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Computational Drug Design: A Guide for Computational and Medicinal Chemists 1 Har/Cdr

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Uranium sequestration in sediment at an iron-rich contaminated site at Oak Ridge, Tennessee *** followed by reoxidation

2009年

作者： Dr. david C. Young PhD

ISBN: (数字)9780470451854

ISBN: (纸本)9780470126851

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

关键词： Drugs

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Journal of Environmental Sciences 2019年第11期31卷 156-167页

作者： Peng-Song Li Wei-Min Wu Debra H.Phillips david B.Watson Shelly Kelly Bing Li Tonia Mehlhorn Kenneth Lowe Jennifer Earles Hu-Chun Tao Tong Zhang Craig S.Criddle Department of Civil and Environmental Engineering William & Cloy Codiga Resource Recovery Center Center for Sustainable Development & Global Competitiveness Stanford University Stanford CA 94305-4020 USA Key Laboratory for Heavy Metal Pollution Control and Reutilization School of Environment and Energy Peking University Shenzhen Graduate School Shenzhen 518055 China Institute of New Energy Technology Tsinghua University Beijing 100084 China School of Natural and Built Environment Queen's University Belfast Belfast BT9 5AG Northern Ireland UK Environmental Sciences Division Oak Ridge National Laboratory Oak Ridge P.O.Box 2008 TN 37831 USA EXAFS Analysis Bolingbrook IL 60440 USA Department of Civil Engineering The University of Hong Kong Hong Kong China

This study evaluated uranium sequestration performance in iron-rich (30 g/kg) sediment via bioreduction followed by *** tests (1383 days) at Oak Ridge,Tennessee demonstrated that uranium contents in sediments increased after bioreduced sediments were re-exposed to nitrate and oxygen in contaminated *** of contaminated sediments (1200 mg/kg U) with ethanol in microcosm reduced aqueous U from 0.37 to 0.023 mg/*** of the bioreduced sediment were reoxidized with O2,H2O2,and NaNO3,respectively,over 285 days,resulting in aqueous U of 0.024,1.58 and 14.4 mg/L at pH 6.30,6.63 and 7.62,*** source-and the three reoxidized sediments showed different desorption and adsorption behaviors of U,but all fit a Freundlich *** adsorption capacities increased sharply at pH 4.5 to 5.5,plateaued at pH 5.5 to 7.0,then decreased sharply as pH increased from 7.0 to *** O2-reoxidized sediment retained a lower desorption efficiency at pH over *** NO3--reoxidized sediment exhibited higher adsorption capacity at pH 5.5 to *** pH-dependent adsorption onto Fe(Ⅲ) oxides and formation of U coated particles and precipitates resulted in U sequestration,and bioreduction followed by reoxidation can enhance the U sequestration in sediment.

关键词： Sediments Uranium Sequestration Bioreduction Reoxidation

INMA-Sabadell队列中孕期双酚A及邻苯二甲酸酯暴露与胎儿发育的超声测量(续完)

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环境与职业医学 2016年第9期33卷 919-921页

作者： Maribel Casas Damaskini Valvi Ana Ballesteros-Gomez Mireia Gascon Mariana F.Fernández Raquel Garcia-Esteban Carmen I?iguez david Martínez Mario Murcia Nuria Monfort Noelia Luque Soledad Rubio Rosa Ventura Jordi Sunyer Martine Vrijheid 袁亚群(翻译) 金泰廙(审校) Centre for Research in Environmental Epidemiology(CREAL) Universitat Pompeu Fabra(UPF) CIBER Epidemiología y Salud Pública(CIBERESP) Department of Analytical Chemistry University of Cordoba ISGlobal Barcelona Centre for International Health Research(CRESIB)Hospital Clínic-Universitat de Barcelona Instituto de Investigación Biosanitaria de Granada(Granada.ibs) University of Granada Foundation for the Promotion of Health and Biomedical Research in the Valencian Region FISABIO/CSISP Universidad de Valencia Hospital del Mar Medical Research Institute(IMIM) 不详

暴露于ΣMWPm与任何胎儿大小或胎儿发育结局（见补充材料，表8）及所评估的出生结局（表2及补充材料表S7）都没有显著相关性。代谢物MnBP与12-20孕周HC增长降低有显著相关性（-4．88％；95％CI：-8．36，-1．36），且与EFW增长减低也有... 详细信息

