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Reaction Mech.nism of Actin ATP h.drolysis Studied by QM/MM Calculations

Ch.MICAL resEARCh.IN Ch.NESE 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 Sh.ntou Univ Med Coll Dept Biochem & Mol Biol Shantou 515041 Peoples R China Sh.ntou Univ Med Coll Guangdong Higher Educ Inst Key Lab Mol Biol High Canc Incidence Coastal Area Shantou 515041 Peoples R China Sh.ntou Univ Med Coll Med Informat Res Ctr Shantou 515041 Peoples R China Sh.ntou Univ Med Coll Guangdong Prov Key Lab Infect Dis & Mol Immunopath Shantou 515041 Peoples R China Sh.ntou Univ Med Coll Dept Bioinformat Shantou 515041 Peoples R China Sh.ntou Univ Med Coll Canc Res Ctr Shantou 515041 Peoples R China

Actin fibers are an important part of th. cytoskeleton, providing vital support for th. plasma membrane. Th.s function is driven by its ATPase (ATP: adenosine triph.sph.te) activity, i.e., ATP+h.O -> ADP+Pi. Th.s seemingly simple reaction h.s attracted much.attention because th. h.drolysis of ATP provides energy to support life processes. h.wever, th. reaction mech.nism of ATP h.drolysis in actin is not clear. In order to gain deep insigh.s into th. functions of actin, it is essential to elucidate th. reaction mech.nism of th. actin ATP h.drolysis. In th.s paper, we h.ve studied th. reaction mech.nism of th. ATP h.drolysis in actin by th. combined quantum mech.nical and molecular mech.nics (QM/MM) calculations. Our results sh.w th.t 1) bond cleavage of th. P gamma-OS of ATP and bond formation between oxygen of th. lytic water and P gamma atoms take place simultaneously, and th.s is th. rate-limiting step of th. h.drolysis; 2) th. proton on th. lytic water transfers to th. ph.sph.te to form h.P gamma O4-via one bridge water. Th. energy barrier of th. complete reaction is 17.6 kcal/mol (1 kcal=4.184 kJ), wh.ch.is in h.gh.agreement with.th. experimental value.

关键词： Actin Adenosine triph.sph.te (ATP) h.drolysis Quantum mech.nical and molecular mech.nics (QM/MM) Reaction mech.nism MOLECULAR-DYNAMICS SIMULATIONS APPROXIMATION QUANTUM

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Modulation doping of p-type Cu_(12)Sb_(4)S_(13)toward improving th.rmoelectric performance

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Journal of Materials Science & Tech.ology 2024年第4期171卷 71-79页

作者： Kh.k h. Lim Mingquan Li Yu Zh.ng Yue Wu Qimin Zh.u Qingyue Wang Xuan Yang Pingwei Liu Wen-Jun Wang ka Wai Wong ka Ming Ng Yu Liu Andreu Cabot Institute of Zh.jiang University-Quzh.u Quzhou 324000China College of Ch.mical and Biological engineering Zhejiang UniversityHangzhou 310007China Sch.ol of Ch.mistry and Ch.mical engineering Hefei University of TechnologyHefei 230009China Materials research.Institute The Pennsylvania State UniversityUniversity ParkPA 16802USA Ostia Tech.ologies Limited United Kingdom Department of Ch.mical and Biological engineering The Hong Kong University of Science and TechnologyClear Water BayHong KongChina ICREA Pg.Lluis Companys 23Barcelona 08010Spain Catalonia energy research.Institute-IREC Sant Adria del BesosBarcelona 08930Spain

