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Machine learning and high-throughput computational screening of hydrophobic metal–organic frameworks for capture of formaldehyde from air

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Green Energy & Environment 2021年第5期6卷 759-770页

作者： Xueying Yuan xiaomei deng Chengzhi Cai Zenan Shi Hong Liang Shuhua Li Zhiwei Qiao Guangzhou Key Laboratory for New Energy and Green Catalysis School of Chemistry and Chemical EngineeringGuangzhou UniversityGuangzhou510006China

Aiming to efficiently capture the formaldehyde(HCHO)with low content in the air exceeding the standard,31,399 hydrophobic metal–organic frameworks(MOFs)were first selected from 137,953 hypothetical MOFs to calculate their formaldehyde adsorption performance,namely,adsorption capacity(NHCHO)and selectivity(SHCHO=N^(2+)O_(2))by molecular simulation and machine learning(ML).To combine the SHCHO=N^(2+)O_(2) and NHCHO,a new performance metric,the tradeoff between selectivity and capacity(TSC)was proposed to identify more reasonably the top-performing *** MOFs were divided into three datasets(i.e.,all of the MOFs(AM),MOFs with top 5%of SHCHO=N^(2+)O_(2)(PS)and MOFs with top 5%of NHCHO(PN))to scrutinize and explore the characteristics of different materials capturing formaldehyde from the air(N2 and O_(2)).Furthermore,after four ML algorithms(the back propagation neural network(BPNN),support vector machine(SVM),extreme learning machine(ELM),and random forest(RF))are applied to quantitatively assess the prediction effects of performance indexes in different datasets,RF algorithm with the most accurate prediction revealed that the TSC has strong correlations with the MOF descriptors in PS *** view of 14.10%of the promising MOFs occupied PN,the design paths of excellent adsorbents for six MOF descriptors were quantitatively determined,especially for the Henry's coefficient(KHCHO)and heat of adsorption of formaldehyde(Q0 st).Their probabilities of obtaining excellent MOFs could reach 100%and 77.42%,respectively,and both the relative importance and the trends of univariate analysis coherently confirm the important positions of KHCHO and Q0 ***,20 best MOFs were identified for the single-step separation of formaldehyde with low *** microscopic insights and structure-performance relationship predictions from this computational and ML study are useful toward the development of new MOFs for the capture of formaldehyde from air.

关键词： Molecular simulation Adsorption Metal–organic framework Formaldehyde

Effect of long-term low dose of aspirin on severity of disease following onset of acute cerebral infarction

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Neural Regeneration Research 2006年第1期1卷 67-69页

作者： Jun Xu Lili Cao xiaomei deng Enji Han Oepartment of Neurology Qilu Hospital of Shandong UniversityJinan 250012 Shandong Province China

BACKGROUND： Aspirin can decrease the incidence risk of high-risk crowdgroup of cerebral infarction, but there are still controversy if it might decrease the degree of disease in degree of patients with acute cerebral infarction. OBJECTIVE： To observe the effect of lower dose of aspirin during taking for a long time on disease degree of disease following onset of acute cerebral infarction. DESIGN： Grouping according to the admission time and 1：1 paired observation.SETTING ： Department of Neurology, Qilu Hospital of Shandong University.PARTICIPANTS ： The participants in present study were 321 patients with acute cerebral infarction who received treatments in the Department of Neurology, Qilu Hospital of Shandong University from January 1999 to June 2000. There were 190 male and 131 female ,with mean （65±11 ）years of age. Inclusive criteria： ① A focal neurological disturbance occurred suddenly and had lasted for more than 24 hours, patients were admitted within 3 days after onset of disease; ② A computed tomography of the brain was performed and excluded hemorrhage in all patients; ③ The patients were proved internal carotid occlusions by clinical features and image findings; ④ The functions of limbs were normal （before the first stroke） or almost normal （before the second stroke）. Exclusive criteria：①The patients who had have cardiogenic cerebral embolism; ②The patients who had taken warfarin orally and other platelet agglutination drugs. METHODS ：①All the patients were divided into 2 groups according to whether they had taken aspirin before： aspirin-treated group （n=110） and blank control group （n=211）. there were 70 male and 40 female in aspirin-treated group, with average（65±10） years of *** patients had taken 50-100 mg/d aspirin for 6 months to 10 years before onset. There were 120 male and 91 female in blank control group, with average （65±13） years of age. Patients received a clinical scoring within 3 days and similar therapeutic measures （such as

