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Reaction Mechanism of Actin ATP Hydrolysis Studied by QM/MM Calculations

Chemical Research in Chinese Universities 2024年第5期40卷 849-855页

作者： WANG Yiwen liN lirui XU li-Yan li en-min DONG Geng Department of Biochemistry and Molecular Biology Shantou University Medical CollegeShantou515041P.R.China Department of Bioinformatics Shantou University Medical CollegeShantou515041P.R.China Medical Informatics Research Center Shantou University Medical CollegeShantou515041P.R.China Key Laboratory of Molecular Biology in High Cancer Incidence Coastal Area of Guangdong Higher Education Institutes Shantou University Medical CollegeShantou515041P.R.China Cancer Research Center Shantou University Medical CollegeShantou515041P.R.China Guangdong Provincial Key Laboratory of Infectious Diseases and Molecular Immunopathology Shantou University Medical CollegeShantou515041P.R.China

Actin fibers are an important part of the cytoskeleton,providing vital support for the plasma *** function is driven by its ATPase(ATP:adenosine triphosphate)activity,i.e.,ATP+H_(2)O→ADP+*** seemingly simple reaction has attracted much attention because the hydrolysis of ATP provides energy to support life ***,the reaction mechanism of ATP hydrolysis in actin is not *** order to gain deep insights into the functions of actin,it is essential to elucidate the reaction mechanism of the actin ATP *** this paper,we have studied the reaction mechanism of the ATP hydrolysis in actin by the combined quantum mechanical and molecular mechanics(QM/MM)*** results show that 1)bond cleavage of the Pγ—OS of ATP and bond formation between oxygen of the lytic water and Pγatoms take place simultaneously,and this is the rate-limiting step of the hydrolysis;2)the proton on the lytic water transfers to the phosphate to form H_(2)P_(γ)O_(4)−via one bridge *** energy barrier of the complete reaction is 17.6 kcal/mol(1 kcal=4.184 kJ),which is in high agreement with the experimental value.

关键词： Actin Adenosine triphosphate(ATP)hydrolysis Quantum mechanical and molecular mechanics(QM/MM) Reaction mechanism

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磷酸化或乙酰化修饰使Fascin的促癌功能翻转

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中国生物化学与分子生物学报 2024年第5期40卷 674-684页

作者：李大嘉许丽艳程银伟李恩民汕头大学医学院生物化学与分子生物学教研室潮汕沿海地区高发肿瘤分子生物学广东省高校重点实验室广东汕头515041 汕头大学医学院肿瘤病理研究室广东汕头515041 汕头大学医学院肿瘤研究中心广东汕头515041 汕头市医学科学院肿瘤分子生物学研究室广东汕头515041

大量研究结果表明,食管鳞癌等恶性肿瘤中,Fascin异常高表达并发挥促癌功能,其与癌症患者的不良预后密切相关。近年来,包括本实验室在内,多家实验室的研究结果一致表明,磷酸化或乙酰化修饰可使Fascin的促癌功能翻转,犹如川剧中的“变脸... 详细信息

大量研究结果表明,食管鳞癌等恶性肿瘤中,Fascin异常高表达并发挥促癌功能,其与癌症患者的不良预后密切相关。近年来,包括本实验室在内,多家实验室的研究结果一致表明,磷酸化或乙酰化修饰可使Fascin的促癌功能翻转,犹如川剧中的“变脸”。最近,本室进一步研究发现,Fascin的翻译后修饰明显影响Fascin小分子抑制剂的抑癌效果,提示以Fascin为靶点的抗肿瘤药物研究应该将Fascin翻译后修饰状态纳入是否适合用药的评价体系中。为此,本文在系统评述Fascin促癌功能的基础上,重点讨论了翻译后修饰对Fascin功能的调控作用,以及翻译后修饰对Fascin小分子抑制剂抑癌功效的影响;同时还对相关领域针对Fascin的未来研究趋势进行了展望。

