Hybrid Materials Based on Carbon Nanotubes and Tetra- and Octa-Halogen-Substituted Zinc Phthalocyanines: Sensor Response Toward Ammonia from the Quantum-Chemical Point of View by Pavel Krasnov, Victoria Ivanova, Darya Klyamer, Dmitry Bonegardt, Aleksandr Fedorov, Tamara Basova

“…This paper presents the results of quantum-chemical modeling performed by the Density Functional-Based Tight Binding (DFTB) method to investigate the change in the band structure of hybrid materials based on carbon nanotubes and unsubstituted, tetra-, or octa-halogen-substituted zinc phthalocyanines upon the adsorption of ammonia molecules. The study showed that the electrical conductivity of these materials and its changes in the case of interaction with ammonia molecules depend on the position of the impurity band formed by the orbitals of macrocycle atoms relative to the forbidden energy gap of the hybrids. …”
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DEPENDENCE OF A GAS-PHASE DNA GLOBULE SIZE ON CHAIN LENGTH by T. N. Goryachkovskaya, A. S. Kozlov, V. M. Popik, N. A. Kolchanov, S. E. Peltek

“…Modern trends in using DNA in nano- and biotechnologies generated the need for new methods of analyzing DNA molecules with up-to-date equipment. We developed a method of mild nondestructive ablation with terahertz radiation for bringing DNA molecules to aerosol. …”
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Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field by Madhusoodanan Mannoor, Sangmo Kang, Yong Kweon Suh

“…Molecular dynamics simulation of self-assembly of surfactant span80 molecules to form reverse micelles in nonpolar liquid dodecane is carried out. …”
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Suppression of renal crystal formation, inflammation, and fibrosis by blocking oncostatin M receptor β signaling by Ryusuke Deguchi, Tadasuke Komori, Shimpei Yamashita, Tomoko Hisaoka, Mizuki Kajimoto, Yasuo Kohjimoto, Isao Hara, Yoshihiro Morikawa

“…The anti-OSMRβ antibody abrogated OSM-induced phosphorylation of STAT3 and expression of crystal-binding molecules (Opn, Anxa1, Anxa2) and inflammation/fibrosis-associated molecules (Tnfa, Tgfb, Col1a2) in renal tubular epithelial cells and fibroblasts. …”
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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

“…The reactive sites around the molecules were identified using Fukui function investigations. …”
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Postnatal expression of Cat-315-positive perineuronal nets in the SAMP10 mouse primary somatosensory cortex by Hiroshi Ueno, Yu Takahashi, Sachiko Mori, Eriko Kitano, Shinji Murakami, Kenta Wani, Yosuke Matsumoto, Motoi Okamoto, Takeshi Ishihara

“…However, it is not clear which molecules in PNNs have these functions. We have previously reported that Cat-315-positive molecules were not expressed in the PNNs of the senescence-accelerated model (SAM)P10 strain model mice at 12 months of age. …”
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Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations by Nisarg Rana, Priyanka Solanki, Rukmankesh Mehra, Anu Manhas

“…From a virtual screening of 2,36,561 natural product molecules, 12,764 molecules were retrieved, and 3,277 unique molecules were screened. …”
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Environmental microbial communications in gram-positive and gram-negative bacteria by P. Srikanth, D. Sivakumar, J. Nouri

“…Among those autoinducers, five major principal signal molecules are perturbed about side the classical quorum sensing system. …”
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Zwitterion Effect of Cow Brain Protein towards Efficiency Improvement of Dye-Sensitized Solar Cell (DSSC) by Denny Widhiyanuriyawan, Prihanto Trihutomo, Sudjito Soeparman, Lilis Yuliati

“…The reduction of cavities in the layers indicates that protein molecules fill cavities that exist between TiO2 molecules. …”
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Leukocyte migration in experimental inflammatory bowel disease by E. P. Van Rees, M. J. H. J. Palmen, F. R. W. Van De Goot, B. A. Macher, L. A. Dieleman

