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Science China Chemistry 2013年第2期56卷 238-248页

作者： huang cuiying LI Yang WANG ChangSheng School of Chemistry and Chemical Engineering Liaoning Normal University

The binding energies of thirty-six hydrogen-bonded peptide-base complexes, including the peptide backbone-ase complexes and amino acid side chain-base complexes, are evaluated using the analytic potential energy function established in our lab recently and compared with those obtained from MP2, AMBER99, OPLSAA/L, and CHARMM27 calculations. The comparison indicates that the analytic potential energy function yields the binding energies for these complexes as reasonable as MP2 does, much better than the force fields do. The individual N H…O=C, N H…N, C H…O=C, and C H…N attractive interaction energies and C=O…O=C, N H…H N, C H…H N, and C H…H C repulsive interaction energies, which cannot be easily obtained from ab initio calculations, are calculated using the dipole-dipole interaction term of the analytic potential energy function. The individual N H…O=C, C H…O=C, C H…N attractive interactions are about 5.3±1.8, 1.2±0.4, and 0.8 kcal/mol, respectively, the individual N H … N could be as strong as about 8.1 kcal/mol or as weak as 1.0 kcal/mol, while the individual C=O…O=C, N H…H N, C H…H N, and C H…H C repulsive interactions are about 1.8±1.1, 1.7±0.6, 0.6±0.3, and 0.35±0.15 kcal/mol. These data are helpful for the rational design of new strategies for molecular recognition or supramolecular assemblies.

关键词： hydrogen bond peptide-base complexes total binding energy individual hydrogen bonding energy dipole-dipole interaction

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Rapid Prediction of Interaction Energies for Nucleoside-containing Hydrogen-bonded Complexes： Lone-pair Dipole Moment Treatment for Adenine, Cytosine and Guanine

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Chemical Research in Chinese Universities 2017年第1期33卷 94-99页

作者： huang cuiying HAO Qiang WANG Changsheng School of Chemistry and Chemical Engineering Liaoning Normal University Dalian 116029 P. R. China

In this paper, the polarizable dipole-dipole interaction model was further developed via adding lone-pair dipole moment treatment for nucleobase adenine, cytosine, and guanine. Not only polar covalent bonds, such as C=O, C-O, N-H, C-H and O-H were regarded as bond dipoles, but also nitrogens with lone-pair electrons of adenine, cytosine, and guanine were regarded as lone-pair dipoles. The parameters needed were first determined by treating model complexes. The model was subsequently applied to a series of nucleobase- and nucleoside-containing hydrogen-bonded complexes to rapidly predict the equilibrium hydrogen bond distances and the intermolecular inte- raction energies. It was observed that the model developed in this work reproduce the MP2/6-31＋G（d,p） and B3LYP/6-31＋G（d,p） equilibrium hydrogen bond distances with a root mean square error of less than 0.004 nm and the counterpoise-corrected MP2/aug-cc-pVTZ intermolecular interaction energies with a root mean square error of less than 2.93 kJ/mol, which was also highly efficient, demonstrating that the model developed in this work was rea- sonable and useful.

关键词： Nucleoside Lone-pair dipole Hydrogen bond Interaction energy

基于多维标度和聚类分析的“物质结构和性质”模块情境素材分类研究

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辽宁师范大学学报（自然科学版） 2024年第1期47卷 70-77页

作者：黄翠英程新淞韩佳辽宁师范大学化学化工学院辽宁大连116029

不同类别情境素材具有不同的教学功能.在“物质结构与性质”模块教学中,合理选用情境素材能促进学生理解与辨析、逻辑与推理等能力的培养.为系统探察“物质结构与性质”模块情境素材的类别,以课程标准和人教版选择性必修2为源,通过文本... 详细信息

不同类别情境素材具有不同的教学功能.在“物质结构与性质”模块教学中,合理选用情境素材能促进学生理解与辨析、逻辑与推理等能力的培养.为系统探察“物质结构与性质”模块情境素材的类别,以课程标准和人教版选择性必修2为源,通过文本研究法和问卷调查法筛选出35个情境素材.以中学化学一线教师以及某师范大学本科生、研究生为研究对象,通过系统聚类法确定情境素材的类别.研究发现,“物质结构和性质”模块情境素材分为社会生活、学术探究、科技前沿、模拟联想、科学史实、实验探索6类.研究可为学者和一线教师高效开展情境教学研究与实践提供参考.

