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The ReaxFF reactive force-field: development, applications and future directions

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npj Computational Materials 2016年第1期2卷 202-215页

作者： thomas p senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin Department of Chemical Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Mechanical and Nuclear Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Computer Science and Engineering PurdueWest LafayetteINUSA Department of Materials Science and Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Computer Science and Engineering Michigan State UniversityEast LansingMIUSA Center for Molecular Modeling(CMM) Ghent UniversityZwijnaardeBelgium

The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material *** based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a ***,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger *** methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive *** ReaxFF method was developed to help bridge this *** the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM *** article provides an overview of the development,application,and future directions of the ReaxFF method.

关键词： properties directions bonding

Examining the“revisability”benefit of hip resurfacing arthroplasty

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World Journal of Orthopedics 2024年第6期15卷 554-559页

作者： Jose George Adam J Taylor thomas p Schmalzried Department of Orthopedics Harbor UCLA Medical CenterTorranceCA 90509United States

BACKGROUND Hip resurfacing arthroplasty(HRA)is an alternative to total hip arthroplasty(THA)that is typically reserved for young active patients because it preserves ***,the benefits of HRA only hold true if conversion THA after failed HRA provides acceptable *** To compare patient reported outcomes for conversion THA after HRA failure to primary *** A retrospective review of 36 patients(37 hips)that underwent conversion THA for failed HRA between October 2006 and May 2019 by a single surgeon was *** reported outcomes[modified Harris Hip Score(mHHS),University of California Los Angeles(UCLA)activity score]were obtained via an email-based responder-anonymous *** were compared to normative data of a primary THA cohort with similar *** analysis was performed comparing outcomes of conversion THA for adverse local tissue reaction(ALTR)vs all other causes for *** The study group had a lower mHHS than the control group(81.7±13.8 vs 90.2±11.6,pps had similar UCLA activity levels(7.5±2.3 vs 7.2±1.6,p=0.51).patients that underwent conversion for non-ATLR causes had similar mHHS(85.2±11.5 vs 90.2±11.6,p=0.11)and higher UCLA activity levels(8.5±1.8 vs 7.2±1.6,ppared to the control *** that underwent conversion for ATLR had worse mHHS(77.1±14.5 vs 90.2±11.6,pp=0.05)when compared to the control *** patient outcomes equivalent to primary THA can be achieved following HRA conversion to ***,inferior outcomes were demonstrated for ALTR-related HRA *** selection and perhaps further studies examining alternative HRA bearing surfaces should be considered.

关键词： Total hip arthroplasty Hip resurfacing arthroplasty Conversion total hip arthroplasty Adverse local tissue reaction patient reported outcome measures

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结构化液体的设计、构筑与应用

高分子学报 2024年第5期55卷 485-508页

作者：封维潇 thomas p.Russell 史少伟北京化工大学化工资源有效利用国家重点实验室北京软物质科学与工程高精尖创新中心北京100029 Department of polymer Science and Engineering University of MassachusettsAmherstMassachusetts 01003

结构化液体是近年来基于二元流体体系,利用固体粒子液/液界面自组装和堵塞相变构筑的一类非平衡态软物质材料,兼具固体的结构稳定性和液体的流动性.然而,受限于组装基元和成型方法,制备具有精准结构的智能结构化液体及衍生功能材料仍面... 详细信息

结构化液体是近年来基于二元流体体系,利用固体粒子液/液界面自组装和堵塞相变构筑的一类非平衡态软物质材料,兼具固体的结构稳定性和液体的流动性.然而,受限于组装基元和成型方法,制备具有精准结构的智能结构化液体及衍生功能材料仍面临挑战.我们课题组在该领域开展了大量研究工作,在发展界面调控新机制,制备液体/固体新材料,以及实现材料器件新突破等方面取得了系列创新成果.本专论从固体粒子界面自组装机制出发,重点阐述了一种利用纳米粒子和聚合物液/液界面共组装制备纳米粒子表面活性剂,进而构筑结构化液体的普适策略;总结归纳了结构化液体在响应性调控、高效精准构筑以及功能材料制备等方面的研究进展;并对该领域面临的机遇和挑战做出展望.

