Discovery and Characterization of Two Selective Inhibitors for a Mu-Class Glutathione S-Transferase of 25 kDa from <i>Taenia solium</i> Using Computational and Bioinformatics Tools by César Sánchez-Juárez, Roberto Flores-López, Lluvia de Carolina Sánchez-Pérez, Ponciano García-Gutiérrez, Lucía Jiménez, Abraham Landa, Rafael A. Zubillaga

“…The workflow involved modeling and refining the 3D structure from the sequence using the AlphaFold algorithm and all-atom molecular dynamics simulations with an explicit solvent. …”
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Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics by Andreas Gavrielides, Thomas Duguet, Maëlenn Aufray, Corinne Lacaze-Dufaure

“…In parallel, a model is created with a multistep cross-linking procedure. In this work, all-atom molecular dynamics (MD) simulations are performed with LAMMPS and the GAFF 1.8 force field. …”
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Counterintuitive DNA destabilization by monovalent salt at high concentrations due to overcharging by Chen Zhang, Fu-Jia Tian, Hong-Wei Zuo, Qi-Yuan Qiu, Jia-Hao Zhang, Wei Wei, Zhi-Jie Tan, Yan Zhang, Wen-Qiang Wu, Liang Dai, Xing-Hua Zhang

“…From 1 M to 4 M, DNA duplex is destabilized by about 0.3 k B T/bp and the melting temperature decreases by about 10 oC. Our all-atom simulations reveal this effect is caused by overcharging, where excessive ion absorption inverts the effective DNA charge from negative to positive. …”
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Syntheses and crystal structures of the cerium-based coordination polymers poly[(acetic acid)bis(μ-5-carboxythiophene-2-carboxylato)bis(μ-thiophene-2,5-dicarboxylato)dicerium(III)]... by Niklas Ruser, Christian Näther, Norbert Stock

“…The two CeIII cations are each coordinated by eight oxygen atoms in the form of distorted square antiprisms. …”
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MDFGNN-SMMA: prediction of potential small molecule-miRNA associations based on multi-source data fusion and graph neural networks by Jianwei Li, Xukun Zhang, Bing Li, Ziyu Li, Zhenzhen Chen

“…Firstly, MDFGNN-SMMA extracted features of Atom Pairs fingerprints and Molecular ACCess System fingerprints to derive fusion feature vectors for small molecules (SMs). …”
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Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning by V. Vigna, T. F. G. G. Cova, A. A. C. C. Pais, E. Sicilia

“…Our findings indicate that the Extreme Gradient Boosting Classifier (XGBC) paired with AtomPairs2D descriptors delivers the highest predictive accuracy and robustness. …”
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Palladium-catalyzed Suzuki–Miyaura cross-coupling with $\alpha $-aminophosphonates based on 1,3,4-oxadiazole as ligands by Hkiri, Shaima, Touil, Soufiane, Samarat, Ali, Sémeril, David

“…The synthesis of a palladium complex bearing two diethyl[(5-phenyl-1,3,4-oxadiazol-2-ylamino)(4-nitrophenyl)methyl]phosphonates as ligands has demonstrated the ability of this type of $\alpha $-aminophosphonates to coordinate to the palladium(II) ion via their electronically enriched nitrogen atom of the 1,3,4-oxadiazole ring. The complex was fully characterized by elemental analysis, infrared, NMR and mass spectrometry. …”
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6-Bromoindole- and 6-Bromoindazole-Based Inhibitors of Bacterial Cystathionine γ-Lyase Containing 3-Aminothiophene-2-Carboxylate Moiety by Roman A. Novikov, Dmitry N. Platonov, Alexander Yu. Belyy, Konstantin V. Potapov, Maxim A. Novikov, Yury V. Tomilov, Olga I. Kechko, Tatiana A. Seregina, Anastasia S. Zemskaya, Pavel N. Solyev, Vladimir A. Mitkevich

“…Their syntheses are based on 6-bromoindole, 6-bromoindazole and methyl 5-(bromomethyl)-3-((ethoxycarbonyl)amino)thiophene-2-carboxylate as the main building blocks, assembling the rest of the heterocyclic system on their basis at the nitrogen atom. We assessed the ability of the new inhibitors to potentiate the antimicrobial activity of gentamicin.…”
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Shape and Measurement Monitoring of Inrush Current Characteristics of a Battery-Capacitive Energy Storage Device with Two-Channel Digital Oscilloscope by V. P. Vasilevich, M. V. Zbyshinskaya