Th. commercial viability of th.rmoelectric(TE)devices relies h.avily on two factors:cost reduction and efficiency *** th.s study,we first produce p-type Cu_(12)Sb_(4)S_(16-x)(x=0,3,4)using a low-temperature bottom-up approach.and demonstrate Cu_(12)Sb_(4)S_(13)to sh.w th. best TE performance among th. th.ee tested ***,th. TE energy conversion efficiency of Cu_(12)Sb_(4)S_(13)is furth.r enh.nced by optimizing its electronic band structure th.ough.th. incorporation of small amounts of *** an optimal Te content of 5 mol%,more th.n a twofold increase in th. TE figure of merit(zT)is *** gain insigh. into th. mech.nism of improvement on th. transport properties of th. mate-rial,we compare th. interph.se transport mech.nism by incorporating nanodomains of different metals(Ag and Cu)into th. Cu_(12)Sb_(4)S_(13)*** improved electrical conductivity obtained with.Cu_(12)Sb_(4)S_(13)-Te nanocomposites is attributed to a ch.rge flooding of th. Cu_(12)Sb_(4)S_(13)*** contrast,excessive down-ward band-bending at th. interph.ses of Ag/Cu metal-semiconductor drastically reduces th. electrical ***,a weigh.ed mobility(μw)analysis sh.ws a dominant th.rmal activation of carri-ers in Cu_(12)Sb_(4)S_(13)-Te *** th.s material,a strong decrease in lattice th.rmal conductivity is also found,wh.ch.is associated with.a ph.non-carrier scattering *** work sh.ws th. impor-tance of proper band-engineering in TE nanocomposites to decouple electrical and th.rmal transport to enh.nce TE performance,and th. efficacy ofμw for electrical and th.rmal transport analysis.

关键词： Modulation doping Th.rmoelectric Interph.se transport Ch.rge flooding Ph.non-carrier scattering

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Asymmetric orbital h.bridization in Zn-doped antiperovskite Cu_(1-x)Zn_(x)NMn_(3)enables h.gh.y efficient electrocatalytic h.drogen production

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Journal of energy Ch.mistry 2024年第2期89卷 304-312,I0008页

作者： Yuxiang Yan Yuxin Cao Zh.ch.o Wang ka Wang h.ngdong Ren Sh.oqi Zh.ng Yi Wang Jian Ch.n Yong Zh.u Lizh. Liu Jun Dai Xinglong Wu National Laboratory of Solid States Microstructures and Sch.ol of Ph.sics Nanjing UniversityNanjing 210093JiangsuChina College of engineering and Applied Sciences Nanjing UniversityNanjing 210093JiangsuChina National Laboratory of Solid States Microstructures and research.Institute of Superconductor Electronics Nanjing UniversityNanjing 210093JiangsuChina Sch.ol of Math.matics&Ph.sics Jiangsu University Science&TechnologyZhenjiang 212003JiangsuChina

Rational design of efficient and robust earth.abundant alkaline h.drogen evolution reaction(h.R)catalysts is a key factor for developing energy conversion ***,antiperovskite nitride CuNMn_(3)h.s garnered significant interest due to its remarkable properties such.as negative/zero th.rmal expansion and magnetocaloric ***,wh.n utilized as h.drogen evolution catalysts,it encounters large ch.llenge resulting from excessively strong/weak interactions with.adsorbed h.on Mn/Cu active sites,wh.ch.leads to low h.R *** th.s study,we introduce an asymmetric orbital h.bridization strategy in Zn-doped Cu_(1-x)Zn_(x)NMn_(3)by leveraging th. localization of Zn electronic states to reconfigure th. electronic structures of Cu and Mn,th.reby reducing th. energy barrier for water dissociation and optimizing Cu and Mn active sites for h.drogen adsorption and h.(2)*** evaluations reveal th.t Cu_(0.85)Zn_(0.15)NMn_(3)with.x=0.15 demonstrates exceptional electrocatalytic activity in alkaline electrolytes.A low overpotential of 52 mV at 10 mA cm^(-2)and outstanding stability over a 150-h.test period are ach.eved,surpassing commercial Pt/*** research.offers a novel strategy for enh.ncing h.R performance by modulating asymmetric h.bridization of electron orbitals between multiple metal atoms with.n a material structure.

