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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： Hwanyeol Park Yunseok kim Seulwon Choi Ho Jun kim Department of Display Materials Engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea Department of Mechanical Engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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Cytoprotective effects of Morinda offucinalis against hydrogen peroxide-induced oxidative stress in Leydig TM3 cells

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Asian Journal of Andrology 2008年第4期10卷 667-674页

作者： Mun-Seog Chang Won-nam kim Woong-Mo Yang Hyu-Young kim Ji-Hoon Oh Seong-Kyu Park Department of Prescriptionology College of Oriental Medicine Kyung Hee University Seoul 130-701 Korea

Aim： To investigate the antioxidant effects of Morinda officinalis （Morindae radix, MR） on H2O2-induced oxidative stress in cultured mouse TM3 Leydig cells. Methods： We carried out 2,2-diphenyl-1-picrylhydrazyl free radical scavenging, 3-（4,5-dimethylthiazol-2-yl）-2,5-diphenyltetrazolium bromide, lipid peroxidation, testosterone enzyme immunoassay, superoxide dismutase （SOD）, and catalase （CAT） assays in Leydig TM3 cells. Results： MR showed a 47.8% 2,2-diphenyl-1-picrylhydrazyl radical scavenging effect in TM3 cells with no significant cytotoxicity. Oxidative stress was induced in TM3 cells with 100 μmol H2O2, and treatment of the cells with 250 μg/mL MR showed the most significant protective effect （64%, P 〈 0.001） in the cell viability assay with a decreased lipid peroxidation level （1.75 nmol/mg protein, P 〈 0.05）, increased testosterone production （43.5 pg/mL）, and improvements in SOD activity （7.49 units of SOD/mg protein, P 〈 0.001） and CAT activity （74.6 units of CAT/mg protein, P 〈 0.001）. Conclusion： These findings indicate that MR, as an antioxidant, protects functions of cultured mouse TM3 Leydig cells from H2O2-induced oxidative stress.

关键词： Morindae radix Leydig cell testosterone hydrogen peroxide antioxidant

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挤压工艺制造铜基复合材料的力学性能（英文）

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Transactions of Nonferrous Metals Society of China 2016年第10期26卷 2679-2686页

作者： Ji-Hun PAK Gwi-nam kim Sung-Gu HWANG Beom-Su kim Jung-Pil NOH Sun-Chul HUH Department of Mechanical and Precision Engineering Gyeongsang National University Department of Mechanical System Engineering Gyeongsang National University Department of Mechanical and Energy Engineering Gyeongsang National University

碳纳米管因具有优异的电学、力学和热力学性能而被应用于各个领域。利用挤压工艺球磨Cu-CNT粉末制造复合材料,根据CNT的含量评估Cu-CNT复合材料的力学性能。采用行星式球磨机在500 r/min下混合分散CNT(1%,5%和10%)、铜(d=100 nm)、氧化... 详细信息

碳纳米管因具有优异的电学、力学和热力学性能而被应用于各个领域。利用挤压工艺球磨Cu-CNT粉末制造复合材料,根据CNT的含量评估Cu-CNT复合材料的力学性能。采用行星式球磨机在500 r/min下混合分散CNT(1%,5%和10%)、铜(d=100 nm)、氧化锆球(90 g)和乙醇(20 m L)5 min。用铜制造直径50 mm、长100 mm的坯锭,在单轴压力下将复合材料粉末填入坯锭。在挤压过程中,坯锭在880°C下加热1 h后,坯锭负载200 t,得到圆棒状样品。采用粒度分布仪测量复合材料的粒度,同时采用SEM观察挤压样品的表面组织。使用压痕仪测量的力学性能随着CNT含量的增加而提高。Cu-CNTs复合材料的屈服强度、抗拉强度和硬度明显提高。

关键词：碳纳米管挤压球磨压痕基体力学性能显微组织 carbon nanotube (CNT)

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COVID-19-activated SREBP2 disturbs cholesterol biosynthesis and leads to cytokine storm

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Signal Transduction and Targeted Therapy 2020年第1期5卷 910-920页