关键词： Fascin 蛋白质翻译后修饰肿瘤微丝成束蛋白抑制剂

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赖氨酰氧化酶LOXL2稳定性的理论计算研究

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中国生物化学与分子生物学报 2024年第5期40卷 685-695页

作者：林李锐林凯邹海鹰许丽艳李恩民东庚汕头大学医学院生物化学与分子生物学教研室广东汕头515041 汕头大学医学院生物信息学教研室广东汕头515041 汕头大学医学院医学信息学研究中心广东汕头515041 汕头大学医学院广东省沿海高发地区分子生物学重点实验室广东汕头515041 汕头大学医学院肿瘤研究中心广东汕头515041 汕头市医学科学院广东汕头515041

赖氨酰氧化酶LOXL2是一种依赖于铜离子的胺氧化酶,催化胶原蛋白和弹性蛋白的赖氨酸残基侧链发生氧化脱氨,发挥着稳固细胞外基质的作用。而稳定性是蛋白质的一个重要特性,直接影响蛋白质的分子动态及其正常功能发挥,这与人类的健康和疾... 详细信息

赖氨酰氧化酶LOXL2是一种依赖于铜离子的胺氧化酶,催化胶原蛋白和弹性蛋白的赖氨酸残基侧链发生氧化脱氨,发挥着稳固细胞外基质的作用。而稳定性是蛋白质的一个重要特性,直接影响蛋白质的分子动态及其正常功能发挥,这与人类的健康和疾病密切相关。然而,关于LOXL2的稳定性目前鲜有报道,哪些位点对其稳定性有显著影响尚不清楚。本研究采用冷冻电镜和Alphafold2的数据,建立LOXL2的全长结构,通过分子动力学模拟得到其优化构象。再通过4种方法(mCSM,PremPS,DeepDDG和FoldX),计算所有位点的稳定性属性,筛选出对稳定性有显性影响的位点(定义为关键位点)。结果表明,95个关键位点对LOXL2的稳定性具有显著影响,在5个结构域上的分布数量依次为14、13、8、11和26,而结构域间的连接肽段上也有23个关键位点。在这些关键位点中,类型及数量分别为Leu(24个)、Val(20个)、Ile(12个)、Trp(11个)、Phe(11个)、Tyr(6个)、Cys(6个)、Met(4个)和Arg(1个)。其中大部分关键位点(88个)为疏水性质,这与蛋白质折叠的主要力量为疏水作用的情况是一致的,而Cys两两成对,构成二硫键,对LOXL2的结构及功能发挥重要作用。讨论中,我们将预测结果与实验值进行比较,并用自由能微扰方法,对部分关键位点进行比较,从多方面论证此项工作的可信度。此项研究,可为靶向LOXL2的疾病治疗研究,提供重要指导。

关键词：赖氨酰氧化酶样2 稳定性分子动力学模拟计算预测吉布斯自由能

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Microstructure and texture evolution of Cu-Cr-Co-Ti alloys during the two-stage cryorolling

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Rare Metals 2024年第9期43卷 4535-4547页

作者： Jia-Jun Zhang Long-Jian li Zhi-Feng liu Zong-Ning Chen en-Yu Guo Hui-Jun Kang Ren-Geng li Tong-min Wang Key Laboratory of Solidification Control and Digital Preparation Technology(liaoning Province) School of Materials Science and EngineeringDalian University of TechnologyDalian 116024China Center of Hyper-Gravity Experimental and Interdisciplinary Research Zhejiang UniversityHangzhou 310058China Ningbo Institute of Dalian University of Technology Ningbo 315000China Key Laboratory for light-Weight Materials Nanjing Tech UniversityNanjing 210009China