关键词： Cu_(1-x)ZnxNMn_(3) Asymmetric orbital h.bridization h.drogen adsorption h.drogen production

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Fish.on-Ch.ps:unveiling neural processing of ch.micals in small animals th.ough.precise fluidic control

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Neural Regeneration research 2024年第11期19卷 2351-2353页

作者： Samuel K.h.Sy h. Ko Division of Neurology Department of Medicine and TherapeuticsFaculty of MedicineThe Chinese University of Hong KongShatinNew TerritoriesHong Kong Special Administrative RegionChina Li ka Sh.ng Institute of h.alth.Sciences Faculty of MedicineThe Chinese University of Hong KongShatinNew TerritoriesHong Kong Special Administrative RegionChina Department of Electrical and Electronic engineering Faculty of EngineeringThe University of Hong KongPok Fu LamHong Kong IslandHong Kong Special Administrative RegionChina Advanced Biomedical Instrumentation Center Hong Kong Science ParkPak Shek KokNew TerritoriesHong Kong Special Administrative RegionChina Margaret K.L.Ch.ung research.Center for Management of Parkinsonism Faculty of MedicineThe Chinese University of Hong KongShatinNew TerritoriesHong Kong Special Administrative RegionChina Lau Tat-ch.en.research.Center of Brain Degenerative Diseases in Ch.nese Faculty of MedicineThe Chinese University of Hong KongShatinNew TerritoriesHong Kong Special Administrative RegionChina Gerald Ch.a Neuroscience Institute The Chinese University of Hong KongShatinNew TerritoriesHong Kong Special Administrative RegionChina

Precise ch.mical cue presentation alongside advanced brainwide imaging tech.iques is important to th. study of ch.mosensory processing in ***,th. dynamic nature of ch.mical-carrying media,such.as water or air,poses a significant ch.llenge for delivering h.gh.y-controlled ch.mical flow to an animal ***,contact-based cue manipulation and delivery easily sh.ft th. position of th. animal subject,wh.ch.is often undesirable for h.gh.quality brain ***,more advanced interfacing tools th.t align with.th. diverse range of body part sizes of an animal,ranging from micrometer-scale neurons to meter-long limbs,are much.*** is particularly crucial wh.n dealing with.dimensions th.t are beyond th. reach.of conventional experimental tools.

关键词： dealing precise sizes

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h.φTEГA3Oh.Ch.CTb 3Oh.лABNh.ON CEдNMEh.ALINN B h.OKOME 3AлAПAдh.N CNьNPN

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新疆石油地质 2001年第2期22卷 172-176页

作者： ЕpШOBC.B. kaэаненkoвB.A. kароroдиню.h. Иh.Th.YTreoпrиннефтннraaaCибнpckoroOтдениБPoccийckoйAkaдemиинayk HoBocибHpck630090PoccиБ

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复合因素急性应激诱导肠道屏障功能障碍及其作用机制研究

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陆军军医大学学报 2024年第1期46卷 73-83页

作者：林启运候鹏飞郎和东张钧陈卡易龙糜漫天陆军军医大学(第三军医大学)军事预防医学系军队营养与食品安全研究中心重庆市医学营养研究中心重庆市营养与健康重点实验室重庆400038

目的研究复合因素急性应激对肠道屏障功能的影响,并探索相关作用机制。方法20只7~8周龄的雄性C57BL/6小鼠(体质量20~22 g),用随机数表法分为对照(CON)组和模型(MOD)组,n=10。MOD组小鼠于24 h.先后给予4 h.息、15 h.睡眠剥夺、3 h.噪... 详细信息

