSTEM 利用系统对不同储层细菌总数的影响分析与预测
I. Radojević, A. Ostojić, N. Stefanović
This study was performed using the SeLaR information system (IS). SeLaR IS combines relevant data on reservoirs in Serbia and enables advanced methods of analysis, such as statistical analysis and data mining. For the data analysis, three accumulations with different morphometric properties, trophic status, and dominant community of microorganisms were selected: Gruža, Grošnica, and Bovan. The material in this research is data sets that include standard routine and broader scientific hydrobiological tests of freshwater from certain periods. The data include physicochemical, biochemical, microbiological, and other biological parameters. The analysis aimed to determine the relationship between the entities, to discover unknown relations, the regularity in the dynamics of the specific characteristics, and for predictions. Classification, analysis of influential parameters, and scenario analysis were used for this analysis. The results indicate a clear classification of the values of the total number of bacteria. The obtained models have a small number of influential parameters (one to four) with a large relative impact for each class separately. Influence parameters are different for distinct accumulations. For prediction of the total number of bacteria selected tools did not provide satisfactory results for all three reservoirs.
本研究使用SeLaR信息系统(IS)进行。SeLaR IS结合了塞尔维亚油藏的相关数据,采用了统计分析和数据挖掘等先进的分析方法。为了进行数据分析,我们选择了三个具有不同形态特征、营养状况和优势微生物群落的群落:Gruža、Grošnica和Bovan。本研究的材料是数据集,包括某些时期淡水的标准常规和更广泛的科学水文生物学测试。数据包括物理化学、生物化学、微生物学和其他生物学参数。分析的目的是确定实体之间的关系,发现未知的关系,特定特征的动态规律,并进行预测。采用分类、影响参数分析、情景分析等方法进行分析。结果表明细菌总数的值有明确的分类。所获得的模型具有少量有影响的参数(1到4个),对每个类别分别具有较大的相对影响。不同累积的影响参数是不同的。对于细菌总数的预测,所选择的工具对所有三个储层都不能提供令人满意的结果。
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引用次数: 0
THE INFLUENCE OF ZNO NANOPARTICLES ON THE PROPERTIES OF HYPERBRANCHED ALKYD RESINS BASED ON CASTOR OIL 氧化锌纳米颗粒对蓖麻油基超支化醇酸树脂性能的影响
Sonja Stojanov, I. Bobinac, M. Jovičić, Olga M. Govedarica, J. Pavličević, Julijana Blagojević, Dragan D. Govedarica
Hyperbranched alkyds based on trimethylolpropane, dimethylol propionic acid and castor oil were synthesized. The process implied preparing the three samples with ZnO nanoparticles in an amount of 0, 1, and 3 wt%. Commercial melamine resin was used as a crosslinking agent. Curing was carried out firstly in a drying oven at the 120 °C for half an hour, and afterward for seven days at room temperature. Thermal properties, physico-mechanical characteristics, and chemical resistance of cured coated were determined. An increasing amount of the ZnO nanoparticles in hyperbranched alkyd resins leads to the improvement of the properties of the cured coating. Based on the results, it was concluded that the hyperbranched alkyds with ZnO nanoparticles could be employed as binders in environment-friendly coatings due to lower viscosity (less content of organic solvent) compared to conventional alkyd resins.