关键词：结构化液体纳米粒子表面活性剂液/液界面自组装

Spatiotemporal characteristics of cultivated land use eco-efficiency and its influencing factors in China from 2000 to 2020

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Journal of Arid Land 2024年第3期16卷 396-414页

作者： LI Shaoting MU Na REN Yanjun thomas GLAUBEN College of Economics and Management Northwest A&F UniversityYangling 712100China Sino-German Center for Agricultural and Food Economics Northwest A&F UniversityYangling 712100China Leibniz Institute of Agricultural Development in Transition Economies(IAMO) Halle 06120Germany

Improving cultivated land use eco-efficiency(CLUE)can effectively promote agricultural sustainability,particularly in developing countries where CLUE is generally *** study used provincial-level data from China to evaluate the spatiotemporal evolution of CLUE from 2000 to 2020 and identified the influencing factors of CLUE by using a panel Tobit *** addition,given the undesirable outputs of agricultural production,we incorporated carbon emissions and nonpoint source pollution into the global benchmark-undesirable output-super efficiency-slacks-based measure(GB-US-SBM)model,which combines global benchmark technology,undesirable output,super efficiency,and slacks-based *** results indicated that there was an upward trend in CLUE in China from 2000 to 2020,with an increase rate of 2.62%.The temporal evolution of CLUE in China could be classified into three distinct stages:a period of fluctuating decrease(2000-2007),a phase of gradual increase(2008-2014),and a period of rapid growth(2015-2020).The major grain-producing areas(MpAs)had a lower CLUE than their counterparts,namely,non-major grain-production areas(non-MpAs).The spatial agglomeration effect followed a northeast-southwest strip distribution;and the movement path of barycentre revealed a"p"shape,with Luoyang City,Henan province,as the *** terms of influencing factors of CLUE,investment in science and technology played the most vital role in improving CLUE,while irrigation index had the most negative *** should be noted that these two influencing factors had different impacts on MpAs and ***,relevant departments should formulate policies to enhance the level of science and technology,improve irrigation condition,and promote sustainable utilization of cultivated land.

关键词： cultivated land use eco-efficiency(CLUE) slacks-based measure(SBM)model barycentre model standard deviation ellipse(SDE) panel Tobit model carbon emissions nonpoint source pollution

Structural effects of reedbed grazing and its cessation on reed-nesting songbird densities

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Avian Research 2024年第2期15卷 238-248页

作者： thomas pagnon Clemence pechinot Lea Sgro Jeremie Demay Remi Jullian Regis Gallais Brigitte poulin Cyril Marmoex Theria Ecologie 6 avenue des martyrs05400VeynesFrance UMR 6249 Chrono-Environnement CNRSUniversite de Franche-Comte16 route de Gray25000BesanconFrance Conservatoire d’Espaces Naturels d’Occitanie 26 alle de Mycenes34000MontpellierFrance Office Français de la Biodiversite 12 cours Lumiere94300VincennesFrance Tour du Valat Research Institute for the Conservation of Mediterranean Wetlands Le Sambuc13200ArlesFrance

Reedbeds are crucial breeding habitats for vulnerable songbird *** of their protection status,these habitats may be threatened by organic matter accumulation,progressively leading to structural homoge-nization and habitat succession towards *** prevent excessive litter build-up with various in-terventions opening-up the reedbeds,such as grazing,which may be detrimental or suitable for some reed bird *** assessed the effects of extensive grazing by horses and its cessation in the medium and long terms on reedbed structure,and the consequences on reed-nesting songbird densities in Estagnol Nature Reserve,a pro-tected wetland near the French Mediterranean *** compared reedbed structural features between grazed,newly ungrazed and old-ungrazed *** nine years,we censused four songbird species in spring and collected water level data in the same survey *** reduced reedbed extent,rejuvenated the vegetation with more short green stems on a thinner litter,and produced higher structural heterogeneity and discontinuity compared to long-lasting non *** ungrazed plot showed intermediate *** surveyed songbird total densities were similar among plots while species numbers and densities *** reedbed was more attractive to Moustached Warblers(Acrocephalus melanopogon)and Great Reed Warblers(Acrocephalus arundi-naceus),likely due to the large edges and the high vegetation structural ***,Moustached Warblers were more negatively affected by higher water level in grazed reedbed,presumably because flooding prevents litter *** newly ungrazed reedbed was not preferred by any *** warbler species were found under low density in the old-ungrazed reedbed,where Reed Buntings(Emberiza schoeniclus)were exclu-sively *** availability related to thick litter layer may explain this *** Reed Warblers(Acrocephalus scirpaceus)were found everywhere in similar