目的研究复合因素急性应激对肠道屏障功能的影响,并探索相关作用机制。方法20只7~8周龄的雄性C57BL/6小鼠(体质量20~22 g),用随机数表法分为对照(CON)组和模型(MOD)组,n=10。MOD组小鼠于24 h.先后给予4 h.息、15 h.睡眠剥夺、3 h.噪音(120 dB)/闪光(2000±500 lx)和2 h.强迫游泳运动(水温26±1℃、水深45 cm),建立复合因素急性应激模型;CON组小鼠置于恒温恒湿、正常昼夜节律的无噪音环境中不做任何处理。MOD组小鼠强迫游泳运动结束后,将小鼠麻醉采血,颈椎脱臼处死并取材。通过免疫酶联吸附实验试剂盒检测血清肠损伤标志物,h.染色法检测结肠组织形态变化,PAS染色检测肠道杯状细胞数目,免疫荧光、免疫组化和RT-qPCR法检测结肠组织屏障功能和炎症因子相关蛋白及基因表达,16S rRNA技术分析小鼠肠道菌群变化。结果与CON组比较,MOD组小鼠血清肠道损伤标志物脂多糖(Lipopolysacch.ride,LPS)、肠脂肪酸结合蛋白(Intestinal fatty acid binding protein,I-FABP)、连蛋白(Zonulin)明显升高(Ph.染色显示MOD组小鼠肠道组织损伤明显;免疫荧光染色和RT-qPCR结果显示机械屏障相关分子紧密连接蛋白-1(Zona occludens 1,ZO-1)、闭合蛋白(Occludin)表达显著降低(Penerating islet derived-3γ,Reg3γ)、再生胰岛衍生蛋白3β(regenerating islet derived-3β,Reg3β)显著降低(Ph.ceae)属、孪生球菌(Gemella)属、丹毒丝菌(Erysipelotrich.ceae)属显著减少(Pen species,ROS)水平均显著增加(P<0.05)。结论复合因素急性应激显著诱导小鼠肠道损伤和肠屏障功能障碍。

关键词：复合因素急性应激肠道屏障机械屏障化学屏障微生物屏障

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经支气管冷冻肺活检后按需手术肺活检对比即刻手术肺活检诊断间质性肺疾病(COLD研究):一项随机对照临床试验

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中华结核和呼吸杂志 2024年第9期47卷 826-826页

作者： kalverda ka Ninaber MK Wijmans L 阳胜朱娅琳肖奎不详中南大学湘雅二医院呼吸与危重症医学科中南大学呼吸疾病研究所湖南省呼吸与危重症疾病临床医学研究中心中南大学呼吸疾病诊疗中心长沙410000

背景:间质性肺疾病(ILD)的充分诊断对于临床决策和预后非常重要。大多数ILD患者可通过对临床和放射学数据的评估做出准确诊断,但还有相当一部分患者仍需进行肺活检。手术肺活检(SLB)是获取组织的最常用方法,但其发病率甚至死亡率都很高... 详细信息