以三甲基丙烷、二甲基丙酸和蓖麻油为原料合成了超支化醇酸酯。该工艺意味着制备三种样品的ZnO纳米颗粒的量分别为0、1和3 wt%。采用商用三聚氰胺树脂作为交联剂。首先在120°C的烘箱中进行半小时的固化,然后在室温下进行七天的固化。测定了固化涂层的热性能、物理力学性能和耐化学性。在超支化醇酸树脂中加入更多的ZnO纳米粒子可以改善固化涂层的性能。结果表明,与传统醇酸树脂相比,ZnO纳米颗粒超支化醇酸树脂具有较低的粘度(有机溶剂含量较少),可作为环保涂料的粘结剂。
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引用次数: 0
HOW TO COMPOSE A RESEARCH ARTICLE THAT EDITOR WILL ACCEPT AND READERS WILL CITE 如何写一篇让编辑接受、让读者引用的研究文章
Nenad Kostić
Good scientific study must at the same time be original, correct, and significant. Such studies enhance the reputation of their coauthors and deserve to be published in good journals. Any two of the three requirements are easily achieved, but such studies would be unworthy of publication and would harm the reputation of its coauthors. After you and coworkers completed and skeptically verified a substantial study corresponding to a full article in a selective journal, continue expanding the study through additional research until you have enough material for two full articles. If the results and discussion of the two phases of the project agree with each other, then you should decide whether to submit them for publication separately or together, as one bigger article. Domestic academic customs notwithstanding, publishing fuller articles benefits science, the authors, and the readers alike. Inexperienced researchers struggle when writing manuscripts for publication because they deal with substance and form simultaneously. In this conference presentation I will explain an effective, much- tested method of separating the two aspects of writing. In short: completely outline the scientific content of the manuscript – procedures, results, discussion – before you begin composing sentences and grouping them into paragraphs. Figuratively speaking about making an imaginary animal, complete the skeleton and attach all muscles to it before you begin stretching the skin, which you will later decorate with fur and cover patches. Gradually develop the scientific content in outlines consisting of keywords and phrases, not sentences. Keep arranging and rearranging phrases and minimal summaries of results and their interpretations. Use signs such as ?? and !? for brevity. Acknowledge any gaps in evidence and weakness in your arguments, but emphasize findings that support your conclusion. Keep thinking of science, not of language. Connect assumptions and facts in cause-and-effect arguments leading to conclusions. At each stage of developing and expanding the outline double or triple the number of words or of lines. When the final, large outline is complete, take your mind away from the science and keep it on the language. Make paragraph the unit of presentation and reasoning; develop one theme or idea per paragraph. Make transitions between sentences within a paragraph and between paragraphs. Write clearly and concisely, omitting needless words. Put the drafts aside for a while between successive rounds of revising and editing so that you can see the text with fresh eyes each time. Follow the instructions of the journal to which you will submit the manuscript. If you write in a foreign language that you have not mastered, let a colleague who has mastered it review and edit your manuscript. Include as coauthors all those who have made major contributions to the study: ideas, important results, interpretation of important results, discussion, conclusions. Every coauth