关键词：情境素材分类物质结构与性质多维标度法聚类分析法

Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

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Chemical Research in Chinese Universities 2014年第3期30卷 447-454页

作者： HAO Jiaojiao LI Shushi JIANG Xiaonan huang cuiying WANG Changsheng School of Chemistry and Chemical Engineering Liaoning Normal University Dalian 116029 P. R. China

A model is proposed to rapidly evaluate the individual hydrogen bonding energies in linear water chains. We regarded the two O--H bonds of a water molecule as two dipoles. The magnitude of the O--H bond dipole mo- ment can be varied due to the other water molecules＇ presence. An analytic potential energy function, which explicitly contains the permanent dipole-dipole interactions, the polarization interactions, the van der Waals interactions and the covalent interactions, was therefore established. The individual hydrogen bonding energies in a series of linear water chains were evaluated via the analytic potential energy function and compared with those obtained from the CP-corrected MP2/aug-cc-pVTZ calculations. The results show that the analytic potential energy function not only can produce the individual hydrogen bonding energies as accurately as the CP-corrected MP2/aug-cc-pVTZ method, but is very efficient as well, demonstrating the model proposed is reasonable and useful. Based on the individual hy- drogen bonding energies obtained, the hydrogen bonding cooperativity in the linear water chains was explored and the natures of the hydrogen bonding in these water chains were discussed.

关键词： Hydrogen bond Dipole-dipole interaction Polarization Covalency Water chain Cooperativity

Postsynthetic acid modification of amino-tagged metal-organic frameworks:Structure-function relationship for catalytic 5-hydroxymethylfurfural synthesis

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Chinese Journal of Chemical Engineering 2022年第9期35卷 245-252页

作者： Yao Zhong cuiying huang Lijie Li Qiang Deng Jun Wang Zheling Zeng Shuguang Deng Key Laboratory of Poyang Lake Environment and Resource Utilization(Nanchang University)of the Ministry of Education School of ResourceEnvironmental and Chemical EngineeringNanchang UniversityNanchang 330031China School for Engineering of Matter Transport and EnergyArizona State UniversityArizona 85287United States

Developing an efficient and selective catalyst for the dehydration of fructose to 5-hydroxymethylfurfural(HMF)is significant for biomass ***,a metal-organic framework(MOF)with acidity and strong hydrophobicity is first reported by the condensation of amino-tagged MOFs with mercapto carboxylic acids and subsequent *** hydrophobic acidic MOFs possess acid densities ranging from 0.2-1.0 mmol·g^(-1),H_(2)O contact angles of 114°-125°,and specific surface areas above260 m^(2)·g^(-1).Compared to the methyl sulfo-functionalized MOF,the benzene sulfo-functionalized MOF with a strong hydrophobicity shows much higher activity and selectivity for the conversion of fructose to *** particular,2.99%(mass)UiO-PhSO_(3)H shows the best catalytic performance with a 90.4%HMF yield due to its suitable hydrophobicity and abundant acidic ***,the catalyst shows great stability after recycling for 5 *** work provides an interesting design strategy for the preparation of hydrophobic acidic MOFs and shows the powerful synergistic effect of acidity and hydrophobicity.

关键词： Metal-organic framework 5-Hydroxymethylfurfural Fructose Acidity Hydrophobicity

The spatial patterns and determinants of internal migration of older adults in China from 1995 to 2015

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Journal of Geographical Sciences 2022年第12期32卷 2541-2559页

作者： LIU Ye huang cuiying WU Rongwei PAN Zehan GU Hengyu School of Geography and Planning Sun Yat-sen UniversityGuangzhou 510275China Guangdong Key Laboratory for Urbanization and Geo-simulation Sun Yat-sen UniversityGuangzhou 510275China Guangdong Provincial Engineering Research Center for Public Security and Disaster Guangzhou 510275China Population Development and Policy Research Center Chongqing Technology and Business UniversityChongqing 400067China School of Social Development and Public Policy Fudan UniversityShanghai 200433China Department of Geography and Resource Management The Chinese University of Hong KongHong Kong SARChina