作者： Wonhwa Lee June Hong Ahn Hee Ho Park Hong nam kim Hyelim kim Youngbum Yoo Hyosoo Shin Kyung Soo Hong Jong Geol Jang Chun Gwon Park Eun Young Choi Jong-Sup Bae Young-Kyo Seo Aging Research Center Korea Research Institute of Bioscience and BiotechnologyDaejeon 34141Republic of Korea Division of Pulmonology and Allergy Department of Internal MedicineCollege of MedicineYeungnam University and Regional Center for Respiratory DiseasesYeungnam University Medical CenterDaegu 42415Republic of Korea Department of Biotechnology and Bioengineering Kangwon National UniversityChuncheonGangwon-do 24341Republic of Korea Center for BioMicrosystems Brain Science InstituteKorea Institute of Science and Technology(KIST)Seoul 02792Republic of Korea Division of Bio-Medical Science and Technology KIST SchoolKorea University of Science and TechnologySeoul 02792Republic of Korea College of Pharmacy Chungnam National UniversityDaejeon 34134Republic of Korea Department of Biomedical Engineering SKKU Institute for ConvergenceSungkyunkwan University(SKKU)SuwonRepublic of Korea Biomedical Institute for Convergence at SKKU(BICS) Sungkyunkwan University2066 Seobu-roJangan-guSuwon 16419Republic of Korea College of Pharmacy CMRIResearch Institute of Pharmaceutical SciencesBK21 Plus KNU Multi-Omics based Creative Drug Research TeamKyungpook National UniversityDaegu 41566Republic of Korea

Sterol regulatory element binding protein-2(SREBP-2)is activated by cytokines or pathogen,such as virus or bacteria,but its association with diminished cholesterol levels in COVID-19 patients is ***,we evaluated SREBP-2 activation in peripheral blood mononuclear cells of COVID-19 patients and verified the function of SREBP-2 in ***,we report the first observation of SREBP-2 C-terminal fragment in COVID-19 patients’blood and propose SREBP-2 C-terminal fragment as an indicator for determining *** confirmed that SREBP-2-induced cholesterol biosynthesis was suppressed by Sestrin-1 and PCSK9 expression,while the SREBP-2-induced inflammatory responses was upregulated in COVID-19 ICU *** an infectious disease mouse model,inhibitors of SREBP-2 and NF-κB suppressed cytokine storms caused by viral infection and prevented pulmonary *** results collectively suggest that SREBP-2 can serve as an indicator for severity diagnosis and therapeutic target for preventing cytokine storm and lung damage in severe COVID-19 patients.

关键词： cytokine diagnosis damage

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Uniaxially crumpled graphene as a platform for guided myotube formation

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Microsystems & Nanoengineering 2019年第1期5卷 144-153页

作者： Junghoon kim Juyoung Leem Hong nam kim Pilgyu Kang Jonghyun Choi Md Farhadul Haque Daeshik Kang SungWoo nam Department of Mechanical Science and Engineering University of Illinois at Urbana-ChampaignUrbanaIL 61801USA Center for BioMicrosystems Brain Science InstituteKorea Institute of Science and Technology(KIST)Seoul 02792Republic of Korea Division of Bio-Medical Science and Technology KIST SchoolKorea University of Science and TechnologySeoul 02792Republic of Korea Department of Mechanical Engineering George Mason UniversityFairfaxVA 22030USA Department of Mechanical Engineering Ajou UniversitySuwon 16499Republic of Korea Department of Materials Science and Engineering University of Illinois at Urbana-ChampaignUrbanaIL 61801USA

Graphene,owing to its inherent chemical inertness,biocompatibility,and mechanical flexibility,has great potential in guiding cell behaviors such as adhesion and ***,due to the two-dimensional(2D)nature of graphene,the microfabrication of graphene into micro/nanoscale patterns has been widely adopted for guiding cellular *** this study,we report crumpled graphene,i.e.,monolithically defined graphene with a nanoscale wavy surface texture,as a tissue engineering platform that can efficiently promote aligned C2C12 mouse myoblast cell *** imparted out-of-plane,nanoscale crumpled morphologies to flat graphene via compressive straininduced *** C2C12 mouse myoblast cells were seeded on the uniaxially crumpled graphene,not only were the alignment and elongation promoted at a single-cell level but also the differentiation and maturation of myotubes were enhanced compared to that on flat *** results demonstrate the utility of the crumpled graphene platform for tissue engineering and regenerative medicine for skeletal muscle tissues.

