Novel Computational Methodologies for Structural Modeling of Spacious Ligand Binding Sites of G-Protein-Coupled Receptors: Development and Application to Human Leukotriene B4 Recep... by Yoko Ishino, Takanori Harada

“…The core idea of the method is that a molecular dynamics simulation is used to calculate average 3D coordinates of all atoms of a GPCR protein against heat fluctuation on the picosecond or nanosecond time scale, and then evolutionary computation including receptor-ligand docking simulations functions to determine the rotation angle of each helix of a GPCR protein as a movement on a longer time scale. …”
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Effects of Silica Nanoparticles and Silica-Zirconia Nanoclusters on Tribological Properties of Dental Resin Composites by Henry A. Rodríguez, Herley Casanova

“…Roughness was measured through atomic force microscopy (AFM) while nanohardness was evaluated by nanoindentation. …”
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Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects by Christoph Kirsch, Christian Dreßler, Daniel Sebastiani

“…They diffuse via an interstitialcy mechanism usually involving 2 or 3 atoms. Moreover, Frenkel defects are found to play a role in Li _12 Si _7 and Li _13 Si _4 only, as their formation energies are relatively high in Li _1 Si _1 and Li _15 Si _4 . …”
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Observation of the non-Hermitian skin effect and Fermi skin on a digital quantum computer by Ruizhe Shen, Tianqi Chen, Bo Yang, Ching Hua Lee

“…Abstract Lately, the non-Hermitian skin effect (NHSE) has been demonstrated in various classical metamaterials and even ultracold atomic arrays. Yet, its interplay with many-body dynamics have never been experimentally investigated. …”
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Empirical Correlation of the Morphology of Coiled Carbon Nanotubes with Their Response to Axial Compression by Jabulani R. Barber, Jeffrey S. Boyles, Aldo A. Ferri, Lawrence A. Bottomley

“…Each nanocoil was attached to the apex of a cantilever probe tip; its dimensions and orientation relative to the tip apex were determined with scanning electron microscopy. The atomic force microscope was employed to apply a cyclic axial load on the nanocoil. …”
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Synergistic Effects of Nd Content and Cooling Rate on the Organization and Properties of Al-Nd Alloys by Wenjie Wu, Shuchen Sun, Xiangjie Wang, Xinyu Zhang, Chengcheng Chen, Xin Hong, Yaoyu Yan, Jing Wei, Ganfeng Tu

“…Due to the longer diffusion time of Nd atoms in the slow-cooling region and the formation of compounds, the lattice constant in the slow-cooling region is larger. …”
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Characterization of eDNA from the Clinical Strain Acinetobacter baumannii AIIMS 7 and Its Role in Biofilm Formation by Praveen K. Sahu, Pavithra S. Iyer, Amrita M. Oak, Karishma R. Pardesi, Balu A. Chopade

“…Membrane vesicles (MV) of varying diameter (20–200 nm) containing DNA were found to be released by transmission electron microscopy (TEM) and atomic force microscopy (AFM). An assessment of the characteristics of the eDNA with respect to size, digestion pattern by DNase I/restriction enzymes, and PCR-sequencing, indicates a high similarity with genomic DNA. …”
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Distribution of Heavy Metals in Surface Sediments of the Bay of Bengal Coast by M. Z. H. Khan, M. R. Hasan, M. Khan, S. Aktar, K. Fatema

“…The concentration of heavy metals was measured using Atomic Absorption Spectroscopy and Energy Dispersive X-ray fluorescence instruments. …”
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Electrically tunable THz graphene metasurface wave retarders by Park Hyunwoo, Jeong Sodam, Seo Changwon, Park Hyeongi, Oh Donghak, Shim Jae-Eon, Lee Jaeyeong, Ha Taewoo, Kim Hyeon-Don, Baek Soojeong, Min Bumki, Kim Teun-Teun

“…Specifically, we show that a refractive index for one of the orthogonal polarization states can be electrically controlled by modulating graphene’s conductivity, thereby weakening the capacitive coupling between adjacent meta-atoms in an anisotropic manner. With monolayer graphene, phase retardation of 15° to 81° between two orthogonal polarization states can be achieved. …”
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Wear-resistant Ti/TiCp composite coatings via synchronous powder supplied wire arc additive manufacturing by Xinxin Guo, Ming Ma, Shuaifeng Zhang, Zhengying Wei