“…Emigration of leukocytes from the circulation into tissue by transendothelial migration, is mediated subsequently by adhesion molecules such as selectins, chemokines and integrins. …”
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Hydrophilicity–Hydrophobicity Characteristics of Solid Surfaces and the State of Water near Surfaces of a Various Nature by Yu.I. Tarasevich, I.G. Polyakova, V.E. Polyakov

“…The localised model can be used to describe the state of motion of water molecules at a hydrophilic surface, while the motion of water molecules near a hydrophobic surface conforms to the non-localised model.…”
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Development and experimental validation of a machine learning model for the prediction of new antimalarials by Mukul Kore, Dimple Acharya, Lakshya Sharma, Shruthi Sridhar Vembar, Sandeep Sundriyal

“…Abstract A large set of antimalarial molecules (N ~ 15k) was employed from ChEMBL to build a robust random forest (RF) model for the prediction of antiplasmodial activity. …”
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Modelling of quantum yields in photocatalytic membrane reactors immobilising titanium dioxide by Ignazio Renato Bellobono, Giulia de Martini, Paola Maria Tozzi, Carmen Canevali, Franca Morazzoni, Roberto Scotti, Riccardo Bianchi

“…For some model molecules (methanoic and ethanoic acids, methane, and phenol), systematic investigations of quantum yields were carried out in the present paper, as a function of concentration and of absorbed radiant power. …”
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CoTCPP integrates with BiOBr microspheres for improved solar-driven CO2 reduction performance by Lina Li, Yi Zhang, Gaopeng Liu, Tiange Wei, Junze Zhao, Bin Wang, Mengxia Ji, Yuanbin She, Jiexiang Xia, Huaming Li

“…The introduced CoTCPP significantly enhanced light absorption properties, promoted rapid separation of photogenerated carriers and boosted the chemisorption of CO2 molecules. The metal Co2+ at the center of the porphyrin molecules also acts as adsorption center for CO2 molecules, accelerating the CO2 conversion into CO and CH4. …”
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Drug discovery and mechanism prediction with explainable graph neural networks by Conghao Wang, Gaurav Asok Kumar, Jagath C. Rajapakse

“…XGDP represents drugs with molecular graphs, which naturally preserve the structural information of molecules and a Graph Neural Network module is applied to learn the latent features of molecules. …”
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Solvation-Assisted Young’s Modulus Control of Single-Crystal Fullerene C𝟕𝟎 Nanowhiskers by Tokushi Kizuka, Kun'ichi Miyazawa, Takayuki Tokumine

“…Single-crystal nanowhiskers (NWs) composed of fullerene C70 molecules were synthesized by the liquid-liquid interfacial precipitation method that used m-xylene as a saturated solution of C70 molecules. …”
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Nanomédicaments pour le traitement de maladies graves et recherches duales by Couvreur, Patrick

“…The use of nanotechnologies for the encapsulation of pharmacologically active molecules (nanomedicines) has enhanced the delivery of these molecules within the body after administration. …”
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Development of a Sensitive Chemiluminescence Immunoassay for the Quantification of Folic Acid in Human Serum by Xiang Chen, Qiyang Zhou, Ting Zhang, ChunXin Wang, Zheng Yu, Hadji Ahamada, Zhonghu Bai, Xuan Huang

“…Streptavidin (SA) was labeled to magnetic beads by an 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide/N-hydroxysuccinimide (EDAC/NHS) method. Activated biotin molecules were labeled to FBP molecules purified from milk. …”
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β-glucan attenuates intestinal ischemia-reperfusion injury in mice by promoting glucagon-like peptide-1 secretion by WANG Wei, HAN Ben, SUN Lihua

“…While, the mRNA levels of the 3 molecules were obviously higher and the Chiu's score was lower in the II/R+BG group than the II/R group (P<0.05). …”
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Reactivity in cell culture medium and in vitro anticancer activity of 3,5-di-tert-butylcatechol: link to metal-catechol interactions by Aviva Levina, Debbie C. Crans, Peter A. Lay

“…IntroductionCatechol moieties are common in natural bioactive molecules, and their ability to bind metal ions is widely explored both naturally with siderophores and in the development of metal-based drugs. …”
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