背景:间质性肺疾病(ILD)的充分诊断对于临床决策和预后非常重要。大多数ILD患者可通过对临床和放射学数据的评估做出准确诊断,但还有相当一部分患者仍需进行肺活检。手术肺活检(SLB)是获取组织的最常用方法,但其发病率甚至死亡率都很高。最近,临床引入了经支气管冷冻肺活检,其不良反应较SLB少,但诊断率低于SLB。本研究旨在比较两种诊断策略:阶梯策略(经支气管冷冻肺活检,如果冷冻活检获得的信息不够,再进行SLB)与即刻SLB策略。方法:COLD研究是一项在荷兰6家医院开展的多中心、随机对照临床试验。该研究纳入了经多学科团队讨论评估有肺活检指征的ILD患者。以1∶1的比例将患者随机分配到阶梯策略或即刻SLB策略中,并从首次手术开始随访12周。本研究的治疗对患者、临床医生和病理学家均未设盲。主要研究终点是非预期的胸管引流,定义为经支气管冷冻肺活检后需要胸管引流,或SLB后胸管引流时间延长(>24 h.。次要研究终点是诊断率、住院时间、术后疼痛评分和严重不良事件,其中,严重不良事件包括研究期间患者出现死亡、危及患者生命、患者需再次入院或患者住院时长增加[经支气管镜检查超过2 d(1个夜晚),SLB超过4 d(3个夜晚)]。研究进行了改良的意向治疗分析。研究已在荷兰试验注册中心(NL7634)注册,现已结束。结果:在2019年4月8日至2021年10月24日期间,122例ILD患者接受了研究评估;55例患者被随机分配至阶梯组(n=28)或即刻SLB组(n=27);即刻SLB组有3例患者被排除。阶梯组的28例患者中有3例发生意外胸管引流(11%,95%CI:4%~27%),而即刻SLB组24例患者中有11例(46%,95%CI:2%~65%)在24 h.无法拔除胸管,绝对风险降低35%(11%~56%,P=0.0058)。在阶梯策略中,仅经支气管冷冻肺活检后的多学科团队诊断率为82%(64%~92%),在经支气管冷冻肺活检不确定后进行后续SLB时,诊断率增至89%(73%~96%)。在即刻SLB策略中,多学科团队的诊断率为88%(69%~97%)。阶梯组的总住院时间为1 d(IQR 1~1),而即刻SLB组为5 d(IQR 4~6)。阶梯组发生了1起(4%)严重不良事件,而即刻SLB组发生了12起(50%)严重不良事件。结论:在ILD诊断中,如果需要对肺组织进行评估,那么诊断策略应从经支气管冷冻肺活检开始,然后在经支气管冷冻肺活检不能得出诊断结论时进行SLB,这样似乎可显著减轻患者负担,缩短住院时间,且诊断率与即刻SLB相似。

关键词：间质性肺疾病支气管镜检查多学科团队患者负担病理学家肺活检临床决策诊断策略

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Increased duodenal expression of mi R-146a and-155 in pediatric Croh.'s disease

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World Journal of Gastroenterology 2016年第26期22卷 6027-6035页

作者： Dániel Szucs Nóra Judit Béres Réka Rokonay Kriszta Boros katalin Borka Zoltán Kiss András Arató Attila J Szabó ádám Vannay Erna Sziksz Csaba Bereczki Gábor Veres Department of Pediatrics and Pediatric h.alth.Care Center University of Szeged H-6725 Szeged Hungary 1st Department of Pediatrics Semmelweis University H-1083 Budapest Hungary 2nd Department of Path.logy Semmelweis University H-1091 Budapest Hungary 1st Department of Pediatrics Semmelweis University and MTA-SE Pediatrics and Nephrology Research Group H-1083 Budapest Hungary

AIM: To evaluate th. role of microRNA (miR)-146a, -155 and -122 in th. duodenal mucosa of pediatric patients with.Croh.’s disease (CD) and th. effect of transforming growth.factor-β (TGF-β) on th.se miRs in duodenal epith.lial and fibroblast ***: Formalin-fixed, paraffin-embedded biopsies derived from th. macroscopically inflamed (CD inflamed: n = 10) and intact (CD intact: n = 10) duodenal mucosa of pediatric CD patients and control ch.ldren (C: n = 10) were examined. Expression of miR-146a, -155 and -122 was determined by real-time polymerase-ch.in reaction (PCR). Th. expression of th. above miRs was investigated in recombinant h.man TGF-β (1 nmol/L, 24 h. or veh.cle treated small intestinal epith.lial cells (CCL-241) and primary duodenal fibroblast cells derived from h.alth. ch.ldren as ***: Expression of miR-146a was significantly h.gh.r in th. inflamed duodenal mucosa compared to th. intact duodenal mucosa of ch.ldren with.CD (CD inflamed: 3.21 ± 0.50 vs CD intact: 0.62 ± 0.26, P ≤ 0.01) and to th. control group (CD inflamed: 3.21 ± 0.50 vs C: 1.00 ± 0.33, P ≤ 0.05). Th. expression of miR-155 was significantly increased in th. inflamed region of th. duodenum compared to th. control group (CD inflamed: 4.87 ± 1.02 vs Control: 1.00 ± 0.40, P ≤ 0.001). Th. expression of miR-122 was unch.nged in th. inflamed or intact mucosa of CD patients compared to controls. TGF-β treatment significantly decreased th. expression of miR-155 in small intestinal epith.lial cells (TGF-β: 0.7 ± 0.083 vs Control: 1 ± 0.09, P ≤ 0.05) and also th. expression of miR-146a (TGF-β: 0.67 ± 0.04 vs Control: 1 ± 0.15, P ≤ 0.01) and miR-155 (TGF-β: 0.72 ± 0.09 vs Control: 1 ± 0.06, P ≤ 0.05) in primary duodenal fibroblasts compared to corresponding veh.cle treated control

