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Computational Molecular Bioscience 2018年第3期8卷 122-148页

作者： Alberto Cabrera Leonor Huerta Hernández daniel chávez José L. Medina-Franco Departamento de Farmacia Facultad de Química Universidad Nacional Autónoma de México México City México Instituto de Investigaciones Biomédicas Universidad Nacional Autónoma de México México City México Centro de Graduados e Investigación en Química del Instituto Tecnológico de Tijuana Tijuana México

As follow-up of our past publication?[1], we propose that quinolones (as part of the pyridinone family) are capable to increase the number of interactions with HIV reverse transcriptase (RT) or integrase (IN) by adding a halogen in position C-8 of aromatic portion of the quinolones. This addition could help with the activity of dual inhibitors of RT and IN. In this work, we add a chlorine atom with the rationale to identify in the docking simulations a halogen interaction with the oxygen in the near aminoacids in the binding pockets of RT and IN enzymes. Our docking studies started with RT and 320 structures. Later, we took 73 structures with good results in docking with RT. The structures that we choose contain ester or acids groups in C-3 due the structural similarity with groups in charge to interact with the Mg++ ions in Elvitegravir. In conclusion, we obtained 14 structures that could occupy the allosteric pocket of RT and could inhibit the catalytic activity of IN, for this reason could be dual inhibitors. A major perspective of this work is the synthesis and testing of the potential dual inhibitors designed.

关键词： Reverse Transcriptase Integrase Quinolone Dual Inhibitor Docking

Molecular Modeling of Potential Dual Inhibitors of HIV Reverse Transcriptase and Integrase

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Computational Molecular Bioscience 2018年第1期8卷 1-41页

作者： Alberto Cabrera Leonor Huerta Hernández daniel chávez José L. Medina-Franco Departamento de Farmacia Facultad de Química Universidad Nacional Autónoma de México Mexico City Mexico Instituto de Investigaciones Biomedicas Universidad Nacional Autónoma de México Mexico City Mexico Centro de Graduados e Investigaciónen Químicadel InstitutoTecnológico de Tijuana Tijuana B.C. Mexico

With the goal of suggesting dual inhibitors of HIV reverse transcriptase (RT) and integrase (IN), herein we report the molecular docking of an initial set of 556 compounds related to the pyridinone class. Docking with multiple crystallographic structures of HIV-1 RT led to 160 potential binders of RT interacting with key amino acid residues at the enzyme’s allosteric site. Compounds selected from the docking with RT were further docked with a crystallographic structure of HIV-1 IN. A total of 31 structures had the potential to make contacts with Mg2+ ions located in a small space between DNA and IN. Interactions with Mg2+ ions are relevant because they participate in the stabilization of the IN-DNA complex. In conclusion, 31 compounds synthetically accessible are proposed as dual inhibitors of RT and IN. It is hypothesized that the suggested compounds will inhibit RT by occupying the allosteric site for NNRTIs and will inhibit the catalytic activity of IN by destabilizing the IN-DNA complex. The main perspective of this work is the synthesis and biological testing of the candidate molecules.

关键词： AIDS Antiviral Computer-Aided Drug Design Docking Polypharmacology

从“基督战争小姐”到《永劫荒漠》:迈向墨西哥当代影像战争

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当代电影 2016年第11期 109-118页

作者：丹尼尔.查韦斯冯斯亮美国弗吉尼亚大学中国电影艺术研究中心 2014级硕士研究生100082

随着米格尔·里科·塔维拉导演的电影《神父蒲弥格》(Padre Pro,2007)和罗德里格·柏拉执导的影片《永劫荒漠》(Desierto Adentro,2008)相继上映,以及2007年墨西哥小姐在环球小姐选美中所着传统服饰引发的争议,对"基督战争"的表述涌现... 详细信息

随着米格尔·里科·塔维拉导演的电影《神父蒲弥格》(Padre Pro,2007)和罗德里格·柏拉执导的影片《永劫荒漠》(Desierto Adentro,2008)相继上映,以及2007年墨西哥小姐在环球小姐选美中所着传统服饰引发的争议,对"基督战争"的表述涌现于墨西哥的电影与电视领域,成为了当下墨西哥构建全新民族叙事的一项斗争符号。可以说,自1992年宪法修正案阐明了墨西哥教会的法律地位后,天主教集团及其保守派盟友便一直试图重演1926—1929年及1934—1938年的宗教冲突。不过,这种后独裁主义的做派始终面临着强烈的反对。本文将简要阐述电影影像对墨西哥近代历史中政府与教会关系的呈现,并在此基础上探究墨西哥当下猛烈且不完全的民主化进程中,电影和电视媒介如何促使历史记忆产生了政治功用。