关键词： Bird conservation Edge complexity Fragmentation Habitat management Horse grazing phragmites australis Reed passerine

Heterocyclic Molecules Tethered Branched polymers with Innate Immune Stimulating Activity

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CCS Chemistry 2024年第5期6卷 1278-1288页

作者： Jiayu Zhao Liping Liu Yibo Wang Zichao Huang Yu Zhang Ruirui Qiao thomas p.Davis Zhaohui Tang Wantong Song Xuesi Chen Key Laboratory of polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022 School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei 230026 Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022 Jilin Biomedical polymers Engineering Laboratory Changchun 130022 Australian Institute of Bioengineering and Nanotechnology The University of QueenslandBrisbaneQueensland 4072

We report herein an interesting finding that heterocyclic molecules tethered branched polymers exhibit innate immune stimulating *** we conjugated a series of five-,six-,or seven-membered heterocyclic molecules to branched polyethylenimine(bpEI),over 70%of them could induce the secretion of interferon-β(IFN-β)from murine dendritic and human leukemia monocytic(DC2.4 and THp-1)cells through activating the stimulator of interferon genes(STING)*** further proved that this kind of innate stimulating activity was dependent on the macromolecular architecture as heterocyclic molecules tethered linear pEI(lpEI)or dendritic polyamidoamine(pAMAM)induced no or much less IFN-β***,we prepared a series of poly-L-lysine(pLL)-derivatives with different branches to tether with heterocyclic molecules and proved that this kind of bpEI-like structure was important in en hancing the binding affinity with STING proteins and for exhibiting innate stimulating activity.

关键词： bioactive materials polymers heterocycles branched structure immunity

Applying Machine Learning Approach to Explore Childhood Circumstances and Self-Rated Health in Old Age-China and the US,2020-2021

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China CDC weekly 2024年第11期6卷 213-218,I0008-I0013页

作者： Shutong Huo Derek Feng thomas M.Gill Xi Chen Department of Health Society&BehaviorPublic HealthUniversity of CaliforniaIrvineCAUSA Department of Statistics and Data Science Yale UniversityNew HavenCTUS Department of Internal Medicine Yale School of MedicineNew HavenCTUS Department of Health policy and Management Yale School of Public HealthNew HavenCTUS Department of Economics Yale UniversityNew HavenCTUS.

Introduction:Childhood circumstances impact senior health,prompting the introduction of machine learning methods to assess their individual and collective contributions to senior ***:Using health and retirement study(HRS)and China Health and Retirement Longitudinal Study(CHARLS),we analyzed 2,434 American and 5,612 Chinese participants aged 60 and *** inference trees and forests were employed to estimate the influence of childhood circumstances on self-rated health(SRH).Results:The conventional method estimated higher inequality of opportunity(IOp)values in both China(0.039,accounting for 22.67%of the total Gini coefficient 0.172)and the US(0.067,accounting for 35.08%of the total Gini coefficient 0.191).In contrast,the conditional inference tree yielded lower estimates(China:0.022,accounting for 12.79%of 0.172;US:0.044,accounting for 23.04%of 0.191),as did the forest(China:0.035,accounting for 20.35%of 0.172;US:0.054,accounting for 28.27%of 0.191).Childhood health,financial status,and regional differences were key determinants of senior *** conditional inference forest consistently outperformed others in predictive accuracy,as demonstrated by lower out-of-sample mean squared error(MSE).Discussion:The findings emphasize the need for early-life interventions to promote health equity in aging *** learning showcases the potential in identifying contributing factors.