好的科学研究必须同时具有原创性、正确性和意义。这样的研究提高了合著者的声誉,值得在好的期刊上发表。这三个要求中的任何两个都很容易达到,但这样的研究不值得发表,而且会损害其合著者的声誉。在你和同事完成并怀疑地验证了一项实质性的研究之后,通过额外的研究继续扩展研究,直到你有足够的材料来发表两篇完整的文章。如果项目的两个阶段的结果和讨论一致,那么您应该决定是单独提交还是作为一篇更大的文章一起提交。尽管有国内学术惯例,发表更完整的文章对科学、作者和读者都有好处。缺乏经验的研究人员在写稿件发表时很挣扎,因为他们同时处理内容和形式。在这次会议演讲中,我将解释一种有效的,久经考验的方法来区分写作的两个方面。简而言之:在你开始组成句子并将它们分组成段落之前,完整地勾勒出手稿的科学内容——过程、结果、讨论。比方说,制作一个想象中的动物,在你开始拉伸皮肤之前,完成骨架并将所有肌肉连接到它,然后你将用毛皮和覆盖补丁装饰皮肤。逐渐将科学内容发展为由关键词和短语组成的大纲,而不是句子。不断地整理和重新整理短语和结果的最小摘要及其解释。使用诸如??和! ?简洁。承认证据的不足和论点的弱点,但强调支持你结论的发现。思考科学,而不是语言。在因果论证中把假设和事实联系起来,得出结论。在发展和扩展大纲的每个阶段,字数或字数都要增加一倍或三倍。当最终的大大纲完成后,把你的注意力从科学上转移到语言上。使段落成为陈述和推理的单位;每段要形成一个主题或观点。在段落内的句子之间和段落之间进行过渡。写作清晰简洁,删去不必要的词。在连续几轮的修改和编辑之间,把草稿放在一边一段时间,这样你每次都能以新的眼光看待文本。按照你要投稿的期刊的说明去做。如果你用一门你还没有掌握的外语写作,让一位掌握了这门语言的同事来审阅和编辑你的手稿。包括所有对研究做出重大贡献的人:观点、重要结果、对重要结果的解释、讨论、结论。每个共同作者都必须能够为研究或研究的大部分内容辩护,或者在与专家的讨论中辩护。排除任何和所有不符合上述描述的人。排除一个真正的共同作者和包括一个无偿的共同作者都是不道德的行为,这扭曲了记录和专业传记。把你手稿的匿名审稿人视为有益的盟友,而不是对手。如果它们是混合的或消极的,把它们放在一边,直到你最初的反应消退。接受审稿人的评价和编辑的决定。如果有必要,进行额外的工作,重新考虑你的推理和讨论,并改进你的手稿。避免与审稿人争论,除非审稿明显错误。在这种情况下,向匿名同事和编辑解释错误。在这次会议的演讲中,我将用我在美国大学38年的经历,以及作为作者、合著者、审稿人和编辑顾问的经历来说明其中的一些建议。
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引用次数: 0
DISTRIBUTION OF ENDEMIC SPECIES „CERNOSVITOVIA DUDICHI“ IN SERBIA 塞尔维亚特有种“切诺斯维托维亚”的分布
Tanja B. Trakić, M. Stojanović, Filip Popović, S. Radosavljević, J. Sekulić
The genus Cernosvitovia consists of nine species in the whole world. Out of the nine species, eight species are with primary distribution in the eastern part of the Balkan Peninsula (except Cernosvitovia schweigeri). In the Lumbricidae fauna of Serbia, seven species from this genus have been registered. Among them, 6 taxa are endemic. The aim of this paper is to present new data of the endemic species Cernosvitovia dudichi Zicsi & Šapkarev, 1982, based on the current taxonomic status of species, literature data, and our unpublished data. In this paper, we have summarized the knowledge on the geographic distribution, biology, and habitat C. dudichi in Serbia. Our recent investigations have revealed new records for C. dudichi in Central Serbia. After 30 years, this species was found in another place in this area, in Goč Mt. New locality suggests that C. dudichi possess a wider range than it was previously thought.
世界上有9个种。9种中有8种主要分布于巴尔干半岛东部(除schweigeri外)。在塞尔维亚的蚓科动物群中,已记录到该属的7种。其中特有种6个。本文根据目前的物种分类现状、文献资料和我们未发表的资料,提出了特有种Cernosvitovia dudichi Zicsi & Šapkarev, 1982的新资料。本文综述了在塞尔维亚的地理分布、生物学和生境方面的研究进展。我们最近的调查在塞尔维亚中部发现了杜迪奇弧菌的新记录。30年后,这个物种在该地区的另一个地方被发现,在gonik山。新的地点表明,C. dudichi拥有比以前认为的更广泛的分布范围。
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引用次数: 0
THE INFLUENCE OF DIFFERENT NANOFILLERS ON THERMAL PROPERTIES OF ENVIRONMENTALLY FRIENDLY POLYURETHANE HYBRID MATERIALS 不同纳米填料对环保聚氨酯杂化材料热性能的影响
Jelena Lubura, O. Bera, M. Jovičić, Bojana Ikonić, P. Kojić, Dragan D. Govedarica, J. Pavličević
In the past decade, the extensive research is focused to the structuring of novel thermoplastic segmented polycarbonate-based polyurethanes (PC-PUs) with a high range of potential application, due to their good biostability, biocompatibility, mechanical and thermal resistance, melt-processability and rubber like characteristics at the service temperature. In this work, a series of advanced polyurethane hybrid systems were prepared following one-step procedure and by varying the content (0, 1, 2, 5 or 10 wt%) of alumina, titania and zinc-oxide nanoparticles. The influence of filler type (Al2O3, TiO2 or ZnO) and its content on thermal properties of obtained nanocomposites (glass transition temperature and melting of hard domains) were studied by differential scanning calorimetry. The obtained DSC results revealed that that the obtained elastomeric materials are very promising for their potential use in the condition of high service temperatures.