关键词：宗教历史题材连续剧墨西哥教会墨西哥小姐民族叙事新自由主义改革《神父蒲弥格》 “基督战争”

Testing and modelling of transient adhesion phenomena in rolling-sliding contacts

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Friction 2024年第5期12卷 1016-1027页

作者： daniel KVARDA Alexander MEIERHOFER Klaus SIX Faculty of Mechanical Engineering Brno University of TechnologyBrno61669Czech Republic Virtual Vehicle Research GmbH Graz8010Austria

Transient adhesion effects in rolling–sliding contacts influence all aspects of train–track *** is of high importance specifically when these effects result in critically low adhesion,which poses a risk to traction and braking of railway *** study presents a model that can replicate the transient changes of the coefficient of adhesion with tested water and solid particle *** experimental data for the model are measured using a commercial ball-on-disc *** experimental results showed a liquid reservoir in front of the contact area that slowly reduces in *** observation was used in the modelling approach to divide the calculation into two stages where the reservoir is present and when it *** model was able to reproduce the occurrence of low adhesion region seen in experimental results with different particle concentrations.

关键词： coefficient of adhesion tribology transient effects wheel-rail contact

Energy model based on solar potential and the production of electrical energy through living plants’photosynthesis

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Clean Energy 2024年第3期8卷 116-126页

作者： Raymond daniel Rodriguez Martinez Department of Industrial Production Faculty of EngineeringUniversidad Metropolitana1073 CaracasVenezuela

Developing a sustainable energy model is imperative considering the current trend towards decarbonizing sectors *** this purpose,Venezuela was used as a reference to propose an energy model focused on taking advantage of plant photosynthesis through microbial-vegetable fuel cells together with an agro-photovoltaic system to enhance energy and agricultural *** production from the cells was estimated using an average power density of 264 mW/m^(2) over 4%of the areas destined for crops in the entire Venezuelan region,obtaining an annual production of 19.889 GWh/*** contrast,the energy production of the agro-photovoltaic system was modelled using PVsyst software on 50%of the area used for the cells distributed throughout the states of Anzoátegui,Guárico,Monagas and Portuguesa according to their meteorological conditions,solar irradiation and agricultural activity,resulting in 3703417 GWh/*** resulting whole system proved to be able to cover>10 times the installed electricity generation capacity at a national level and,together with the tremendous scalability of the microbial fuel cells,it shows that Venezuela has a high potential for the production and distribution of clean energy.

关键词： ecosystems microbial fuel cell microorganisms renewable sustainability

Beyond the code:the role of histone methylation in cancer resistance and therapy

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Signal Transduction and Targeted Therapy 2024年第7期9卷 2837-2839页

作者： daniel Noerenberg Frederik Damm charité–Universitätsmedizin Berlin corporate member of Freie Universität BerlinHumboldt Universität zu Berlinand Berlin Institute of HealthDepartment of HematologyOncologyand Cancer ImmunologyBerlinGermany German Cancer Consortium(Deutsches Konsortium für Translationale Krebsforschung DKTK)Partner SiteBerlinGermany

In a recently published paper in Nature,Yamagishi et *** a comprehensive exploration on the mechanistic basis and subsequent emergence of resistance of targeting histone H3 lysine trimethylation(H3K27me3)using the EZH... 详细信息

关键词： EZH2 resistance

Plant-microbial fuel cell for electrical generation through living plants: an internal resistance insight into the plant species used

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Clean Energy 2024年第5期8卷 45-53页

作者： Raymond daniel Rodriguez Martinez Department of Industrial Production Faculty of EngineeringUniversidad Metropolitana1073 CaracasVenezuela

Climate change is a global threat,the presence of which has encouraged the development and implementation of renewable energies,including plant–microbial fuel cells,which could generate 6629568–33147840 MWh per year due to their large-scale *** of the main challenges associated with microbial cells is internal resistance—a parameter whose magnitude is influenced by sev-eral *** the case of plant–microbial fuel cells,adding a plant positively affects the mitigation of internal ***,the species employed is expected to play an important *** the present study,the objective was to determine as a general reference the internal resistance of cells using various plant species,among which were tomato(Solanum lycopersicum),black beans(Phaseolus vulgaris),aloe vera(Aloe vera),corn(Zea mays),and moss(Dicranidae).For this purpose,an experimental procedure was carried out to compare the manual voltage measurements with a free cell concerning the voltage obtained by adding an external resistor in *** internal resistance values were determined as a function of the measured voltage,obtaining 177,179,175,324,and 233 kΩfor aloe vera,corn,tomato,black beans,and moss,*** this,it was shown that the roots of the plants represent an essen-tial addition to the internal resistance of the cell in the short *** contrast,plants with a C4 photosynthetic metabolism are more favourable,while C3 plants can also benefit from internal resistance during a more extended period of rhizodeposition.