关键词： collective inequality estimates

Unsynchronized butyrophilin molecules dictate cancer cell evasion of Vγ9Vδ2 T-cell killing

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Cellular & Molecular Immunology 2024年第4期21卷 362-373页

作者： Zeguang Wu Qiezhong Lamao Meichao Gu Xuanxuan Jin Ying Liu Feng Tian Ying Yu pengfei Yuan Shuaixin Gao thomas S.Fulford Adam p.Uldrich Catherine C.L Wong Wensheng Wei Biomedical pioneering Innovation Center Peking-Tsinghua Center for Life SciencesPeking University Genome Editing Research CenterState Key Laboratory of Protein and Plant Gene ResearchSchool of Life SciencesPeking University100871BeijingChina EdiGene Inc. Life Science ParkChangping District102206BeijingChina Center for precision Medicine Multi-Omics Research Peking University Health Science CenterPeking University100191BeijingChina Department of Microbiology and Immunology at the peter Doherty Institute for Infection and Immunity The University of MelbourneParkvilleVIC3010Australia Cancer Immunology program Peter MacCallum Cancer CentreMelbourneVICAustralia State Key Laboratory for Complex Severe and Rare DiseasesClinical Research InstitutePeking Union Medical College HospitalChinese Academy of Medical Science&Peking Union Medical CollegePeking-Tsinghua Center for Life Sciences100871BeijingChina

Vγ9Vδ2 T cells are specialized effector cells that have gained prominence as immunotherapy agents due to their ability to target and kill cells with altered pyrophosphate *** our effort to understand how cancer cells evade the cell-killing activity of Vγ9Vδ2 T cells,we performed a comprehensive genome-scale CRISpR screening of cancer *** found that four molecules belonging to the butyrophilin(BTN)family,specifically BTN2A1,BTN3A1,BTN3A2,and BTN3A3,are critically important and play unique,nonoverlapping roles in facilitating the destruction of cancer cells by primary Vγ9Vδ2 T *** coordinated function of these BTN molecules was driven by synchronized gene expression,which was regulated by IFN-γsignaling and the RFX ***,an enzyme called QpCTL was shown to play a key role in modifying the N-terminal glutamine of these BTN proteins and was found to be a crucial factor in Vγ9Vδ2 T cell killing of cancer *** our research,we offer a detailed overview of the functional genomic mechanisms that underlie how cancer cells escape Vγ9Vδ2 T ***,our findings shed light on the importance of the harmonized expression and function of gene family members in modulating T-cell activity.

关键词： Butyrophilin Vγ9Vδ2 T-cell Cancer-specific immune evasion Glutaminyl-peptide cyclotransferase-like pyrophosphate metabolite Immunotherapy

Adeno-associated virus as a delivery vector for gene therapy of human diseases

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Signal Transduction and Targeted Therapy 2024年第5期9卷 1808-1840页

作者： Jiang-Hui Wang Dominic J.Gessler Wei Zhan thomas L.Gallagher Guangping Gao Horae Gene Therapy Center University of Massachusetts Chan Medical SchoolWorcesterMA01605USA Department of Microbiology and physiological Systems University of Massachusetts Chan Medical SchoolWorcesterMA01605USA Centre for Eye Research Australia Royal Victorian Eye and Ear HospitalEast MelbourneVIC3002Australia Ophthalmology Department of SurgeryUniversity of MelbourneEast MelbourneVIC3002Australia Department of Neurological Surgery University of Massachusetts Chan Medical SchoolWorcesterMA01605USA Department of Neurosurgery University of MinnesotaMinneapolisMN55455USA Department of Medicine University of Massachusetts Chan Medical SchoolWorcesterMA01605USA Li Weibo Institute for Rare Diseases Research University of Massachusetts Chan Medical SchoolWorcesterMA01605USA

Adeno-associated virus(AAV)has emerged as a pivotal delivery tool in clinical gene therapy owing to its minimal pathogenicity and ability to establish long-term gene expression in different *** AAV(rAAV)has been engineered for enhanced specificity and developed as a tool for treating various ***,as rAAV is being more widely used as a therapy,the increased demand has created challenges for the existing manufacturing *** rAAV-based gene therapy products have received regulatory approval,but there continue to be concerns about safely using high-dose viral therapies in humans,including immune responses and adverse effects such as genotoxicity,hepatotoxicity,thrombotic microangiopathy,and *** this review,we explore AAV biology with an emphasis on current vector engineering strategies and manufacturing *** discuss how rAAVs are being employed in ongoing clinical trials for ocular,neurological,metabolic,hematological,neuromuscular,and cardiovascular diseases as well as *** outline immune responses triggered by rAAV,address associated side effects,and discuss strategies to mitigate these *** hope that discussing recent advancements and current challenges in the field will be a helpful guide for researchers and clinicians navigating the ever-evolving landscape of rAAV-based gene therapy.

关键词： diseases specificity approval