在过去的十年中,由于其良好的生物稳定性、生物相容性、机械和热阻性、熔融加工性以及在使用温度下的橡胶特性,新型热塑性分段聚碳酸酯基聚氨酯(pc - pu)的结构得到了广泛的研究。在这项工作中,通过改变氧化铝、二氧化钛和氧化锌纳米颗粒的含量(0、1、2、5或10 wt%),一步制备了一系列先进的聚氨酯混合体系。采用差示扫描量热法研究了填料类型(Al2O3、TiO2或ZnO)及其含量对纳米复合材料的热性能(玻璃化转变温度和硬畴熔化)的影响。DSC结果表明,所制备的弹性体材料在高温工况下具有良好的应用前景。
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引用次数: 0
BLOOD FLOW IN CORONARY ARTERY BIFURCATION CALCULATED BY TURBULENT FINITE ELEMENT MODEL 用湍流有限元模型计算冠状动脉分岔血流
A. Nikolic, M. Topalovic, M. Blagojevic, V. Simić
Simulation of blood flow in this paper is analyzed using two-equation turbulent finite element model that can calculate values in the viscous sublayer. Implicit integration of the equations is used for determining the fluid velocity, fluid pressure, turbulence, kinetic energy, and dissipation of turbulent kinetic energy. These values are calculated in the finite element nodes for each step of incremental- iterative procedure. Developed turbulent finite element model, with the customized generation of finite element meshes, is used for calculating complex blood flow problems. Analysis of results showed that a cardiologist can use proposed tools and methods for investigating the hemodynamic conditions inside bifurcation of arteries.
本文采用可计算粘性亚层数值的双方程湍流有限元模型对血流进行了模拟分析。对方程进行隐式积分,确定流体速度、流体压力、湍流、动能和湍流动能耗散。这些值是在增量迭代法每一步的有限元节点中计算出来的。建立了紊流有限元模型,定制生成有限元网格,用于复杂血流问题的计算。分析结果表明,心脏病专家可以使用提出的工具和方法来调查动脉分叉内的血流动力学状况。
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引用次数: 0
DEVELOPMENT OF ELECTROSPUN POLY(VINYLPYRROLIDONE) (PVP) NANOFIBER MATS LOADED BY CALENDULA OFFICINALIS EXTRACT AND COENZYME Q10 金盏花提取物和辅酶q10负载聚乙烯吡咯烷酮(pvp)纳米纤维垫的研制
Sanja Rackov, A. Nešić, M. Vraneš, B. Pilić
Electrospun systems can be applied to various areas, particularly in biomedicine for skin treatment. The fabricated nanofibers represent an interconnected three-dimensional network with a high surface area to volume ratio providing structural and morphological similarities with the extracellular matrix. Hence, facilitate the removal of exudates, promote gaseous exchange, conform to the contour of the treated area and in the case of drug-loaded nanofibers resulting in improved bioavailability. Polyvinylpyrrolidone was selected as a polymer carrier due to its biocompatible, hydrophilic nature with good chemical and mechanical properties, approved by the U.S. FDA (Food and Drug Administration) as a safe polymer for biomedical and food applications. Calendula officinalis or Marigold extract is one of the oldest medical plants with numerous proven pharmacological effects including anti-inflammatory, antibacterial/antifungal and wound healing activity related to the components of the flowers such as sesquiterpenes, saponins, triterpenes, flavonoids. Coenzyme Q10 (CoQ10, Ubiquinone) is a naturally occurring oil-soluble antioxidant and anti-inflammatory agent that supports collagen production, mostly popularized as an anti-aging ingredient in skincare products for topical use. Novel Marigold extract and CoQ10–loaded polyvinylpyrrolidone nanofibers intended for skin treatment and wound therapy were developed using the electrospinning technique. The presence of functional groups on the nanofibrous surfaces was confirmed by FTIR analysis, the SEM images show the average size of the obtained nanomats and the thermal properties were investigated via DSC analysis.
