Mixed symbolic–numerical computations with general DAEs II: An applications case study

A variety of theorems and properties of nonlinear DAEs were discussed in part I. This paper illustrates many of these ideas within the context of analyzing a specific nonlinear system that exhibits a variety of interesting features. This revised version was published online in June 2006 with corrections to the Cover Date.     

Comparison of Methods for the Computation of Multivariate t Probabilities

This article compares methods for the numerical computation of multivariate t probabilities for hyper-rectangular integration regions. Methods based on acceptance-rejection, spherical-radial transformations, and separation-of-variables transformations are considered. Tests using randomly chosen problems show that the most efficient numerical methods use a transformation developed by Genz for multivariate normal probabilities. These methods allow moderately accurate multivariate t probabilities to be quickly computed for problems with as many as 20 variables. Methods for the noncentral multivariate t distribution are also described.     

两个极限的注记

利用数值积分方法给出了波利亚的名著中两个极问题的证明,并给出了两个结论更强的结果.     

有机化学教学中的“三融合、二反思、四进阶”创新教学模式*

为培养出新时代创新人才,构建的“三融合、二反思、四进阶”教学模式有效提升了学生们科技创新能力。依据有机化学特点,创设科学发现情境,通过核心知识点网融合(挑战度)、理论实践交叉融合(高阶性)和化学思政融合(课程思政)“三融合”策略,不断激发学生们学习兴趣;通过教师反思、学生反思的“二反思”过程不断优化教学过程,改善教学效果;最终使具有不同知识层次的学生通过“四进阶”教学策略逐步提升科创能力(创新性)。     

融合STREAM理念的中学化学核心素养的培养及实践研究*——以“水的组成”为例

STREAM教育属于典型的跨学科教育形式,在学科融合的背景下,基于STREAM理念视角解决实际问题,注重在实践过程中培养和增强学生的批判思维与解决问题的能力,提升跨学科和创造性思维,使学生成为具有科学创新和革新精神的全面发展的人。融合STREAM理念开发初中化学教学案例,并将其应用于教学中,通过使用原创教学案例“水的组成”进行实践教学,研究其对教学效果及学生化学核心素养的提升作用;在实践过程中设有实验班与对照班,通过纸笔测试和问卷调查进行数据收集,结果显示不管在知识掌握度还是素养养成和促进方面,实验组都明显优于对照组,这说明融合STREAM理念对化学的教与学都具有积极作用。     

基础化学教学中从化学视角解释医学知识*——以“龋齿的形成与防护”为例

为解决医学院学生难以运用化学知识联系解释医学内容的问题,以医学案例“龋齿的形成与防护”作为切入点,通过医学现象去揭示其中所蕴含的化学原理,探索将基础化学教学与医学内容相结合。采用化学与医学融合教学模式能够激发起学生学习化学的兴趣,培养学生思考分析解决问题的能力,为培养新时代复合型医学人才奠定基础。     

钙钛矿光伏电池封装材料与工艺研究进展

钙钛矿太阳能电池作为第3代新概念太阳能电池,具有高光电转换效率、低成本和可柔性加工等优点,近年来发展迅速,其光电转换效率从一开始的3.8%增长到近期的25.5%,逐渐比肩硅电池,已接近商业化应用水平。目前,实现钙钛矿太阳能电池产业应用的关键环节在于电池封装,它不仅可以解决钙钛矿光伏器件稳定性问题,还可以实现电池安全、环保和延长使用寿命等要求。结合近十几年来钙钛矿光伏电池封装材料和封装工艺两方面的发展现状,文中介绍了钙钛矿电池封装领域取得的成果和存在的不足,讨论了目前现有封装技术的优缺点,以及它们适用的不同器件类型。着重在不同温度湿度条件下,比较了不同封装材料性能、封装工艺条件对钙钛矿电池效率及稳定性的影响,归纳出影响钙钛矿电池薄膜封装效果的3个关键因素： 聚合物的弹性模量、水蒸气透过率、加工温度。比较了不同聚合物薄膜封装材料适宜的加工温度、优缺点及加工成本。可以看出,随着钙钛矿光伏电池工业化需求的强烈增长和人们对其封装材料研究的不断深入,研究适合大面积生产和光伏建筑一体化的新型功能聚合物封装材料将是必然趋势。     

predForm-Site: Formylation site prediction by incorporating multiple features and resolving data imbalance

