Design and numerical simulation of CuBi2O4 solar cells with graphene quantum dots as hole transport layer under ideal and non-ideal conditions by Muhammad Panachikkool, E. T. Aparna, Perumal Asaithambi, T. Pandiyarajan

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Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach by Partha Biswas, Ommay Hany Rumi, Dhrubo Ahmed Khan, Md Nasir Ahmed, Nusratun Nahar, Rownak Jahan, Md Nazmul Hasan Zilani, Tridib K Paul, Anamul Hasan, Tohmina Afroze Bondhon, Khoshnur Jannat, Md Nazmul Hasan, Mohammed Rahmatullah

“…However, the 200 ns molecular dynamic simulation experiment indicates significant stability of the protein-ligand interactions with the RMSD values of 2.5 Å, thus suggesting a better docking position and no disruption of the protein-ligand structure. …”
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Nature’s defense against emerging neurodegenerative threats: Dynamic simulation, PCA, DCCM identified potential plant-based antiviral lead targeting borna disease virus nucleoprotein by Noimul Hasan Siddiquee, Md. Ifteker Hossain, Farhana Mansoor Priya, Sakia Binte Azam, Md. Enamul Kabir Talukder, Durjoy Barua, Salina Malek, Niloy Saha, Sidratul Muntaha, Ridoy Paul, Israt Jahan Ritu, Farjana Islam Tuly, Abir Hossain

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Based on the MaxEnt model the analysis of influencing factors and simulation of potential risk areas of human infection with avian influenza A (H7N9) in China by Zhao Yang, Zhao Yang, Zhong Da Ren, Zhong Da Ren, Jie Wang, Wen Dong, Wen Dong

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Appraisal of Mixed Amorphous Manganese Oxide/Titanium Oxide Sorbents for the Removal of Strontium-90 from Solutions, with Special Reference to Savannah River Site and Chernobyl Radioactive Waste Simulants by Sviatoslav A. Kirillov, Tetiana V. Lisnycha, Oksana I. Pendelyuk

“…Tests with SHLW and CSW simulants revealed that AMTO is capable of removing more than 99% of 90 Sr from such wastes. …”
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Geographic Information Systems and MATLAB Simulation to Quantify and Analyze Traffic Congestion in Oja Oba Road, Arakale Road, and FUTA North Gate Road of Akure, Ondo State, Nigeria by E. T. Idowu, O. J. Nnamani, O. O. Aderinlewo

Subjects: “…Traffic Congestion; Urban Transportation; Geographic Information System; MATLAB Simulation; Greenshields Model…”
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A 1D-FDM Transmission Line Model for Partial Discharge Current Simulations Validated Against Needle-Plate HVDC Laboratory Experiments: Calculations of Ionized Air Conductivity by Rodrigo M. S. de Oliveira, Nathan M. Lopes, Júlio A. S. do Nascimento

“…Abstract In this paper, we present a novel numerical model for simulating partial discharges (PDs) transient currents excited by high-voltage DC (HVDC) systems. …”
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Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids by Motahareh Masumi, Fatemeh Noormohammadi, Fatemeh Kianisaba, Fatemeh Nouri, Mohammad Taheri, Amir Taherkhani

“…Their docked poses were found to be stable for 10 ns MD simulations. Kaempferol 3-rutinoside-7-sophoroside and rutin also exhibited salient binding affinity to the enzyme’s allosteric site. …”
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Effective anti-inflammatory phenolic compounds from dandelion: identification and mechanistic insights using UHPLC-ESI-MS/MS, fluorescence quenching and anisotropy, molecular docking and dynamics simulation by Hui Zou, Tingting Ben, Ping Wu, Geoffrey I.N. Waterhouse, Yilun Chen

“…This novel study identifies the effective anti-inflammatory phenolic compounds in dandelion and provides mechanistic insights into their interactions with receptor proteins (toll‐like receptor 4, TLR4; co‐receptor myeloid differentiation protein-2, MD-2) using UHPLC-ESI-MS/MS, lipopolysaccharide (LPS)-stimulated THP-1 cell line, fluorescence quenching and anisotropy, molecular docking (single ligand and multi-ligand docking) and molecular dynamics simulation. A 50 % aqueous methanol extract had a greater anti-inflammatory effect and higher chicoric acid content, compared with the 100 % water and 100 % methanol extracts. …”
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Molecular dynamics simulation dataset for xSiO2−yB2O3−(1−x−y)Na2O glassesMendeley Data by Michel Mama Toulou, Paul C.M. Fossati, Cindy L. Rountree

