Forecasting of Global Market Prices of Major Financial Instruments by Roshani W. Divisekara, Ruwan D. Nawarathna, Lakshika S. Nawarathna

“…Finally, the comparison was carried out between ARIMA and GARCH class models using the measurement of forecast errors, based on the Root Mean Square Deviation (RMSE), Mean Absolute Error (MAE), and Mean absolute percentage error (MAPE). …”
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Engineered crystalline polymers for effective contaminant removal from water by Hadiseh Heydari, Heidar Raissi, Afsaneh Ghahari

“…Descriptors involving interaction energies mean square displacement, radial distribution function, root-mean-square deviation, the number of hydrogen bonds, and solvent-accessible surface area are estimated from the simulation trajectories to study this process. …”
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Impact of lead concentration on linear and nonlinear optical parameters of amorphous chalcogenide Sn-Ge-Se system by M. M. Abd El Raheem, M. M. Wakkad, H. A. Mohamed, N. A. Hamed, H. F. Mohamed

“…. %) chalcogenide glasses, namely average coordination number (CN), deviation of stoichiometry (r), floppy modes (f), cross-linking density (X), average number of constraints (Ncon), lone pair electrons (Lp), overall mean bond energy ( < E˃), and average heat of atomization (Hs), are depicted. …”
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Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach by Aditi Roy, Anand Anbarasu

“…The analysis revealed the FtsZ- ZINC524729297 and FtsZ-ZINC000604405393 complexes had the lowest root-mean-square deviation with lowest binding energy and enhanced conformational stability in a dynamic environment. …”
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Electrochemical aptasensing of dopamine using a gold digital video disc platform modified with graphitic carbon nitride capped SiO2@Au core-shell nanoparticles by Muhaned Mohammed Eteya, Behjat Deiminiat, Gholam Hossein Rounaghi

“…Also, the value of relative standard deviation for the sensor-to-sensor reproducibility was found to be 4.3%. …”
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In-silico evaluation of putative maternal semiochemicals of pigs with receptor proteins by Devaraj Sankarganesh, Ambritha Balasundaram, Hayavadhan Sampath, Diya Manjunath, George Priya Doss C.

“…Through analysis of the lowest root mean square deviation (RMSD) and hydrogen bond formations, we identified that at least one of the fatty acids exhibited optimal docking with four distinct proteins. …”
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Variable Unidentate Ligands in Cu(I)(XXY) and Cu(I)(XYZ) Complexes—Structural Aspects by Milan Melník, Veronika Mikušová, Peter Mikuš

“…The structural data of L-Cu-L bond angles show that the angular distortion from the regular trigonal geometry grows with total mean values of deviation from 120.0°, in the order within the first group: 3.2°(Cu(IIP)) < 6.1°(Cu(ClClY)) < 6.5°(Cu(SSY)) < 8.2°(Cu(PPY)) < 8.9°(Cu(BrBrY)) < 16.9°(Cu(NNY)) < 19.8°(Cu(CCY)) < 25.5°(Cu(SeSeY)) and within the second group: 3.1°(Cu(SIP)) < 14.3°(Cu(SClP) < 15.5°(Cu(SBrP). …”
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Exploration of the Binding Mechanism between Puerarin and β-Lactoglobulin Using Fluorescence Spectroscopy and Molecular Dynamics Simulation by MA Bo, LI Rong, XU Ao, DUAN Wenjie, HUANG Yechuan

“…Molecular docking results showed that PUE bound to the hydrophobic cavity of β-lg, forming hydrophobic interactions with six amino acid residues of β-lg and short hydrogen bonds with five amino acid residues. The molecular dynamics results showed that the root mean square deviation (RMSD), radius of gyration (Rg), and solvent accessible surface area (SASA) of the complex were (0.17 ± 0.02) nm, (1.47 ± 0.01) nm, and (88.94 ± 2.05) nm2, and those of β-lg were (0.22 ± 0.03) nm, (1.48 ± 0.01) nm, and (90.09 ± 1.73) nm2, respectively. …”
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Prediction of the Ultimate Impact Response of Concrete Strengthened with Polyurethane Grout as the Repair Material by Sadi I. Haruna, Yasser E. Ibrahim, Sani I. Abba

“…The monolithic composite action of structures relies on the interface bond strength between concrete and the repair material. …”
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The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach by Sedigheh Abdollahi, Heidar Raissi, Farzaneh Farzad