关键词： Uniaxial graphene alignment

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Laser-Induced Indium-Diffusion into Cadmium Sulfide Thin Film for Solar Cell Applications

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Chinese Physics Letters 2012年第12期29卷 185-187页

作者：金南勳明局道李愚宣 Department of Electrical Engineering Chosun UniversityGwangju 501-759Republic of Korea

Laser-induced diffusion is employed to dope indium(In)into sputtering-deposited cadmium sulfide(CdS)thin *** increased optical band gap energy from 2.52 to 2.60 eV with maintenance of high optical transmittance about 60 nm in the 200-nm-thick films,the enhanced mobility over 42.5 cm^(2)/V·s,and the decreased resistivity to 1.42×10^(-3)Ω·cm are successfully obtained to be advantageous for a window layer in solar cells.

关键词： Diffusion resistivity sulfide

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Computational approaches to understanding protein aggregation in neurodegeneration

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Journal of Molecular Cell Biology 2014年第2期8卷 104-115页

作者： Rachel L. Redler David Shirvanyants Onur Dagliyan Feng Ding Doo nam kim Pradeep Kota Elizabeth A. Proctor Srinivas Ramachandran Arpit Tandon Nikolay V. Dokholyan Department of Biochemistry and Biophysics University of North Carolina at Chapel Hill Chapel Hill NC USA Program in Cellular and Molecular Biophysics University of North Carolina at Chapel Hill Chapel Hill NC USA Curriculum in Bioinformatics and Computational Biology University of North Carolina at Chapel Hill Chapel Hill NC USA Center for Computational and Systems Biology University of NorthCarolina at Chapel Hill chapel Hill NC USA Department of Physics and Astronomy Ctemson University Ctemson SC USA Cellular Growth Mechanisms Section Laboratory of Cell and Developmental Signaling Frederick National Laboratory for Cancer Research Frederick MD USA Division of Basic Sciences Fred Hutchison Cancer Research Center Seatt{e WA USA

有毒的外国人蛋白质 conformers 的产生作为一个统一线程出现在象 Alzheimer'sdisease， Parkinson 的疾病，和 amyotrophic 那样的混乱之中侧面的硬化。关于动态变化的原子水平的详细那 facilitateprotein 聚集，以及大规模订的总数和... 详细信息

有毒的外国人蛋白质 conformers 的产生作为一个统一线程出现在象 Alzheimer'sdisease， Parkinson 的疾病，和 amyotrophic 那样的混乱之中侧面的硬化。关于动态变化的原子水平的详细那 facilitateprotein 聚集，以及大规模订的总数和可溶的外国人 oligomers 的结构的特征，将为细胞毒素的种类的 inhibitingformation 显著地作出贡献到这些复杂现象和提议潜力策略的当前的理解。然而，试验性的限制经常预防高分辨率的 structuraland 的获得为聚集系统的机械学的信息。计算方法，特别地，那些联合所有原子和 coarse-grainedsimulations 盖住大量时间和长度规模，因此为调查 proteinaggregation 作为关键工具出现了。这里，我们为蛋白质的学习考察计算方法论的当前的状态自己组装，与向在人的 neurodegenerative 混乱的蛋白质总数的理解的这些方法的申请上的 afocus。

关键词：神经退行性疾病蛋白聚集计算天然蛋白质阿尔茨海默氏病有序聚集体变性结构特征

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SPEECH ENHANCEMENT : NEW APPROACHES TO SOFT DECISION

SPEECH ENHANCEMENT : NEW APPROACHES TO SOFT DECISION

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6～(th) International Conference on Spoken Language Processing

作者： JOON-HYUK CHANG nam SOO kim School of Electrical and Computer Engineering Seoul National University Seoul Korea School of Electrical and Computer Engineering Seoul National University Seoul Korea

＜正＞ In this paper, we propose new approaches to speech enhancement based on soft decisiou. In order to enhance the statistical reliability in estimating speech activity, we introduce the concept of a global speech absence probability （GSAP）. First, we compute the conventional speech absence probability （SAP） and then modify it according to the newly proposed GSAP. Morcover, for improving the performance of the SAP’s at voice tails （transition periods from spceen to silence）, we revise the SAP’s using a hang-over scheme based on hidden Markov model （HMM）. In addition, we suggest a robust noise update algoritl in which the noise power is estimated not only in the periods of speech absence but aiso during speech activity by noise and speech spectrum estimation based on soft decision. Also, for improving the SAP determination and noise update routine we present a new signal to noise ratio （SNR） concept which is called the predicted SNR in this paper. The prediced SNR is defined by the ratio between estimated speech and Boise spectrum makes a further improvement the discrete cosine transform （DCT）. Results from the test show that the proposed algorithm which is called the speech enhancement based on soft decision （SESD） yields better performance than the conventional methods.

