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Machine learning molecular dynamics simulations of liquid methanol

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中国科学技术大学学报 2024年第6期54卷 12-21,I0009,I0010页

作者： jie qian Junfan Xia Bin Jiang Hefei National Research Center for Physical Sciences at the Microscale Department of Chemical PhysicsUniversity of Science and Techno-logy of ChinaHefei 230026China

As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical ***,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density *** by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion *** dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical *** resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force *** work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.

关键词： liquid methanol molecular dynamics machine learning hydrogen bond force field

LDL-C rebound after long-term evolocumab treatment and intravascular imaging evidence in a familial hypercholesterolemia patient with early-onset myocardial infarction

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Chronic Diseases and Translational Medicine 2024年第1期10卷 69-74页

作者： Zhifan Li Shuang Zhang Zheng Yin Wenjia Zhang Yonggang Sui Jianjun Li Kefei Dou jie qian Naqiong Wu Cardiometabolic Center National Center for Cardiovascular DiseasesFuwai HospitalChinese Academy of Medical Science and Peking Union Medical CollegeBeijingChina

Patients with familial hypercholesterolemia(FH)have elevated low-density lipoprotein cholesterol(LDL-C)levels and are at high risk of premature cardiovascular disease.1 Heterozygous FH(HeFH)is one of the commonest genetic disorders,and is more frequent among those with ischemic heart disease(IHD),atherosclerotic cardiovascular disease(ASCVD)and premature IHD.

关键词： cardiovascular familial elevated

Association of acute glycemic parameters at admission with cardiovascular mortality in the oldest old with acute myocardial infarction

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Journal of Geriatric Cardiology 2024年第3期21卷 349-358页

作者： Hui-Hui LIU Meng ZHANG Yuan-Lin GUO Cheng-Gang ZHU Na-Qiong WU Ying GAO Rui-Xia XU jie qian Ke-Fei DOU Jian-Jun LI Cardiometabolic Center State Key Laboratory of Cardiovascular DiseaseFuwai HospitalNational Center for Cardiovascular DiseasesNational Clinical Research Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina

OBJECTIVES Stress-related glycemic indicators,including admission blood glucose(ABG),stress-hyperglycemia ratio(SHR),and glycemic gap(GG),have been associated with worse outcomes after acute myocardial infarction(AMI).However,data regarding their prognostic value in the oldest old with AMI are ***,this study aimed to investigate the association of stress-related glycemic indicators with short-and long-term cardiovascular mortality(CVM)in the oldest old(≥80 years)with *** In this prospective study,a total of 933 consecutive old patients with AMI admitted to FuWai hospital(Beijing,China)were *** admission,ABG,SHR,and GG were assessed and all participants were classified according to their ***-Meier,restricted cubic splines(RCS),and multivariate Cox regression analyses were performed to evaluate the association between these glycemic indicators and CVM within 30 days and long-term *** During an average of 1954 patient-years of follow-up,a total of 250 cardiovascular deaths were ***-Meier analyses showed the lowest CVM in quartile 1 of ABG and in quartile 2 of SHR and *** adjusting for potential covariates,patients in quartile 4 of ABG,SHR,and GG had a respective 1.67-fold(95%CI:1.03-2.69;P=0.036),1.80-fold(95%CI:1.16-2.79;P=0.009),and 1.78-fold(95%CI:1.14-2.79;P=0.011)higher risk of long-term CVM risk compared to those in the reference groups(quartile 1 of ABG and quartile 2 of SHR and GG).Furthermore,RCS suggested a J-shaped relationship of ABG and a Ushaped association of SHR and GG with long-term ***,we observed similar associations of these acute glycemic parameters with 30-day *** Our data first indicated that SHR and GG consistently had a U-shaped association with both 30-day and longterm CVM among the oldest old with AMI,suggesting that they may be useful for risk stratification in this special population.

关键词： admitted infarction shaped

The prognostic value of collateral circulation in coronary chronic total occlusion underwent percutaneous coronary intervention

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Journal of Geriatric Cardiology 2024年第2期21卷 232-241页

作者： Xiao-Ying HU Wei-Xian YANG Chang-Dong GUAN Li-Hua XIE Ke-Fei DOU Yong-Jian WU Jin-Qing YUAN jie qian Yue-Jin YANG Shu-Bin QIAO Lei SONG Department of Cardiology Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina National Clinical Research Center for Cardiovascular Diseases BeijingChina Catheterization Laboratories Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina

BACKGROUND The prognostic value of coronary collateral circulation(CC)in patients undergoing chronic total occlusion(CTO)percutaneous coronary intervention(PCI)is *** purpose of the study was to assess the prognostic value of current two CC grading systems and their association with long-term outcomes in patients with CTO underwent *** We consecutively enrolled patients with single-vessel CTO underwent PCI between January 2010 and *** patients were categorized into well-developed or poor-developed collaterals group according to angiographic Werner's CC(grade 2 *** 0–1)or Rentrop(grade 3 *** 0–2)grading *** primary endpoint was 5-year cardiac *** Of 2452 enrolled patients,the overall technical success rate was 74.1%.Well-developed collaterals were present in686 patients(28.0%)defined by Werner's CC grade 2,and in 1145 patients(46.7%)by Rentrop grade *** to Werner's CC grading system,patients with well-developed collaterals had a lower rate of 5-year cardiac death compared with those with poordeveloped collaterals(1.6%vs.3.3%,P=0.02),those with suboptimal recanalization was associated with higher rate of 5-year cardiac death compared with optimal recanalization(4.7%vs.0.8%,P=0.01)and failure patients(4.7%vs.1.6%,P=0.12).However,the similar effect was not shown in Rentrop grading *** In patients with the single-vessel CTO underwent PCI,well-developed collaterals by Werner's CC definition were associated with lower rate of 5-year cardiac ***'s CC grading system had a greater prognostic value than Rentrop grading system in patients with CTO underwent PCI.

关键词： coronary collateral occlusion

“双减”背景下的校家社协同育人实践困境与突破机制——基于跨界邀请学习的视角

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中华家教 2024年第4期 5-12页

作者：钱洁南京晓庄学院教师教育学院南京师范大学家庭教育研究院南京211171

从跨界邀请学习的视角看,当前校家社协同育人实践仍存在着儿童立场缺失、教育资源闲置、行动不求变、育人空间压缩等价值、资源、行动和制度化实践困境。对此,本文提出设计邀请性学习环境、凝练学习主题、维持多元话语情景、培育主位文... 详细信息

从跨界邀请学习的视角看,当前校家社协同育人实践仍存在着儿童立场缺失、教育资源闲置、行动不求变、育人空间压缩等价值、资源、行动和制度化实践困境。对此,本文提出设计邀请性学习环境、凝练学习主题、维持多元话语情景、培育主位文化等校家社协同育人机制建构的实践进路。

关键词：跨界邀请学习协同育人扩展性学习

浅析陈志潜公共卫生实践对医学健康教育的启示——读《中国农村之医学——我的记述》

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中国初级卫生保健 2024年第6期38卷 26-27页

作者：钱捷中国医学科学院北京协和医学院群医学及公共卫生学院北京100730

陈志潜先生是我国著名的公共卫生学家,也是现代医学教育家。通过研读《中国农村之医学——我的记述》一书,我们发现,自20世纪30年代开始,陈志潜先生分别在南京晓庄、河北定县开展了一系列农村公共卫生探索与实践;之后创立医学院并担任... 详细信息

陈志潜先生是我国著名的公共卫生学家,也是现代医学教育家。通过研读《中国农村之医学——我的记述》一书,我们发现,自20世纪30年代开始,陈志潜先生分别在南京晓庄、河北定县开展了一系列农村公共卫生探索与实践;之后创立医学院并担任院长、教授,培养公共卫生人才,而医学健康教育一直是他作为公共卫生实践的重要手段,其中的一些理念至今仍有一定的实际意义。

关键词：陈志潜公共卫生实践医学健康教育

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平板式汽车制动检验台的使用探究

时代汽车 2024年第9期 187-189页

作者：钱杰青岛检验鉴定有限公司山东青岛266555

汽车制动性能检验是汽车安全技术检验的重要组成,也是汽车运行安全的基本保障。目前主要采用台式检验设备进行检验,其中平板式汽车制动检验台是运用较多的设备之一。在实际的机汽车制动性能检验工作中,由于检验人员对检验原理、检验标... 详细信息

汽车制动性能检验是汽车安全技术检验的重要组成,也是汽车运行安全的基本保障。目前主要采用台式检验设备进行检验,其中平板式汽车制动检验台是运用较多的设备之一。在实际的机汽车制动性能检验工作中,由于检验人员对检验原理、检验标准、设备使用等理解不够,导致出现使用不当、数据偏离等现象,不能真实反映汽车制动系统状况。如何正确使用平板式汽车制动检验台进行检验,是检验机构从业人员应该认真学习、领会的技能。下面笔者从汽车制动原理切入,描述汽车在检验台的测试过程,并根据实践总结影响检验台测试结果的因素,以及如何正确使用检验台。

关键词：汽车制动性能检验测量过程

机器学习预测食品重金属检测中铜离子对汞离子荧光信号的干扰

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食品与机械 2024年第5期40卷 62-66,153页

作者：宋方亮梁盈董界王雪洁钱洁中南林业科技大学食品科学与工程学院湖南长沙410004 水稻及副产物深加工国家工程研究中心分子营养分中心湖南长沙410004 中南大学湘雅药学院湖南长沙410013