Although China was one of the countries with the fastest-growing aging population in the world,limited scholarly attention has been paid to migration among older adults in *** full picture of their migration in the entire country over time remains *** study examines the spatial patterns of older interprovincial migration flows and their drivers in China over the period 1995 to 2015,using four waves of census data and intercensal population sample survey *** from eigenvector spatial filtering negative binomial regressions indicate that older adults tend to migrate away from low cost-of-living rural areas to high cost-of-living urban and rural areas,moving away from areas with extreme temperature *** location of their grandchildren is among the most important *** findings suggest that family-oriented migration is more common than amenity-led migration among retired Chinese older adults,and the cost-of-living is an indicator of economic opportunities for adult children and the quality of senior care services.

关键词： interprovincial migration older adults eigenvector spatial filtering negative binomial regression models China

儿童青少年1型糖尿病患者生活质量现状及影响因素分析

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右江医学 2024年第7期52卷 599-606页

作者：欧丽娜陆春斌罗桂情季红运黄翠颖黄秋雅右江民族医学院附属医院内分泌科广西百色533000 右江民族医学院附属医院心电生理室广西百色533000 右江民族医学院附属医院重症医学科广西百色533000

目的了解儿童青少年1型糖尿病(T1DM)患者的生活质量现状及影响因素,为采取有效干预措施提高患者的生活质量提供参考依据。方法选取2020年1月—2023年12月在百色市某三甲医院内分泌科住院治疗的70例儿童青少年T1DM患者为研究对象,采用糖... 详细信息

目的了解儿童青少年1型糖尿病(T1DM)患者的生活质量现状及影响因素,为采取有效干预措施提高患者的生活质量提供参考依据。方法选取2020年1月—2023年12月在百色市某三甲医院内分泌科住院治疗的70例儿童青少年T1DM患者为研究对象,采用糖尿病患者生活质量特异性量表评估患者的生活质量,采用单因素和多因素分析影响患者生活质量的因素。结果70例儿童青少年T1DM患者的生活质量得分为(79.19±12.29)分,处于中等水平。多元线性回归分析结果显示,不同居住地、是否为独生子女、胰岛素给药方式、疾病病耻感、积极面对及屈服面对方式是儿童青少年T1DM患者生活质量的独立影响因素(均P<0.05)。结论儿童青少年T1DM患者的生活质量处于中等水平,医护人员可针对影响患者生活质量的因素采取积极的干预措施,从而提高患者的生活质量。

关键词： 1型糖尿病生活质量儿童青少年影响因素

HMGB1对呼吸道合胞病毒毛细支气管炎合并肾脏受累型过敏性紫癜患儿单核细胞免疫功能的影响

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蚌埠医学院学报 2024年第6期49卷 758-762页

作者：王银洁蔡花张菂黄翠影陈瑞珊王彩芳开滦总医院重症医学科河北唐山063000

目的:探讨高迁移率族蛋白1(HMGB1)对呼吸道合胞病毒(RSV)毛细支气管炎合并肾脏受累型过敏性紫癜(HSP)患儿单核细胞免疫功能的影响。方法:选择初诊为RSV毛细支气管炎合并肾脏受累HSP患儿30例作为观察组,选取同期进行体检的健康足月婴幼... 详细信息

目的:探讨高迁移率族蛋白1(HMGB1)对呼吸道合胞病毒(RSV)毛细支气管炎合并肾脏受累型过敏性紫癜(HSP)患儿单核细胞免疫功能的影响。方法:选择初诊为RSV毛细支气管炎合并肾脏受累HSP患儿30例作为观察组,选取同期进行体检的健康足月婴幼儿30名作为对照组,2组婴幼儿入院后采集血浆样本,进行常规血细胞分析和C反应蛋白(CRP)水平检测,并采用ELISA法检测2组婴幼儿血浆中HMGB1的表达水平。采用人重组RSV-A2病毒转染人支气管上皮细胞系16HBE,并收集细胞培养上清检测HMGB1。使用经孔板共培养RSV感染细胞、无感染组的人支气管上皮细胞系16HBE和单核细胞THP1,qRT-PCR法测定细胞总RNA,采用Western blotting检测单核细胞中Toll样受体TLR-4和TLR-7的水平。结果:RSV毛细支气管炎合并肾脏受累HSP患儿外周血较健康对照组较健康对照组中HMGB1的表达水平升高(t=5.84,P0.05)。结论:HMGB1的表达水平与儿童RSV毛细支气管炎合并肾脏受累HSP病情的发展有关,HMGB1在单核细胞介导的免疫性炎症中起着重要作用,对掌握儿童RSV毛细支气管炎的发病机制具有重要意义。