关键词： Effect of long-term low dose of aspirin on severity of disease following onset of acute cerebral infarction

Lambda-cyhalothrin disrupts the up-regulation effect of 17β-estradiol on post-synaptic density 95 protein expression via estrogen receptor α-dependent Akt pathway

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Journal of Environmental Sciences 2016年第3期28卷 252-260页

作者： Qunan Wang Xin Xia xiaomei deng Nian Li Daji Wu Long Zhang Chengwei Yang Fangbiao Tao Jiangning Zhou Chinese Academy of Science Key Laboratory of Brain Function and Diseases School of Life SciencesUniversity of Science and Technology of China Department of Toxicology College of Public HealthAnhui Medical University Department of Pharmacy Affiliated Anhui Provincial HospitalAnhui Medical University Department of Maternal and Child health College of Public HealthAnhui Medical University

Lambda-cyhalothrin（LCT）,one of the type II pyrethroids,has been widely used throughout the *** estrogenic effect of LCT to increase cell proliferation has been well ***,whether the estrogenic effect of LCT will influence neurodevelopment has not been *** addition,17β-Estradiol（E2）plays a crucial role in neurodevelopment and induces an increase in synaptic *** post-synaptic density 95（PSD95）protein,which is involved in the development of the structure and function of new spines and localized with estrogen receptor α（ERα）at the post-synaptic density（PSD）,was detected in our study by using hippocampal neuron cell line *** found that LCT up-regulated PSD95 and ERα expression,estrogen receptor（ER）antagonist ICI182,780 and phosphatidylinositol-4;5-bisphosphate 3-kinase（PI3K）inhibitor LY294,002 blocked this *** addition,LCT disrupted the promotion effect of E2 on *** investigate whether the observed changes are caused by ERα-dependent signaling activation,we next detected the effects of LCT on the ERα-mediated PI3K-Protein kinase B（PKB/Akt）-eukaryotic initiation factor（e IF）4E-binding protein 1（4E-BP1）*** existed an activation of Akt and the downstream factor 4E-BP1 after LCT *** addition,LCT could disrupt the activation effect of E2 on the Akt ***,no changes in c AMP response element-binding protein（CREB）activation and PSD95 messenger ribonucleic acid（m RNA）were *** findings demonstrated that LCT could increase the PSD95 protein level via the ERα-dependent Akt pathway,and LCT might disrupt the up-regulation effect of E2 on PSD95 protein expression via this signaling pathway.

关键词： 17β-Estradiol Akt pathway Interference Lambda-cyhalothrin Post-synaptic density 95

“1+X”网格化模式在审方药师药学服务胜任力培养中的应用和实践

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安徽医药 2025年第1期29卷 200-205页

作者：马旖旎张哲弢邓晓媚张理想张瑾史天陆中国科学技术大学附属第一医院(安徽省立医院)药学部安徽合肥230001 中国科学技术大学附属第一医院(安徽省立医院)心血管内科安徽合肥230001 精准药物制剂与临床药学安徽省重点实验室安徽合肥230001

目的通过建立规范、系统、可行的培训方法和课程体系,探索以临床药师为核心的审方药师培养与实践新模式,为各级医疗机构处方审核药师培训考核机制建设提供参考。方法从专业、团队、工作三个层面构建“1+X”网格化处方审核药师培养模式,... 详细信息

目的通过建立规范、系统、可行的培训方法和课程体系,探索以临床药师为核心的审方药师培养与实践新模式,为各级医疗机构处方审核药师培训考核机制建设提供参考。方法从专业、团队、工作三个层面构建“1+X”网格化处方审核药师培养模式,利用合理用药分析软件,分析评价中国科学技术大学附属第一医院2022年1—10月“1+X”处方审核模式应用效果;并采用李克特量表,设定审方药师自我评价满意度水平,据此设计问卷调查表,进行审方药师培训前后药学服务胜任力的自我评定。结果经过“1+X”网格化模式培训后,审方药师已成功优化审方规则225条,药师每月审核处方比例从5.24%降至2.56%,药师每月干预处方比例从19.32%降至11.17%,医师修改处方数、药师干预有效的处方数、整体用药错误上报率等明显下降,审方工作效率提升;审方药师在个人素养、基本知识和技能、专业知识和技能、内驱力方面均得到了不同程度的提升(P<0.05)。结论“1+X”工作模式应用效果显著、易推广,可提高药师核心胜任力,保障用药安全,契合当前政策和实际工作的需要。

关键词：胜任力处方审核药师培养 “1+X”模式临床药师

Nutrient Limiting Factors in Red-Yellow Soil from Different Parent Rocks at Oil-tea Forest Land in the South-Central Region of China

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Nutrient Limiting Factors in Red-Yellow Soil from Different ...