“…Additionally, the hydrogen bond analysis highlights the role of microplastic aging in facilitating stronger antibiotic binding. …”
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High-quality perovskite quantum dots with excellent reproducibility and amplified spontaneous emission by optimization of cesium precursor by Liang Tao, Chenghao Bi, Xingyu Wang, Shibo Wei, Ke Ren, Xuexuan Huang, Chiyu Guo, Jiang Hu, Nora H. de Leeuw, Wenxin Wang

“…Second, AcO− can act as a surface ligand to passivate the dangling surface bonds. Furthermore, compared to oleic acid, 2-HA exhibited a stronger binding affinity toward the QDs, further passivated the surface defects, and effectively suppressed biexciton Auger recombination, thereby improving the spontaneous emission rate of the QDs. …”
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Structure-Based Identification of SARS-CoV-2 nsp10-16 Methyltransferase Inhibitors Using Molecular Dynamics Insights by Ahmad M. Alharbi

“…The interactions analysis identified Asp99, Tyr132, and Cys115 as key stabilizing residues, with Z2, Z6, and Z7 forming high-lifetime hydrogen bonds. The drug-likeness analysis highlighted the selected compounds as promising candidates, exhibiting high gastrointestinal absorption, optimal solubility, and minimal CYP450 inhibition. …”
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In Silico Study of Bis(6-Amino-1,3-Dimethylpyrimidine-2,4(1H,3H)-Diones) as EGFR Inhibitors: Synthesis, DFT, Molecular Docking, and MD Simulation Studies by Zeynab masoumi, Mohammad Bayat, Davood Gheidari

“…The stability of the EGFR-3f complex is significantly enhanced by the formation of five conventional hydrogen bonds and one carbon–hydrogen bond in ligand–protein interactions. …”
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Effect of NaCl on papain activity with molecular dynamics simulation by HU Xiao, HUANG Yechuan, GUAN Sitong, DAI Wen, HAN Jiayu, LI Diandian

“…The number of interprotein hydrogen bonds in 0.75 mol/L group was 2 less than that in control group. …”
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Impact of COVID-19 on Corporate Cash Holdings and Speed of Adjustment by Abbas Aflatooni, Mohammad Khatiri, Farzad Eivani

“…However, during the COVID-19 pandemic, the speed of adjustment increased to approximately 68.5%, implying that firms removed half of the deviation from their target cash ratio in about 7 months. …”
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Intra pulp chamber temperature variation caused by Nd:YAG and Diode LASER irradiation by Sérgio Kiyoshi Ishikiriama, Rafael Massunari Maenosono, Letícia Ferreira de Freitas Brianezzi, Vanessa Maira Vieira Cunha, Rafael Francisco Lia Mondelli

“… Objective: Neodymium (Nd:YAG) and Diode LASER irradiation on adhesive systems canincrease bond strength to dentin, however, concerns about the temperature variation inside pulp chamber still remain. …”
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In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 by Abdullah G. Al-Sehemi, Mehboobali Pannipara, Rishikesh S. Parulekar, Jaydeo T. Kilbile, Prafulla B. Choudhari, Mubarak H. Shaikh

“…Furthermore, supported by Molecular dynamics (MD) simulation analysis such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg) and H-bond interaction analysis. …”
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Damage Evolution and Failure Precursor of Rock-like Material Under Uniaxial Compression Based on Strain Rate Field Statistics by Jin Jin, Ping Cao, Jun Zhang, Yanchao Wang, Chenxi Miao, Jie Li, Xiaohong Bai

“…Based on the available laboratory experiments, the intact BPM (bonded-particle model) and other BPMs with a single open prefabricated flaw were simulated by PFC (Particle Flow Code). …”
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Mechanism of intestinal tight junction transmembrane proteins interaction with egg white peptides RVPSL and QIGLF by Zhipeng Yu, Di Liu, Long Ding, Zhiyang Du, Wenzhu Zhao

“…Residues Gln75, Asn149, Gln156, and Arg158 in Claudin-4; residues Lys31 and Glu48 in Claudin-9; and residues Ile127, Gln156, Gly158, and Pro161 in JAM-1 might play a vital role in the paracellular absorption of active peptides, and hydrogen bond was the main interaction force. Further, the analysis of root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and solvent accessible surface area (SASA) suggested that the docking complexes exhibited good stability during the simulation. …”
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Studying the Effect of Social Capital on the Quality of Life of Female Heads of Households and Ordinary Women by khadijeh babaei, Roshanaei Ali, Hassan Jamali Ashtiani

“…The theoretical framework of the research was designed and organized based on the views of experts such as: Putnam, France, Bond and Koerner. Survey research method and data collection tool is a questionnaire (Quality of Life France 1996 and "researcher-made" questions). …”
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