关键词：呼吸道合胞病毒毛细支气管炎过敏性紫癜高迁移率族蛋白1 单核细胞免疫功能

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2000—2020年中国高学历人才分布格局及其影响因素研究

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地理研究 2023年第11期42卷 2827-2844页

作者：刘晔黄翠盈李晴武荣伟中山大学地理科学与规划学院广州510006 广东省城市化与地理环境空间模拟重点实验室广州510006 广东省公共安全与灾害工程技术研究中心广州510006 重庆工商大学公共管理学院重庆400067 重庆工商大学人口发展与政策研究中心重庆400067

基于县级和地级尺度的第五、第六和第七次全国人口普查数据,运用描述性统计分析和泰尔指数及其分解方法,揭示2000—2020年中国高学历人才的空间分布特征与地区差异,测度人才分布的空间不均衡程度,运用多元线性回归模型,识别人才密度和... 详细信息

基于县级和地级尺度的第五、第六和第七次全国人口普查数据,运用描述性统计分析和泰尔指数及其分解方法,揭示2000—2020年中国高学历人才的空间分布特征与地区差异,测度人才分布的空间不均衡程度,运用多元线性回归模型,识别人才密度和人才占比的影响因素,并进行城市群与非城市群的对比分析。研究结果表明:①人才密度呈现稳定的“东南密集,西北稀疏”分布格局,在胡焕庸线东南半壁呈现核心-边缘的空间格局,由国家级城市群的核心区域向外围逐步降低;②人才占比呈现出鲜明的等级分异特征,城市群中心城市和部分资源型地区的人才占比较高,人才占比高水平地区的数量迅速增加;③20年间全国人才密度增速放缓,人才占比增速提升,且在胡焕庸线两侧呈现出不同的特征;④人才密度和占比的地区差异逐步减少,城市群内县区间的人才占比差异对总差异的贡献度最大;⑤在影响因素方面,城市行政等级、工资水平和人才培养规模一直是人才密度和占比的重要影响因素,科研投入强度对人才密度和占比的影响先升后降,公共服务水平和地区绿化水平也有一定的影响,但空气污染的驱逐作用不明显;⑥城市行政等级、人才培养规模和生态环境质量在城市群地区与非城市群地区的影响有所差异。

关键词：高学历人才泰尔指数城市群分布格局影响因素中国

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核酸碱基与甘氨酸二肽间氢键作用的最佳位点

化学学报 2015年第4期73卷 357-365页

作者：刘畅于歌黄翠英王长生辽宁师范大学化学化工学院大连116029

优化得到了碱基腺嘌呤、胸腺嘧啶、尿嘧啶、鸟嘌呤及胞嘧啶与甘氨酸二肽分子形成的28个氢键复合物的稳定结构并计算了结合能,探讨了五种碱基与甘氨酸二肽分子间氢键作用的最佳位点.本文研究发现:每种碱基均可以通过不同位点与二肽分子... 详细信息

优化得到了碱基腺嘌呤、胸腺嘧啶、尿嘧啶、鸟嘌呤及胞嘧啶与甘氨酸二肽分子形成的28个氢键复合物的稳定结构并计算了结合能,探讨了五种碱基与甘氨酸二肽分子间氢键作用的最佳位点.本文研究发现:每种碱基均可以通过不同位点与二肽分子形成氢键复合物,腺嘌呤、胸腺嘧啶、尿嘧啶、鸟嘌呤及胞嘧啶分别最倾向使用A3、T1、U1、G3及C1位点与甘氨酸二肽分子形成氢键复合物;碱基分子某位点的质子化反应焓变越负所形成的氢键复合物越稳定,去质子化反应焓变越小所形成的氢键复合物越稳定;由氢键复合物的结合能计算得到的稳定性次序与由碱基分子质子化和去质子化反应焓变推得的稳定性次序一致.

关键词：甘氨酸二肽核酸碱基氢键复合物结合能质子化反应去质子化反应