面向最终用户的建筑市场逆向多属性电子招投标博弈分析

第十六届中国科协年会——分11森林培育技术创新与特色资源产业发展学术研讨会

作者： Zhiyi CUI xiaomei deng Ruchun XI College of Forestry South China Agricultural University

Nutrient limiting factors in main soils from oil tree forest land of the south-central region in Hunan Province were assessed by employing the systematic approach developed by Agro Services International and selecting Sorghum as indicate plant in order to evaluate their nutrient status and limiting *** results of soil testing showed that the four oil tree forest land soils were low in organic matter,N,P and K were severely deficient,but the available S and Fe were sufficient,the deficiency of Ca,Mg,B,Zn and Mo were rather *** the tested oil tree Camellia forest land soils,the larger capacity of adsorption and fixation belonged to K,Zn,Mn in Quaternary red soil and to B in Sandstone soil,while the capacity of adsorption and fixation of K,B in Phyllite soil land and P,Mn,Zn in Granite soil was *** results of pot experiment showed that its nutrient deficient degree was in the order of N>P>K>B>Mo>Mn in Granite soil;that was in the order of K>P>N>Zn in Sandstone soil;that was in the order of P>N>K>Cu>Zn>Mn>Mo>S in Phyllite soil;that was in the order of N>P>K>Zn>Mo>Cu>B in Quaternary red *** P,N and K were the main nutrient limiting factors of oil tree forest land soils in Hunan Province,and then followed by Zn,B and *** field experiments should be focused on the balanced fertilization of N,P,K,and B,Zn,***,much attention should be paid to make up Ca and Mg.

关键词： oil-tea forest land nutrient limiting factor soil nutrient systematic approach red-yellow soil

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清华大学学报（自然科学版） 2016年第8期56卷 836-843页

作者：薛彦广邓晓梅冯珂清华大学建设管理系北京100084 清华大学恒隆房地产研究中心北京100084

建筑市场电子招投标平台的推广,优化了建筑市场的资源配置,增强了企业市场竞争能力,有效防止了不正当竞争行为的发生。但建筑市场电子招投标平台存在着市场响应机制缺乏的短板,其在招投标中并未对最终用户的建筑质量要求等诉求进行全面... 详细信息

建筑市场电子招投标平台的推广,优化了建筑市场的资源配置,增强了企业市场竞争能力,有效防止了不正当竞争行为的发生。但建筑市场电子招投标平台存在着市场响应机制缺乏的短板,其在招投标中并未对最终用户的建筑质量要求等诉求进行全面响应,使得最终用户满意度越来越低。该文结合建筑产品的特点及建筑市场对多属性电子招投标的需求,从建筑市场最终用户的角度,以施工招投标为例,建立了两阶段拍卖模型,即网上逆向多属性拍卖模型和不完全信息条件下无限回合的合同降价谈判模型,扩展了投标者的成本函数,分析了其均衡策略,得到第1阶段模型的Bayes-Nash均衡策略,并推导了第2阶段模型招投标方的期望效用。结果表明:模型的建立响应了最终用户的相关诉求,降低了建筑产业供应链的总成本,从整体上提高了建筑产业供应链的竞争力,具有一定的指导和推广意义。

关键词：建筑市场电子招投标多属性拍卖讨价还价博弈建筑质量

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沟通的原始失效模型探讨

清华大学学报（自然科学版） 2008年第3期48卷 333-335页

作者：林詹钦邓晓梅清华大学建设管理系北京100084

现实生活中大部分沟通问题的根源都在于双方的经验差异。该文建立一个经验区域模型,运用管理学、工程经济学和生物学等学科思维和数学工具来分析沟通失效,并构建这类问题的一个理论分析框架。结果表明,人们在遇到由于经验区域的差异而... 详细信息

现实生活中大部分沟通问题的根源都在于双方的经验差异。该文建立一个经验区域模型,运用管理学、工程经济学和生物学等学科思维和数学工具来分析沟通失效,并构建这类问题的一个理论分析框架。结果表明,人们在遇到由于经验区域的差异而导致的沟通失败时,可以充分寻找彼此可以认同的经验并积极有效地进行传达;也可以通过外部力量来推动沟通。在西方发达国家大量应用的争端评审委员会(DRB)或争端裁决委员会(DAB)等争议解决程序就是这种理论成功应用于现实的典范。