“…Additionally, multiple simulations can be setup to homogeneously sample large sections of the phase diagram.MD simulations were carried out to model glasses of different chemical compositions xSiO2−yB2O3−(1−x−y)Na2O where x and y vary from 0 mol% to 100 mol% in 5 mol% increments and x + y ≥ 50 %. …”
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Fracturing simulation with different perforation positions at deep coal seam and roof/ floor rock — case study at the No.8 deep coal seam of a gas field in the Ordos basin by Dong XIONG, Jiayuan HE, Xinfang MA, Zhaoliang QU, Tiankui GUO, Shiyu MA

“…Horizontal well fracturing is used on-site as a development method for the No.8 deep coalbed methane. A finite element simulation implementation process has been developed to help clarify the propagation path law of hydraulic fractures in the No.8 deep coal seam. …”
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Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1 inhibitors by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

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pH‐Dependent Assembly and Stability of Toll‐Like Receptor 3/dsRNA Signaling Complex: Insights from Constant pH Molecular Dynamics and Metadynamics Simulations by Penghui Li, Mingsong Shi, Yibo Wang, Qiong Liu, Xiubo Du, Xiaohui Wang

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Effectiveness of ultra-rapid (20 min) high-frequency in-situ cardiac arrest simulations in a high-volume operating department – A tool for evaluating and implementing emergency routines by Anna Sundelin, Anders Stålman, Therese Djärv

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Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy by Oluwaseye Adedirin, Rukayat A. Abdulsalam, Khadeejah O. Nasir-Naeem, Ayenitaju A. Oke, Akolade O. Jubril, Saheed Sabiu

“…This study bioprospects the antidiabetic potential of metabolites in Agathosma betulina (Buchu) essential oil through computational analysis of their ability to inhibit protein tyrosine phosphatase 1B (PTP1B), a therapeutic diabetes target. Molecular dynamic simulation, supported by DFT analysis, revealed that compounds linalylanthranilate (−20.18 kcal/mol) and γ-diosphenol (−16.49 kcal/mol) found in the oil exhibited stronger PTP1B inhibition than ursolic acid (−15.98 kcal/mol). …”
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Cold Hardiness and Physio-Biochemical Responses of Annual Branches in Five Early-Fruiting Walnut Varieties (<i>Juglans regia</i> L.) Under Simulated Low-Temperature Stress by Zitong Ni, Haifang Hu, Guiqing Xu

“…This study assessed the cold hardiness of five walnut cultivars—‘Xinxin 2’, ‘Wen 81’, ‘Wen 185’, ‘Zha 343’, and ‘Xinzaofeng’—under simulated low-temperature stress, focusing on differences in freezing tolerance. …”
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Molecular investigation on active compounds in papaya leaves (Carica papaya Linn) as anti-malaria using network pharmacology, molecular docking, clustering-based analysis and molecular dynamics simulation by Arwansyah Arwansyah, Sitti Rahmawati, Siti Nuryanti, Yenni Yusuf, Hartono, Abdur Rahman Arif

“…To confirm Citroxanthin's binding site, re-docking simulations and k-means clustering analysis were conducted. …”
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Des moines trop bavards : imprudence, simulation ou dissimulation dans les monastères hiéronymites du xve siècle. L’exemple de Santa Catalina de Talavera by Sophie Coussemacker

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Research of the Influence of Roller Shape on the Vibration Characteristic of Mecanum Wheel by Jin Lei, Qin Xunpeng, Hua Lin, Liu Huaming, Zhang Jiang

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Research on the efficiency of rocket mine laying under the different wind speed and wind direction by TU Jiangang, WANG Wei, ZHAO Kuisheng, CHEN Shi

Subjects: “…mine laying|landing position|operational efficiency|simulation analysis…”
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