“…The LIB part of the storage device is made on the basis of the ATOM 10 multifunctional motor drive device of the new generation, which contains 15 V lithium-ion battery and 9.4 A·h capacity. …”
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GS-DTA: integrating graph and sequence models for predicting drug-target binding affinity by Junwei Luo, Ziguang Zhu, Zhenhan Xu, Chuanle Xiao, Jingjing Wei, Jiquan Shen

“…First, each drug is modeled as a graph, in which a vertex is an atom and an edge represents interaction between atoms. …”
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Limited data based kinetic modeling and optimization of propionic acid synthesis over supported Rh/C catalyst by László Balogh, Jenő Bódis, Botond Szilágyi, Ágnes Bárkányi, Attila Egedy

“…A method for synthesizing propionic acid is through the heterogeneous catalytic reaction route between ethylene gas, carbon monoxide, and water. The atom efficiency of the process is 100% with the possibility of fully separating the products and recirculating the unreacted starting materials. …”
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Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach by Mohammad Sadegh Sadeghi Googheri, Davide Campagnol, Paolo Ugo, Samira Hozhabr Araghi, Najmeh Karimian

“…Interactions and binding energies were examined using all-atom molecular dynamics (MDs) simulations and structural interaction fingerprint (SIFt) calculations. …”
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Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface by Puneet Kumar Shaw, Jehan Taraporewalla, Sohaib Raza, Akash Kumar, Rimisha Duttagupta, Hafizur Rahaman, Dipankar Saha

“…Nanoscaled devices based on atom-thin 2D layered materials, exhibit promising switching between non-conducting and conducting states. …”
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Metal-Based Antibacterial and Antifungal Agents: Synthesis, Characterization, and In Vitro Biological Evaluation of Co(II), Cu(II), Ni(II), and Zn(II) Complexes with Amino Acid-Der... by Zahid H. Chohan, M. Arif, Muhammad A. Akhtar, Claudiu T. Supuran

“…The magnetic moment data suggested for the complexes to have an octahedral geometry around the central metal atom. The electronic spectral data also supported the same octahedral geometry of the complexes. …”
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Effects of NiAl on precipitation behavior and mechanical properties of M2C strengthened secondary hardening steel by Yangxin Wang, Aijun Li, Tong wang, Junjie Sheng, Xin Cao, Chundong Hu, Han Dong

“…The influence of NiAl on the precipitation behavior of M2C and its precipitation strengthening effect were studied using atom probe tomography, transmission electron microscopy, and first-principles calculations. …”
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High-entropy alloys: Electrochemical Nanoarchitectonics toward high-performance Water splitting by Christian Iffelsberger, Katarina A. Novčić, Eva Kolíbalová, Frank-Michael Matysik, Martin Pumera

“…High-entropy alloys (HEAs) offer unprecedented catalytic properties over single-composition nanoparticles or single atom engineered materials. Traditionally, the Hume–Rothery rule suggests that only size-and-structure similar elements can be mixed in conventional alloying, which limits the possible combinations of alloying elements. …”
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Selective synthesis of phosphate mono-esters with an acidic modified niobium oxide catalyst by Jens Wéry, Sofia Radelicki, Thomas J.N. Hooper, Margot Houbrechts, Kwinten Janssens, Wouter Stuyck, Dimitrios Sakellariou, Dirk E. De Vos

“…The atom-efficient esterification of phosphoric acid was investigated for the selective synthesis of phosphate mono-esters using an acid treated niobium oxide catalyst, avoiding the use of amines as is common in literature. …”
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Ion irradiation introduced high-density core-shell structured nanoprecipitates in FeCrNi by Yizhou Qian, Xiaolei Ma, Kangkang Wen, Siyu Chen, Yiheng Chen, Yugang Wang, Tongde Shen, Gang Sha, Chenxu Wang

“…Transmission Electron Microscopy (TEM) and Atom Probe Tomography (APT) results show the unique core-shell structure of these NPs, consisting of Cr-rich M23C6 carbides cores and Ni-rich shells. …”
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Antimicrobial Activity of the Synthesized of Copper Chalcogenide Nanoparticles by N. G. Mbewana-Ntshanka, M. J. Moloto, P. K. Mubiayi

“…The sensitivity of copper oxide nanoparticles is attributed to the smaller size of oxygen atom which strongly affects its reactivity and stability and hence very stable and highly reactive compared to sulfur and selenium.…”
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