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MICRORNA 127 AND 136 IN MOUSE FERTILIZED,PARTHENOGENIC,ANDROGENIC AND SCNT CLONED EMBRYOS

MICRORNA 127 AND 136 IN MOUSE FERTILIZED,PARTHENOGENIC,ANDRO...

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The 5th Annual Conference of the Asian Reproductive Biotechnology Society

作者： Jae-Dal Lee nam-Hyung kim Department of Pet Care Hyejeon CollegeHongsung-gunChungnam350-702Korea Department of Animal Science Chungbuk National UniversityChungbuk 361-763Korea

＜正＞MicroRNAs（miRNAs）are small non-coding RNAs approximately 22-25 nucleotides in length that function in regulating gene expression at the post-transcriptional *** evidence suggests that miRNAs play a very import...

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Evaluation of SWAT sub-daily runoff estimation at small agricultural watershed in Korea

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Frontiers of Environmental Science & Engineering 2013年第1期7卷 109-119页

作者： Ganga Ram Maharjan Youn Shik Park nam Won kim Dong Seok Shin Jae Wan Choi Geun Woo Hyun Ji-Hong Jeon Yong Sik Ok Kyoung Jae Lim GIS Environmental System Laboratory Department of Regional Infrastructure Engineering Kangwon National University Chuncheon 200-701 R. O. Korea Department of Agricultural and Biological Engineering Purdue University West Lafayette IN 47907 USA Water-Resource Research Department Korea Institute of Construction Technology Goyang 411-712 R. O. Korea National Institute of Environmental Research Incheon 404-708 R. 0. Korea Department of Water Research Division Gangwon Institute of Health and Environment Chuncheon 200 822 R. O. Korea Department of Environmental Engineering Andong National University Andong 760-380 R. O. Korea Department of Biological Environ-ment Kangwon National University'Chuncheon 700-711 R. O. Korea

A study was undertaken for the prediction of runoff flow from 0.8 ha field-sized agricultural watershed in South Korea using Soil and Water Assessment Tool (SWAT) sub-daily. The SWAT model with sub-daily configuration predicted flow from the watershed within the range of acceptable accuracy. The SWAT sub-daily simulations were carried out for a total of 18 rainfall events, 9 each for calibration and validation. Overall trend and extent of matching simulated flow for the rainfall events in 2007-2008 with measured data during the calibration process were coefficient of determination ( ) value of 0.88 and Nash and Sutcliffe Efficiency ( ) value of 0.88. For validation, and values were 0.9 and 0.84, respectively. Whereas and values for simulation results using daily rainfall data were 0.79 and -0.01, respectively, that were observed to be out of acceptable limits for the model simulation. The importance of higher time resolution (hourly) precipitation records for flow simulation were evaluated by comparing and with 15 min, 2 h, 6 h and 12 h precipitation data, which resulted in lower statistics with increases in time resolution of precipitation data. The SWAT sub-daily sensitivity analysis was performed with the consideration of hydraulic parameter and was found as in the rank order of CN2 (curve number), ESCO (soil evaporation compensation factor), GW_DELAY (ground water delay time), ALPHA_BF ( base flow alpha factor), GWQMN ( a threshold minimum depth of water in the shallow aquifer required for return flow to occur) , REVAPMN (minimum depth of water in shallow aquifer for re-evaporation to occur) , LAT_TIME (lateral flow travel time) respectively. These sensitive parameters were evaluated at 10% higher and lower values of the parameters, corresponding to 70.5% higher and 23.2% lower in simulated flow out from the SWAT model. From the results obtained in this study, hourly precipitation record for SWAT sub-daily with Green-Ampt infiltration method was prov

关键词： Soil and Water Assessment Tool (SWAT) sub-daily simulation runoff rainfall

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