Formylation is one of the newly discovered post-translational modifications in lysine residue which is responsible for different kinds of diseases. In this work, a novel predictor, named predForm-Site, has been developed to predict formylation sites with higher accuracy. We have integrated multiple sequence features for developing a more informative representation of formylation sites. Moreover, decision function of the underlying classifier have been optimized on skewed formylation dataset during prediction model training for prediction quality improvement. On the dataset used by LFPred and Formator predictor, predForm-Site achieved 99.5% sensitivity, 99.8% specificity and 99.8% overall accuracy with AUC of 0.999 in the jackknife test. In the independent test, it has also achieved more than 97% sensitivity and 99% specificity. Similarly, in benchmarking with recent method CKSAAP_FormSite, the proposed predictor significantly outperformed in all the measures, particularly sensitivity by around 20%, specificity by nearly 30% and overall accuracy by more than 22%. These experimental results show that the proposed predForm-Site can be used as a complementary tool for the fast exploration of formylation sites. For convenience of the scientific community, predForm-Site has been deployed as an online tool, accessible at http://103.99.176.239:8080/predForm-Site.     

Protein family classification and functional annotation

With the accelerated accumulation of genomic sequence data, there is a pressing need to develop computational methods and advanced bioinformatics infrastructure for reliable and large-scale protein annotation and biological knowledge discovery. The Protein Information Resource (PIR) provides an integrated public resource of protein informatics to support genomic and proteomic research. PIR produces the Protein Sequence Database of functionally annotated protein sequences. The annotation problems are addressed by a classification-driven and rule-based method with evidence attribution, coupled with an integrated knowledge base system being developed. The approach allows sensitive identification, consistent and rich annotation, and systematic detection of annotation errors, as well as distinction of experimentally verified and computationally predicted features. The knowledge base consists of two new databases, sequence analysis tools, and graphical interfaces. PIR-NREF, a non-redundant reference database, provides a timely and comprehensive collection of all protein sequences, totaling more than 1,000,000 entries. iProClass, an integrated database of protein family, function, and structure information, provides extensive value-added features for about 830,000 proteins with rich links to over 50 molecular databases. This paper describes our approach to protein functional annotation with case studies and examines common identification errors. It also illustrates that data integration in PIR supports exploration of protein relationships and may reveal protein functional associations beyond sequence homology.     

Molecular dynamics study of solubilization of cyclohexane,benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether

Molecular dynamics calculations of a mixed micelle composed of sodium dodecyl sulfate (SDS) and octaethylene glycol monododecyl ether (C₁₂E₈) were performed for six compositions (SDS/C₁₂E₈ = 100/0, 80/20, 60/40, 40/60, 20/80, and 0/100) to investigate the composition dependence of the mixed micelle structure and solubilization of cyclohexane, benzene, and phenol molecules by the micelle. The radial density distribution of the hydrophilic polyoxyethylene (POE) group of C₁₂E₈ as a function of distance from the micelle center is very sharp for micelles with high SDS content because the POE group captures a Na⁺ ion in solution and wraps around it to form a compact crown-ether-like complex. The hydrophobic dodecyl groups of SDS and C₁₂E₈ were separately distributed in the mixed micelle core. ΔG(r) evaluated for each solute showed that despite the structural changes of the micelle the binding strength of the solute molecules to the micelle did not change significantly. © 2019 Wiley Periodicals, Inc.