关键词：沟通经验模型原始失效

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基于上下文修正的ROI联合压缩加密算法

计算机应用与软件 2013年第10期30卷 185-188页

作者：邓小梅邓家先邓海涛海南大学信息科学技术学院海南海口570228

提出一种基于上下文修正的ROI图像联合压缩加密算法。对零树结构进行改进,引入自适应算术编码器,利用密钥对ROI图像压缩产生的原始上下文进行修正,修正后的上下文与原始判决一起送入自适应算术编码器中实现对ROI图像的联合压缩加密。为... 详细信息

提出一种基于上下文修正的ROI图像联合压缩加密算法。对零树结构进行改进,引入自适应算术编码器,利用密钥对ROI图像压缩产生的原始上下文进行修正,修正后的上下文与原始判决一起送入自适应算术编码器中实现对ROI图像的联合压缩加密。为了满足不同权限用户的需求,对感兴趣区域按树型结构扫描的方式进行加密,并对该算法进行仿真。结果表明:在相同码率条件下,与原始压缩算法相比,所提出的算法具有基本相当的压缩效率;在压缩率保持不变的情况下,相对于区间分裂的算术编码而言,所提出的算法安全性能更好。

关键词：感兴趣区域自适应算术编码联合压缩加密上下文修正零树结构

Role of UDP-Glucuronic Acid Decarboxylase in Xylan Biosynthesis in Arabidopsis

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Molecular Plant 2016年第8期9卷 1119-1131页

作者： Beiqing Kuang Xianhai Zhao Chun Zhou Wei Zeng Junli Ren Berit Ebert Cherie T. Beahan xiaomei deng Qingyin Zeng Gongke Zhou Monika S. Doblin Joshua L. Heazlewood Antony Bacic Xiaoyang Chen Ai-Min Wu State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources South China Agricultural University Guangzhou 510642 China Guangdong Key Laboratory for Innovative Development and Utilization of Forest Plant Germplasm College of Forestry and Landscape Architecture South China Agricultural University Guangzhou 510642 China ARC Centre of Excellence in Plant Cell Walls School of BioSciences The University of Melbourne ParkviHe VIC 3010 Australia State Key Laboratory of Pulp and Paper Engineering South China University of Technology Guangzhou 510640 China Institute of Botany The Chinese Academy of Science Beijing 100093 China Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Qingdao 266101 China Joint BioEnergy Institute and Physical Biosciences Division Lawrence Berkeley Nationa Laboratory Berkeley CA 94720 USA Guangdong Province Research Center of woody forage engineering technology Guangzhou 510642 China These authors have contributed equay to this article.

UDP-xylose （UDP-Xyl） is the Xyl donor used in the synthesis of major plant cell-wall polysaccharides such as xylan （as a backbone-chain monosaccharide） and xyloglucan （as a branching monosaccharide）. The biosynthesis of UDP-Xyl from UDP-glucuronic acid （UDP-GIcA） is irreversibly catalyzed by UDP- glucuronic acid decarboxylase （UXS）. Until now, little has been known about the physiological roles of UXS in plants. Here, we report that AtUXS1, AtUXS2, and AtUXS4 are located in the Golgi apparatus whereas AtUXS3, AtUXS5, and AtUXS6 are located in the cytosoh Although all six single AtUXS T-DNA mu- tants and the uxsl usx2 uxs4 triple mutant show no obvious phenotype, the uxs3 uxs5 uxs6 triple mutant has an irregular xylem phenotype. Monosaccharide analysis showed that Xyl levels decreased in uxs3 uxs5 uxs6 and linkage analysis confirmed that the xylan content in uxs3 xus5 uxs6 declined, indicating that UDP-Xyl from cytosol AtUXS participates in xylan synthesis. Gel-permeation chromatography showed that the molecular weight of non-cellulosic polysaccharides in the triple mutants, mainly composed of xylans, is lower than that in the wild type, suggesting an effect on the elongation of the xylan backbone. Upon saccharification treatment stems of the uxs3 uxs5 uxs6 triple mutants released monosaccharides with a higher efficiency than those of the wild type. Taken together, our results indicate that the cytosol UXS plays a more important role than the Golgi-localized UXS in xylan biosynthesis.

关键词： UDP-Xylose xylan UDP-Glucuronic acid decarboxylase localization