暴露于ΣMWPm与任何胎儿大小或胎儿发育结局（见补充材料，表8）及所评估的出生结局（表2及补充材料表S7）都没有显著相关性。代谢物MnBP与12-20孕周HC增长降低有显著相关性（-4．88％；95％CI：-8．36，-1．36），且与EFW增长减低也有显著相关性（-4．32％；95％CI：-8．33，-0．27）（图3及补充材料表S8）。

关键词：胎儿发育邻苯二甲酸酯超声测量双酚A 中孕期队列相关性出生结局

HER2的免疫组织化学诊断和ASCO／CAP指南中的几个问题

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中华病理学杂志 2009年第12期38卷 862-863页

作者： david G.Hicks 唐平魏兵步宏 Pathology and Laboratory Medicine Surgical Pathology Unit University of Rochester Medical Center Rochester NY 14642USA Department of Pathology University of Rochester Medical CenterRochesterNY 14642U S A 四川大学华西医院病理科

HER2基因在15％～20％的乳腺癌扩增到正常的2—20倍，导致HER2蛋白在肿瘤细胞膜上的表达大量增加。这使HER2成为理想的靶向治疗靶点。曲妥珠单抗（商品名为赫塞汀）是一个针对HER2的单克隆抗体，它对HER2阳性的乳腺癌具有明显的抗癌效... 详细信息

HER2基因在15％～20％的乳腺癌扩增到正常的2—20倍，导致HER2蛋白在肿瘤细胞膜上的表达大量增加。这使HER2成为理想的靶向治疗靶点。曲妥珠单抗（商品名为赫塞汀）是一个针对HER2的单克隆抗体，它对HER2阳性的乳腺癌具有明显的抗癌效应，特别是当它与其他细胞毒性抗癌药物联用时，能减少早期HER2阳性乳腺癌的复发率至50％。

关键词： HER2基因免疫组织化学诊断 ASCO CAP 指南 HER2蛋白抗癌效应肿瘤细胞膜

刺梨不同提取部位对人类肝癌细胞株(HepG2)胆固醇代谢的影响

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中国中药杂志 2007年第2期32卷 170-171页

作者：吴水生郭改革王宏 david Lee 福建中医学院药学系 Bio-organic and Natural Product Lab Mclean Hospital Harvard Medical School MA USA02478 Bio-organic

刺梨Rosa roxburghii Tratt．为蔷薇科属野生植物，用于治疗积食腹胀、肠炎痢疾、维生素C缺乏症等。刺梨含维生素C、维生素E、超氧化物歧化酶（SOD）、多糖，以及伊谷缁醇、原儿茶酸、委陵菜酸、euscaphic acid、硬脂酸和廿一烷酸等成... 详细信息

刺梨Rosa roxburghii Tratt．为蔷薇科属野生植物，用于治疗积食腹胀、肠炎痢疾、维生素C缺乏症等。刺梨含维生素C、维生素E、超氧化物歧化酶（SOD）、多糖，以及伊谷缁醇、原儿茶酸、委陵菜酸、euscaphic acid、硬脂酸和廿一烷酸等成分。具有清除自由基、增强机体免疫力、防动脉粥样硬化、抗细胞突变和抗癌等药理作用，此外还有明显的降血脂作用。本实验以人类肝癌细胞系HepG2为模型，测定刺梨各部位对细胞胆固醇合成与代谢的影响，以筛选刺梨降血脂作用有效成分或有效部位，为进一步开发刺梨降血脂药用部位奠定基础。

关键词：胆固醇代谢肝癌细胞株刺梨提取部位人类维生素C缺乏症细胞系HepG2 降血脂作用

Reconstructing vegetation and climate in the Nihewan Basinr North China,during the middle Pleistocene(〜603-587 ka)to trace the evolution of human environments

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Journal of Plant Ecology 2021年第3期14卷 372-383页

作者： Yun Zhu Yi-Feng Yao Qi Wei david K.Ferguson Yu-Fei Wang State Key Laboratory of Systematic and Evolutionary Botany Institute of BotanyChinese Academy of SciencesBeijing 100093China Univcrsity of Chinese Academy of Sciences Beijing 100049China lKey Laboratory of Vertebrate Evolution and Human Origin of Chinese Academy of Sciences Institute of Vertebrate Paleontology and PaleoanthropologyChinese Academy of SciencesBeijing 100044China University of Vienna Institute of PalaeontologyVienna A-1090Austria