目的:构建一个人工智能预测模型,在存在Cu^(2+)干扰的复杂食品检测环境下预测荧光探针对Hg^(2+)的选择性。方法:采用荧光探针技术结合7种先进经典的机器学习模型,预测分析存在Cu^(2+)干扰时探针对Hg^(2+)的选择性,并比较各模型的预测效... 详细信息

目的:构建一个人工智能预测模型,在存在Cu^(2+)干扰的复杂食品检测环境下预测荧光探针对Hg^(2+)的选择性。方法:采用荧光探针技术结合7种先进经典的机器学习模型,预测分析存在Cu^(2+)干扰时探针对Hg^(2+)的选择性,并比较各模型的预测效果,选择最优模型。结果:基于分子二维描述符(molecular 2D descriptors,Mol2D)和极端梯度提升算法成功建立了在交叉验证和测试集中准确度为0.786和0.810的高效模型,在Cu^(2+)干扰下准确预判Hg^(2+)的探针选择性。结论:该模型通过选择性预判对Hg^(2+)荧光分子探针的设计进行改进,使Hg^(2+)荧光探针的设计更加高效可靠。

关键词：汞离子检测荧光分子探针探针选择性机器学习化学信息学

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红螯螯虾不同养殖群体和选育群体遗传多样性及遗传结构分析

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农业生物技术学报 2024年第9期32卷 2112-2123页

作者：欧阳苗峰陈红林刘峰周焕楼宝钱豪杰钱伦湖州师范学院生命科学学院湖州 313002 浙江省农业科学院水生生物研究所杭州 310021 浙江省农业科学院水生生物研究所杭州 310021 浙江省农业科学院水生生物研究所杭州 310021 上海海洋大学水产与生命学院上海 201306 海宁市鸿海养殖有限公司海宁 314400 海宁市水产技术服务站海宁 314400

红螯螯虾(Cherax quadricarinatus)是一种世界性养殖的淡水经济虾类,目前在我国许多地区均有养殖.为了解我国红螯螯虾不同地区及人工选育群体遗传多样性和遗传结构,本研究分别利用15对和20对微卫星标记对10个不同地区红螯螯虾养殖群体和... 详细信息

红螯螯虾(Cherax quadricarinatus)是一种世界性养殖的淡水经济虾类,目前在我国许多地区均有养殖.为了解我国红螯螯虾不同地区及人工选育群体遗传多样性和遗传结构,本研究分别利用15对和20对微卫星标记对10个不同地区红螯螯虾养殖群体和3个世代选育群体进行遗传多样性分析,结果显示,10个养殖群体的平均等位基因数(number of alleles,Na)为5.867～6.867,平均有效等位基因数(effective number of alleles,Ne)为3.090～3.857,香农指数(shannon's diversity index,H')均大于1,平均观测杂合度(observed heterozygosity,Ho)和平均期望杂合度(expected heterozygosity,He)均大于0.5,平均多态信息含量(polymorphism information content,PIC)为0.531～0.595.此外,10个不同地区红螯螯虾养殖群体的基因流(number of migrants per generation,Nm)为 11.343～32.526,遗传分化指数(genetic differentiation coefficient,Fst)为 0.008～0.027,遗传距离(genetic distance,D)为 0.024～0.090,遗传相似系数(genetic similarity index,I)为0.914～0.977.基于D构建的聚类图显示,潮汕与南通、珠海、台湾和平湖群体聚为一个分支,无锡与淮安、海南、诸暨群体聚为一个分支,而汕尾群体单独聚为一个分支.分析3个世代的选育群体发现,其遗传多样性参数发生明显下降,其中,Ho从0.663下降到0.638,H'从1.449下降到1.372,Na从3.509下降到3.303,PIC从0.640下降到0.635,说明通过人工选育导致群体上述各项指标均有所降低.同时,随着选育世代数增加,I从0.961逐渐降低到0.931、D从0.044逐渐升高至0.07,而相邻世代间的I从0.957升高至0.960、Nm从26.262升高至29.895,Fst在渐次变小,其中,选育1代与选育2代间Fst值为0.009,而选育2代与选育3代群体间Fst值降为0.008,进一步说明累代人工选育导致世代间遗传相似性降低,遗传距离增加,世代间的遗传分化逐渐增大.以上研究结果表明,我国不同地区红螯螯虾群体无明显遗传分化,各地区红螯螯虾遗传多样性水平都较高,都可作为良种选育的基础群体;红螯螯虾选育群体经过3代选育后,遗传多样性水平有所降低,但仍处于较高水平,遗传变异与遗传分化水平较低,仍旧具有较强的选育潜力.本研究为红螯螯虾良种选育提供重要的理论依据.

关键词：红螯螯虾养殖群体选育群体遗传多样性遗传结构