静电纺系统可以应用于各个领域,特别是在皮肤治疗的生物医学中。所制备的纳米纤维呈现出相互连接的三维网络,具有高表面积体积比,与细胞外基质具有结构和形态上的相似性。因此,有利于去除渗出物,促进气体交换,符合处理区域的轮廓,并且在载药纳米纤维的情况下,导致生物利用度的提高。选择聚乙烯吡咯烷酮作为聚合物载体,是因为它具有生物相容性、亲水性和良好的化学和机械性能,被美国FDA(食品和药物管理局)批准为生物医学和食品应用的安全聚合物。金盏菊或万寿菊提取物是最古老的药用植物之一,具有许多已证实的药理作用,包括抗炎、抗菌/抗真菌和伤口愈合活性,这些作用与花的成分有关,如倍半萜、皂苷、三萜、黄酮类化合物。辅酶Q10(辅酶Q10,泛醌)是一种天然存在的油溶性抗氧化剂和抗炎剂,支持胶原蛋白的产生,主要作为局部使用的护肤产品中的抗衰老成分而普及。利用静电纺丝技术制备了新型万金菊提取物和载辅酶q10的聚乙烯吡咯烷酮纳米纤维,用于皮肤和伤口治疗。FTIR分析证实了纳米纤维表面存在官能团,SEM图像显示了纳米纤维的平均尺寸,DSC分析了纳米纤维的热性能。
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引用次数: 0
THE DAMPENING OF LIPID DROPLET OSCILLATORY MOVEMENT IN NITROGEN STARVED FILAMENTOUS FUNGI BY A LOW DOSE OF MITOCHONDRIAL RESPIRATION INHIBITOR 低剂量线粒体呼吸抑制剂对氮饥饿丝状真菌脂滴振荡运动的抑制作用
Tanja Pajić, M. Živić, M. Rabasović, A. Krmpot, N. Todorović
Lipid droplets (LDs) are small mobile organelles conserved in all eukaryotic cells. We wanted to test if the LD movement can be muffled by an incomplete inhibition of mitochondrial respiration, induced by treating hyphae of filamentous fungus Phycomyces blakesleeanus with 0.5 mM sodium azide. Nitrogen starved hyphae were used, in order to obtain LDs in larger sizes and numbers. The data obtained unequivocally showed: 1. Sodium azide treatment dramatically reduces the LD velocity and the distances LDs travel; 2. LDs in both controls and in azide-treated hyphae oscillate in a small confined space instead of travelling through the cell; 3. Azide-treated LDs oscillate less frequently and in smaller confinement than controls.
脂滴(LDs)是一种在真核细胞中保守存在的小的可移动细胞器。我们想测试用0.5 mM叠氮化钠处理丝状真菌黑藻(Phycomyces blakesleeanus)菌丝诱导的线粒体呼吸不完全抑制是否能抑制LD运动。为了获得更大尺寸和数量的ld,采用了缺氮菌丝。获得的数据明确表明:1。叠氮化钠处理显著降低了LD的速度和传播距离;2. 在对照组和叠氮化物处理的菌丝中,ld在一个小的密闭空间内振荡,而不是穿过细胞;3.叠氮化物处理的lcd振荡频率较低,限制范围也较小。
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引用次数: 0
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