Aims The Nihewan Basin of North China,considered the cradle of Eastern civilization,contains a set of late Cenozoic strata and artifacts used by Homo ereettvs in the early Pleistocene(〜1.66 Ma to 780 ka)and the cranial bones and teeth of early *** from the late middle Pleistocene(~370 to 260 ka).Palynological studies provide an opportunity to explore the living environment of early *** Ralynological samples from the Hutouliang Section(-603-587 ka)of the Xiaodukou Formation of the Nihewan Basin were treated by heavy liquid *** on the palynological assemblages from the section,vegetation and climate in the Nihewan Basin were *** Findings The dynamic vegetation changed from temperate needle-and broad-leaved mixed forest-steppe(mainly Picea,Abies,Betula,luglans,Artemisia and Chenopodiaceae)to conifer forest(mainly Pinus,Picea and Abies),which saw the replacement of *** by early *** comparison of the Nihewan Basin with other human sites around the world during the same period reveals that early humans preferred to live in caves,accompanied by relatively open steppe or forest-steppe environments,inhabited by numerous ***,it is inferred that the emergence of dense conifer forest and the disappearance of open steppe environments in the Nihewan Basin at approximately 603-587 ka provide new evidence that early humans followed most mammals to steppe or forest-steppe environments and thus left the Nihewan *** new findings not only enrich our knowledge of early human behavior,such as their diet,migration and settlement,but also fill in gaps in paleovegetation and paleoenvironmental research in the Nihewan Basin during the middle Pleistocene(780-400 ka).

关键词： early human human evolution living environment spores and pollen paleoecology

High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A.D.Williamson Leigh Weston david O.Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A.Persson Mark Asta Geoffroy Hautier Materials Sciences Division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA Department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway Energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK Diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of Engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with Density Functional Theory(DFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of DFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

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铝基复合材料的半成品和生产方法

轻合金加工技术 1990年第4期18卷 41-47页

作者： david M. Schuster 张君尧

金属基复合材料可以为轻金属结构提供极好的机械性能。然而,直到最近,这些高性能的材料并没有找到很多主要的工业应用市场,大部分原因是由于它们的制造成本太高。现在研制成的陶瓷增强铝合金是一个重要的新发展,在工业金属基复合材料中... 详细信息

金属基复合材料可以为轻金属结构提供极好的机械性能。然而,直到最近,这些高性能的材料并没有找到很多主要的工业应用市场,大部分原因是由于它们的制造成本太高。现在研制成的陶瓷增强铝合金是一个重要的新发展,在工业金属基复合材料中它是一种很好的材料,并且正在用铸造法廉价地生产,也适合重熔和铸造成型。这种材料还能够挤压、锻造和轧制。本文介绍了已取得专利权的这种材料的生产方法,以及推荐了制造其半成品的挤压和铸造成型技术。

关键词：铝基复合材料生产半成品

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多媒体互动插图对科学说明文学习的影响

应用心理学 2002年第2期8卷 39-44页

作者：刘儒德陈琦 david Reid 北京师范大学心理学院北京100875 Schoolof Education UniversityofManchester

48名 1 3岁中学生被分为高低两种学习能力 ,每种被试又被分成两组分别学习配有两种插图 (多媒体静态插图和多媒体互动插图 )的一篇生物说明文 ,结果表明 :( 1 )在重在考查插图加工水平的图片测验上 ,学习能力和插图类型主效应均显著 ,... 详细信息

48名 1 3岁中学生被分为高低两种学习能力 ,每种被试又被分成两组分别学习配有两种插图 (多媒体静态插图和多媒体互动插图 )的一篇生物说明文 ,结果表明 :( 1 )在重在考查插图加工水平的图片测验上 ,学习能力和插图类型主效应均显著 ,但两者之间不存在显著交互作用 ;( 2 )在重在考查文图整合加工水平的文字测验上 ,学习能力和插图类型之间存在显著的交互作用 ,即只有当学习能力高时 ,两种插图之间存在显著差异。 ( 3 )在被试的填图过程中 ,被试的尝试次数与其插图加工时间及学习效果之间存在显著的相关。这说明 ,多媒体互动插图可促进所有被试对插图的加工 ,但只能促进学习能力高者对图文的整合加工。

关键词：多媒体静态插图多媒体互动插图学习能力