DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela, Kebede Shankute Gizew

“…This study investigated the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid (p-CA) and its interaction with caffeine, a promising natural phenolic compound for cancer treatment because of its ability to inhibit tumor growth and induce apoptosis. …”
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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

“…The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. …”
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Altered Topological Properties of Grey Matter Structural Covariance Networks in Complete Thoracic Spinal Cord Injury Patients: A Graph Theoretical Network Analysis by Wen-Li Wang, Yu-Lin Li, Mou-Xiong Zheng, Xu-Yun Hua, Jia-Jia Wu, Fei-Fei Yang, Nan Yang, Xia He, Li-Juan Ao, Jian-Guang Xu

“…This study is aimed at investigating brain structural changes and structural network properties in complete spinal cord injury (SCI) patients, as well as their relationship with clinical variables. …”
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Comparative Structural and Biophysical Investigation of <i>Lycosa erythrognatha</i> Toxin I (LyeTx I) and Its Analog LyeTx I-b by Amanda Neves de Souza, Gabriele de Azevedo Cardoso, Lúcio Otávio Nunes, Christopher Aisenbrey, Evgeniy Salnikov, Kelton Rodrigues de Souza, Ahmad Saad, Maria Elena de Lima, Jarbas Magalhães Resende, Burkhard Bechinger, Rodrigo Moreira Verly

“…Both peptides were isotopically labeled with ²H₃-Ala and ¹⁵N-Leu to facilitate structural studies via NMR spectroscopy. <b>Results:</b> Circular dichroism and solid-state NMR analyses revealed that, while both peptides adopt α-helical conformations in membrane mimetic environments, LyeTx I-b exhibits a more amphipathic and extended helical structure, which correlates with its enhanced membrane interaction. …”
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Properties of 3D Double-Arrow Negative Poisson’s Ratio Lattice Structure under Quasi-Static Compression and Low-Speed Impact by Fuzhen Sun, Meng Liu, Baoming Wang, Na Yang, Jianfeng Wang, Keqian Cai, Zizhi Liu

“…This type of structure can be used to design lightweight components. …”
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Enhancing the energy absorption capacity of Ti–6Al–4V lattice structure manufactured by additive manufacturing through β-annealing by Yi Ren, Wei Ran, Yongxun Li, Bowen Xue, Wei Chen

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Three-Dimensional Storm Structure and Low-Level Boundaries at Different Stages of Cyclic Mesocyclone Evolution in a High-Precipitation Tornadic Supercell by Daniel P. Betten, Michael I. Biggerstaff, Conrad L. Ziegler

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Effects of Different Types of Cognitive Training on Cognitive Function, Brain Structure, and Driving Safety in Senior Daily Drivers: A Pilot Study by Takayuki Nozawa, Yasuyuki Taki, Akitake Kanno, Yoritaka Akimoto, Mizuki Ihara, Ryoichi Yokoyama, Yuka Kotozaki, Rui Nouchi, Atsushi Sekiguchi, Hikaru Takeuchi, Carlos Makoto Miyauchi, Takeshi Ogawa, Takakuni Goto, Takashi Sunda, Toshiyuki Shimizu, Eiji Tozuka, Satoru Hirose, Tatsuyoshi Nanbu, Ryuta Kawashima

“…We explored the effects of three different types of cognitive training on the cognitive function, brain structure, and driving safety of the elderly. Methods. …”
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Molecular beam epitaxy, photocatalytic solar water splitting, and carrier dynamics of InGaN micro-network deep-nano structures by Ishtiaque Ahmed Navid, Yifan Shen, Peng Zhou, Jonathan Schwartz, Yin Min Goh, Tao Ma, Robert Hovden, Theodore Norris, Zetian Mi

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Enhanced Mechanical and Thermal Properties of Waste Electric Porcelain-Based Solar Energy-Absorbing Thermal Storage Ceramics with Interwoven Mullite Structure by Xuejia Zhang, Zhenfei Lv, Junchi Weng, Mengke Fan, Feiyu Fan, Xin Wang, Xuyi Chen, Siqi Shi, Xiulin Shen

“…These SATS ceramics, which feature an exceptional mullite structure, were crafted through the optimization of the sintering process. …”
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Coseismic Deformation Responses due to Geometrical Structure and Heterogeneity of the Accretionary Wedge: Study Case 2010 Mentawai Earthquake, West Sumatra, Indonesia by Alvina K. Kuncoro, Wahyu Srigutomo, Umar Fauzi

“…This active accretionary wedge is identified as the most complicated structure on earth and lies along the Sumatra subduction zone, at which most destructive earthquakes happen in this region. …”
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Band Structure Analysis of La0.7Sr0.3MnO3 Perovskite Manganite Using a Synchrotron by Hong-Sub Lee, Hyung-Ho Park

“…Various characteristics of these oxides originate from the band structure. In this study, we introduce a band structure analysis technique using a soft X-ray energy source to study a La0.7Sr0.3MnO3 (LSMO) oxide semiconductor. …”
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Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing by Atsushi Yoshimori, Jürgen Bajorath

“…Abstract Analogue series (AS) are generated during compound optimization in medicinal chemistry and are the major source of structure–activity relationship (SAR) information. …”
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Influence of Tool Pin Profiles on Aluminium Alloy A356 and Ceramic-Based Nanocomposites for Light Weight Structures by Friction Stir Processing by L. Karthick, Mruthunjaya M., Srinivas. S., Prasanna Venkatesh R., Naveen Kumar Gurajala, Meghavath Mothilal, Hari Banda

“…In this research, the main aim is to focus the enhancement of aluminium-based metal matrix composites for improving the attributes of light weight metals, aerospace structures and other tailor blank material properties. …”
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A conceptual approach to defining a structure for spatially distributed network-centric system for controlling the tier of air defense missile cover by В.Є. Шамко

Subjects: “…system, air defense missile cover, control authorities, structure, effectiveness, method, control function, control task.…”
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A Soliton Hierarchy Associated with a Spectral Problem of 2nd Degree in a Spectral Parameter and Its Bi-Hamiltonian Structure by Yuqin Yao, Shoufeng Shen, Wen-Xiu Ma

“…Associated with so~(3,R), a new matrix spectral problem of 2nd degree in a spectral parameter is proposed and its corresponding soliton hierarchy is generated within the zero curvature formulation. Bi-Hamiltonian structures of the presented soliton hierarchy are furnished by using the trace identity, and thus, all presented equations possess infinitely commuting many symmetries and conservation laws, which implies their Liouville integrability.…”
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Three-dimensional flow structures modelling based on a depth-integrated method in a sharply curved open channel over topography by Lugina Fikry Purwa, Uchida Tatsuhiko, Blanckaert Koen

“…The benefit of using the BVC technique instead of the 2D model is verified; the 2D model is unable to replicate the profile since it does not take into account three-dimensional flow structures. As seen above, the BVC method is helpful in evaluating the river environment because it can account for the complicated material transports caused by three-dimensional flows in the meandering sections of the river channel.…”
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Pore Structure and Fractal Characteristics of Shale under the Control of Bedding and Size: A Case Study of Shale from the Longmaxi Formation in China by Yao Cheng, Yifeng Xie, Yulin Ma, Yanlin Zhao

“…In terms of pore structure characteristics, we found that the pores of shale samples were well developed and connected, forming a large number of pore clusters. …”
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Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches by P. Srinivasan, P. Chella Perumal, A. Sudha

“…This work is an attempt to emphasize the structural and functional relationship of Nek6 protein based on homology modeling and binding pocket analysis. …”
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