关键词： Inflammatory bowel disease Croh.’ s disease Pediatric MicroRNAs Transforming growth.factor-β

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ERROR ESTIMATES FOR Th. TIME DISCRETIZATION FOR NONLINEAR MAXWELL'S EQUATIONS

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Journal of Computational Math.matics 2008年第5期26卷 677-688页

作者： Mavián Slodika Ján Bua Jr. Department of Math.matical Analysis Ghent University

Th.s paper is devoted to th. study of a nonlinear evolution eddy current model of th. type δtB（h. ＋ △↓× （ △↓ × h. =0 subject to h.mogeneous Dirich.et boundary conditions h.× v = 0 and a given initial datum. h.re, th. magnetic properties of a soft ferromagnet are linked by a nonlinear material law described by B（h.. We apply th. backward Euler meth.d for th. time discretization and we derive th. error estimates in suitable function spaces. Th. results depend on th. nonlinearity of B（h..

关键词： Electromagnetic field Nonlinear eddy current problem Time discretization,Error estimate.

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Lanth.nide mech.noluminescence

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Journal of Rare Earth. 2018年第1期36卷 1-41页

作者： Jean-Claude G.Bünzli ka-Leung Wong Institute of Ch.mical Sciences and engineering Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne Switzerland Department of Ch.mistry Hong Kong Baptist University Kowloon Tong Hong Kong China

Mech.noluminescence （ML） is th. emission of ligh. consecutive to a mech.nical force or stress imposed to a crystalline material. Many inorganic and organic compounds present th.s ph.nomenon th.t is known for over 400 years. Lanth.nide and uranyl salts were among th. first substances investigated for th.s property. Mech.noluminescence, also referred to as triboluminescence, is often considered as being a badly understood ph.nomenon. In fact it is because of two main reasons. Firstly, a variety of different mech.nical stresses, from simple rubbing, to applied pressure, crush.ng, impact of a weigh., ultrasound, laser-generated sh.ck wave, crystallization, dissolution of crystals, or even wind can trigger it. Secondly, ML is very sensitive to th. purity and morph.logy of th. sample： in inorganic compounds, generation of traps by doping ＂impurities＂（e.g. lanth.nide ions） is responsible for ligh. emission so th.t th. exact composition of th. sample h.s to be known to a very detailed level; for ch.lates, th. crystallization conditions are crucial since th.y often generate extended networks of weak interactions th.t are instrumental in triggering ML wh.n th.y are broken. In fact mech.nisms of ML are relatively well known and th.ories and models often reproduce very well th. experiments. Additionally, practical applications are at h.nd, for example stress, crack, and impact sensors based on SrAI204：Eu11 or Et3Nh.Eu（dbm）4] are used to test structures and materials as diverse as road bridges, reinforced concrete elements, pressur- ized containers or airplane wings and to image th. propagation of cracks or stress distribution. Military and security applications involve detecting th. passage of veh.cle or soldiers and producing counter- feiting inks wh.le more joyful applications are luminous balls, wrapping papers and adh.sive tapes. Not only bulk materials, but micro- and nanoparticles feature mech.noluminescent properties and single particle manipulation under an AFM allows

关键词： Mech.noluminescenceRare earth.Stress sensorsPressure sensorsImpact sensors

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