This study entailed an investigation of the mechanical properties,microstructural and texture orientation evolutions of Cu-Cr-Co-Ti alloys prepared via twostage cryorolling and intermediate aging *** this end,X-ray diffraction and electron backscatter diffraction were *** results indicate that the two-stage cryorolling and intermediate aging treatments led to the development of profuse twin bundles and significantly enhanced the mechanical *** initial cryorolling led to coplanar slip and developed a strong Y({111})orientation,accelerating the formation of Goss({011})orientation and a Brass-type *** intermediate aging treatment relieved the restriction on dislocation slip and reoriented the grains toward the Copper({112})and Z({111})*** Z orientation,with a relatively high volume fraction,dominated the *** cryorolling intensified twinning and shear banding,transforming the Copper-type shear bands into Brass-type shear bands with rhomboidal prism *** areas inside the Brasstype shear bands exhibited a Y orientation,and the areas outside the shear bands exhibited a stable Brass-type *** evident decrease in the weighted Schmid factors demonstrated that the two-stage cryorolling and intermediate aging treatment can modify the texture evolution and aid the design of high-performance Cu alloys.

关键词： Copper alloys Two-stage cryorolling Macrotexture evolution Electron backscatter diffraction Schmid factor

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Pseudomonotonicity of Nonlinear Transformations on Euclidean Jordan Algebras

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Acta Mathematicae Applicatae Sinica 2024年第1期40卷 192-204页

作者： Yuan-min li School of Mathematics and Statistics Xidian UniversityXi’an710071China

In this paper, we have introduced the concepts of pseudomonotonicity properties for nonlinear transformations defined on Euclidean Jordan algebras. The implications between this property and other P-properties have been studied. More importantly, we have solved the solvability problem of the nonlinear pseudomonotone complementarity problems over symmetric cones.

关键词： Euclidean Jordan algebra nonlinear transformation complementarity problem pseudomonotone

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Factors influencing willingness to participate in ophthalmic clinical trials and strategies for effective recruitment

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International Journal of Ophthalmology(english edition) 2024年第1期17卷 157-163页

作者： Jia-en liang Meng-Yin liang en-en Zhang Yu-Ying Peng ling-ling Chen Jia-Yu Deng Ting lin Jun Fu Jia-Ni Zhang Shao-li li Fei li Hui-ming Xaio Wen-min Huang Yu-Hong liu State Key Laboratory of Ophthalmology Zhongshan Ophthalmic CenterSun Yat-sen UniversityGuangdong Provincial Key Laboratory of Ophthalmology and Visual ScienceGuangdong Provincial Clinical Research Center for Ocular DiseasesGuangzhou 510060Guangdong ProvinceChina

AIM:To explore the factors influencing individuals’willingness to participate in ophthalmic clinical ***:A questionnaire survey was conducted from January to April 2021 among patients and their family members at Zhongshan Ophthalmic Center,Sun Yat-sen University,in Guangzhou,*** survey gathered data on respondents’willingness,demographic and socioeconomic profiles,as well as their reasons and concerns regarding engagement in clinical ***:Of the 1078 residents surveyed(mean age 31.2±13.1y;65.8%females)in Guangzhou,749(69.5%)expressed a willingness to participate in future ophthalmic clinical *** characteristics associated with greater willingness included a younger age,lower annual income,higher education,prior participation experience,previous ophthalmic treatment,and a better understanding of clinical *** the exception of age,these characteristics were significantly linked to a higher *** primary barrier to participation,expressed by 64.8%of those willing and 54.4%of those unwilling,was“Uncertain efficacy”.In terms of motivations,the willing group ranked“Better therapeutic benefits”(35.0%),“Professional monitoring”(34.3%),and“Trust in healthcare professionals”(33.1%)as their top three reasons,whereas the unwilling participants indicated“Full comprehension of the protocol”(46.2%)as the key ***:This study reveals a substantial willingness to participate in ophthalmic clinical trials and demonstrates the predictive role of demographic and socioeconomic *** in motivators and concerns between willing and unwilling participants highlight the significance of tailored recruitment ***,the need for and trust in healthcare professionals stand out as powerful motivations,underscoring the importance of enhancing physician-patient relationships,adopting patient-centered communication approaches,and addressing individualized needs to improve accrual rates.