“…The heat erosion caused by the titanium alloy melt did not lead to the complete dissolution of the TiC particles; however, the carbon atoms at the edges of these particles diffuse into the molten pool. …”
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On Topological Analysis of Niobium (II) Oxide Network via Curve Fitting and Entropy Measures by Muhammad Kamran Siddiqui, Sana Javed, Sadia Khalid, Mazhar Hussain, Muhammad Shahbaz, Samuel Asefa Fufa

“…With the use of combinatorial methods, such as vertex and edge partitions, we explore the connection between atoms and bonds. Topological indices play a vital part in equipping directions to treat cancers or tumors. …”
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Photoinduced hidden monoclinic metallic phase of VO2 driven by local nucleation by Feng-Wu Guo, Wen-Hao Liu, Zhi Wang, Shu-Shen Li, Lin-Wang Wang, Jun-Wei Luo

“…Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase under low electronic excitation. …”
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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin by Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses

“…The silver clusters containing 6 atoms were proven to be the most stable complexes. …”
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Correlation between Formic Acid Oxidation and Oxide Species on Pt(Bi)/GC and Pt/GC Electrode through the Effect of Forward Potential Scan Limit by Jelena D. Lović

“…Nevertheless, the influence of electronic modification of Pt surface atoms by underlying Bi is present and leads to the stronger adsorption of OH on Pt. …”
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Mechanistic Features of Nanodiamonds in the Lapping of Magnetic Heads by Xionghua Jiang, Zhenxing Chen, Joy Wolfram, Zhizhou Yang

“…Calculation results reveal that the largest embedded pressure is 731.48 GPa and the critical indentation depth δ is 7 nm. Atomic force microscopy (AFM), scanning electron microscopy (SEM), and Auger electron spectroscopy (AES) were used to carry out surface quality detection and analysis of the disk head. …”
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Macroscopic and Microscopic Characterization of the Effect of “Activation” Process on the Performance of Buton Rock Asphalt-Modified Asphalt by Yafei Li, Meng Guo, Xu Liu

“…In order to further clarify the effect of “activation” process on the properties of BRA-modified asphalt from microlevel, atomic force microscopy (AFM) was used to test the microproperties of Buton rock asphalt before and after activation. …”
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Comparative Study of SiO2, Al2O3, and BeO Ultrathin Interfacial Barrier Layers in Si Metal-Oxide-Semiconductor Devices by J. H. Yum, J. Oh, Todd. W. Hudnall, C. W. Bielawski, G. Bersuker, S. K. Banerjee

“…In a previous study, we have demonstrated that beryllium oxide (BeO) film grown by atomic layer deposition (ALD) on Si and III-V MOS devices has excellent electrical and physical characteristics. …”
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Microstructural, morphological, and optical properties of Fe2O3 nanoparticles obtained from Fe-MIM MOF by Olalekan C Olatunde, Murendeni P Ravele, Tunde L Yusuf, Damian C Onwudiwe

“…The results indicated that higher annealing temperatures enhance crystallinity, reduce defect density, and improve atomic mobility. This comprehensive analysis provides valuable insights into the synthesis-structure–property relationships of Fe _2 O _3 nanoparticles, highlighting their potential applications in applications such as gas sensing and photocatalysis.…”
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A novel electrochemical sensor for the determination of cadmium ions based on nitrogen-enriched carbon modified electrode by S. Ghrkhlari, Fatemeh Ahour, S. Keshipour

“…Doping carbon with nitrogen atoms gives a structure with increased valence band energy, leading to acceleration of the electron transfer by creating an interaction of nitrogen’s free electrons with Cd(II), which subsequently increases the peak current value. …”
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Probable maximum precipitation for a coastal site of Tarapur, Maharashtra, India, using intensity–duration–frequency curves by D. Satish Kumar, Manasa Ranjan Behera, Saikrishna Nadella, A. Vinod Kumar

“…Probable maximum precipitation (PMP) for Tarapur, a coastal industrial area, has been assessed by developing intensity–duration–frequency (IDF) curves using Atomic Energy Regulatory Board recommended probabilistic methods. …”
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