关键词： climate change energy microorganism renewable source voltage

Assessment of scale interactions associated with wake meandering using bispectral analysis methodologies

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Theoretical & Applied Mechanics Letters 2024年第2期14卷 65-75页

作者： Dinesh Kumar Kinjangi daniel Foti Department of Mechanical Engineering University of MemphisMemphisTennesseeUSA

Large atmospheric boundary layer fluctuations and smaller turbine-scale vorticity dynamics are separately hypothesized to initiate the wind turbine wake meandering phenomenon,a coherent,dynamic,turbine-scale oscillation of the far *** interactions,the mechanism of energy transfers between scales,manifest as triples of wavenumbers or frequencies and can be characterized through bispectral *** bispectrum,which correlates the two frequencies to their sum,is calculated by two recently developed multi-dimensional modal decomposition methods:scale-specific energy transfer method and bispectral mode ***-eddy simulation of a utility-scale wind turbine in an atmospheric boundary layer with a broad range of large length-scales is used to acquire instantaneous velocity *** bispectrum from both methods identifies prominent upwind and wake meandering interactions that create a broad range of energy scales including the wake meandering *** coherent kinetic energy associated with the interactions shows strong correlation between upwind scales and wake meandering.

关键词： Wind turbine wake Mode decomposition Bispectral analysis

Numerical study on the use of soft material walls to enhance seismic performance of an existing tunnel

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Underground Space 2024年第2期15卷 90-112页

作者： Qiangqiang Sun Menghao Hou daniel Dias Institute of Geotechnical Engineering College of Civil Engineering and ArchitectureHebei UniversityBaoding 071002China Laboratory 3SR CNRS UMR 5521Grenoble Alpes UniversityGrenoble 38000France

Seismic risk is one of the biggest challenges for tunnel safety,and several mitigation techniques have been proposed to enhance the seismic performance of existing *** paper aims to investigate the effectiveness of an innovative approach for reducing the seismic risk of existing tunnels by using soft material walls(SMW)symmetrically installed in the surrounding *** investigation is performed with a two-dimensional numerical model and the effectiveness of SMW in mitigating the seismic-induced lining forces is quantitatively evaluated by reduction *** influences of nonlinear properties of soil,SMW and tunnel lining on the isolation effectiveness are also *** parametric studies show that the computed reduction ratio is strongly affected by the modulus ratio between the SMW and the soil,the wall geometric parameter,and the flexibility *** is more effective for the thick and soft isolation walls that are inserted near a stiff tunnel in the soft *** tunnel seismic response can be reduced by up to 50%for the scenarios ***,the parametric study identifies an optimum normalized depth of SMW and recommends a relation between the maximum isolation effect and the flexibility ***,simple charts are suggested in this work for estimating the isolation effect in specific conditions of the soil and the *** these lines,the results of this work may be used in the seismic retrofitting of an existing tunnel,aiding the preliminary design of the isolation walls.

关键词： Tunnels Earthquakes Seismic analysis Isolation walls Soft material

Fundamental error in tree-based machine learning model selection for reservoir characterisation

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Energy Geoscience 2024年第2期5卷 214-224页

作者： daniel Asante Otchere Centre of Excellence in Subsurface Seismic Imaging and Hydrocarbon Prediction Universiti Teknologi PETRONAS32610Seri IskandarPerak Darul RidzuanMalaysia

Over the past two decades,machine learning techniques have been extensively used in predicting reservoir *** this approach has significantly contributed to the industry,selecting an appropriate model is still challenging for most *** solely on statistical metrics to select the best model for a particular problem may not always be the most effective *** study encourages researchers to incorporate data visualization in their analysis and model selection *** evaluate the suitability of different models in predicting horizontal permeability in the Volve field,wireline logs were used to train Extra-Trees,Ridge,Bagging,and XGBoost *** Random Forest feature selection technique was applied to select the relevant logs as inputs for the *** on statistical metrics,the Extra-Trees model achieved the highest test accuracy of 0.996,RMSE of 19.54 mD,and MAE of 3.18 mD,with XGBoost coming in ***,when the results were visualised,it was discovered that the XGBoost model was more suitable for the problem being *** XGBoost model was a better predictor within the sandstone interval,while the Extra-Trees model was more appropriate in non-sandstone *** this study aims to predict permeability in the reservoir interval,the XGBoost model is the most *** contrasting results demonstrate the importance of incorporating data visualisation techniques as an evaluation *** the heterogeneity of the subsurface,relying solely on statistical metrics may not be sufficient to determine which model is best suited for a particular problem.

关键词： Data visualisation Permeability Machine learning Statistical metrics