关键词： participation willingness recruitment strategy ophthalmic clinical trial

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Consistency of Tropospheric Water Vapor between Reanalyses and Himawari-8/AHI Measurements over East Asia

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Advances in Atmospheric Sciences 2024年第1期41卷 19-38页

作者： Di DI Jun li Yunheng XUE min min Bo li Zhenglong li Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters Nanjing University of Information Science and TechnologyNanjing 210044China Key Laboratory for Aerosol-Cloud-Precipitation China Meteorological AdministrationSchool of Atmospheric PhysicsNanjing University of Information Science and TechnologyNanjing 210044China FYSIC National Satellite Meteorological CenterChina Meteorological AdministrationBeijing 100081China Chengdu University of Information Science and Technology Chengdu 610225China School of Atmospheric Sciences and Guangdong Province Key laboratory for Climate Change and Natural Disaster Studies Sun Yat-sen University and Southern Laboratory of Ocean Science and EngineeringZhuhai 519082China Cooperative Institute for Meteorological Satellite Studies University of Wisconsin–MadisonMadison WI 53706WisconsinUSA Wuxi University Wuxi 214105China

High spatiotemporal resolution radiances from the advanced imagers onboard the new generation of geostationary weather satellites provide a unique opportunity to evaluate the abilities of various reanalysis datasets to depict multilayer tropospheric water vapor(WV),thereby enhancing our understanding of the deficiencies of WV in reanalysis *** on daily measurements from the Advanced Himawari Imager(AHI)onboard the Himawari-8 satellite in 2016,the bias features of multilayer WV from six reanalysis datasets over East Asia are thoroughly *** assessments show that wet biases exist in the upper troposphere in all six reanalysis datasets;in particular,these biases are much larger in ***,we find better depictions of WV in the middle troposphere than in the upper *** accuracy of WV in the ERA5 dataset is the highest,in terms of the bias magnitude,dispersion,and pattern *** characteristics of the WV bias over the Tibetan Plateau are significantly different from those over other parts of East *** addition,the reanalysis datasets all capture the shift of the subtropical high very well,with ERA5 performing better overall.

关键词： AHI reanalysis dataset multilayer water vapor assessment radiative transfer model

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Boost VS_(2) electrochemical reactive kinetics by regulating crystallographic planes and coupling carbon matrix for high performance sodium-ion storage

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Rare Metals 2024年第1期43卷 98-112页

作者： min Zeng ming-Shan Wang lin Chen en-Zhi li Zhen-liang Yang Dan Zhou Hai-Jiao Xie Jun-Chen Chen Zhi-Yuan Ma Bing-Shu Guo Bo Yu Xing li School of New energy and Materials Southwest Petroleum UniversityChengdu 610500China energy Storage Research Institute Southwest Petroleum UniversityChengdu 610500China Institute of Materials China Academy of Engineering PhysicsMianyang 621908China Beijing Advanced Innovation Center for Materials Genome engineering University of Science and TechnologyBeijingBeijing 100083China Hangzhou Yanqu Information Technology Co. Ltd.Hangzhou 310003China

Vanadium disulfide(VS_(2)) as a typical two-dimensional transition metal chalcogenide has excellent competitiveness for sodium-ion storage due to its wide layer spacing(0.575 nm),high theoretical capacity of 932mAh·g^(-1) originating from multi-electron electrochemical ***,continuous sodiation process accompanied by crystal structural evolution and collapse cause rapid capacity ***,novel few-layer VS_(2)nanosheets with open(001) crystal planes are in-situ constructed on reduced graphene oxide to solve these issues mentioned *** indicates that few-layer VS_(2)provides more Na^(+) storage activity due to the low Na^(+)surface migration energy barrier on exposed crystal(001)*** flexible and high electronic conductivity of carbon matrix also effectively builds multi-level buffer structure and electron transport kinetics to boost the Na^(+)insertion/conversion reactive activity on VS_(2) as well as Na^(+) pseudocapacitance storage kinetics on edges and defects of nano *** coupling effects result in high rate capability and long cycling stability as a battery/capacitor *** delivers conspicuous high energy density of 81 and 40 Wh·kg^(-1) at power density of 118 and 10,286W·kg^(-1),as well as 80% energy retention rate after 5000cycles,confirming its great application potential in sodiumbased storage devices.

关键词： Vanadium disulfide Reduced graphene oxide Anode Sodium-ion battery Sodium-ion capacitor

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Experimental and numerical simulation study on the erosion behavior of the elbow of gathering pipeline in shale gas field

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Petroleum Science 2024年第2期21卷 1257-1274页

作者： en-Bin liu Shen Huang Ding-Chao Tian Lai-min Shi Shan-Bi Peng He Zheng Petroleum engineering School Southwest Petroleum UniversityChengdu 610500SichuanChina Chongqing Natural Gas Sales Center Natural Gas BranchSinopecChongqing400023China Zhejiang Zheneng Natural Gas Operation Co. Ltd.Hangzhou 310000ZhejiangChina School of Civil engineering and Architecture Southwest Petroleum UniversityChengdu 610500SichuanChina Louisiana Tech Univ Trenchless Technol Ctr599 Dan Reneau DrRustonLA71270USA Southwest Oil and Gas Field Branch Natural Gas Research Institute Chengdu 610213SichuanChina

During the production period of shale gas, proppant particles and rock debris are produced together,which will seriously erode the elbows of gathering pipelines. In response to this problem, this paper takes the elbow of the gathering pipeline in the Changning Shale Gas Field as an example to test the erosion rate and material removal mechanism of the test piece at different angles of the elbow through experiments and compares the four erosion models with the experimental results. Through analysis, it is found that the best prediction model for quartz sand-carbon steel erosion is the Oka model. Based on the Oka model, FLUenT software was used to simulate and analyze the law of erosion of the elbow of the gas gathering pipeline under different gas flow velocities, gas gathering pressure, particle size, length of L1,and bending directions of the elbow. And a spiral pipeline structure is proposed to reduce the erosion rate of the elbow under the same working conditions. The results show that this structure can reduce erosion by 34%.

关键词： Shale gas Gas gathering pipeline Elbow Erosion CFD

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The OsCLV2s-OsCRN1 co-receptor regulates grain shape in rice

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Journal of Genetics and Genomics 2024年第7期51卷 691-702页

作者： Xingxing li Meng-en Wu Juncheng Zhang Jingyue Xu Yuanfei Diao Yibo li National Key Laboratory of Crop Genetic Improvement and National Centre of Plant Gene Research(Wuhan) Huazhong Agricultural UniversityWuhanHubei 430070China Hubei Hongshan Laboratory WuhanHubei 430070China

The highly conserved CLV–WUS negative feedback pathway plays a decisive role in regulating stem cell maintenance in shoot and floral meristems in higher plants,including Arabidopsis,rice,maize,and ***,we find significant natural variations in the OsCLV2c,OsCLV2d,and OsCRN1 loci in a genome-wide association study of grain shape in ***2a,OsCLV2c,OsCLV2d,and OsCRN1 negatively regulate grain length–width ratio and show distinctive geographical distribution,indica–japonica differentiation,and artificial selection ***,OsCLV2a and OsCRN1 interact biochemically and genetically,suggesting that the two components function in a complex to regulate grain shape of ***,the genetic contributions of the haplotypes combining OsCLV2a,OsCLV2c,and OsCRN1 are significantly higher than those of each single gene alone in controlling key yield *** findings identify two groups of receptor-like kinases that may function as distinct co-receptors to control grain size in rice,thereby revealing a previously unrecognized role of the CLV class genes in regulating seed development and proposing a framework to understand the molecular mechanisms of the CLV–WUS pathway in rice and other crops.

关键词： Rice Grain shape OsCLV2s OsCRN1 Natural variations Indica-japonica differentiation

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