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In this paper, a simple chemical precipitation method was proposed to obtain zoledronate functionalized hydroxyapatite (zole-HAP) hybrid nano- biomaterials (zole-HAP-HNBM) which were firstly applied to adsorption. The characterizations of materials verified that the addition of zoledronate declined the crystallinity and transformed the morphology of HAP from short rod shape to microsphere, changed micro structure of the hybrid nanobiomaterial. Adsorption experiments carried out under different conditions showed that adsorption capacity of the nanobiomaterial, enhanced by the addition of zoledronate in preparation, which is equal to 1460.14 mg/g on Pb and 226.33 mg/g on Cu in optimum qualifications, was elevated more than the reported values in many literatures. At last, the sorption mechanisms of HAP and zole-HAP for Pband Cu were probed by experiments and Multifwn program calculation in details. It suggested that the dominant sorption mechanisms of HAP for Pb were ion exchange and dissolution-precipitation rather than surface complexation, while besides the dissolution-precipitation mechanism, surface complexation may contribute more in the adsorption process of 10zole-HAP for Pb. Once considering HAP and 10zole-HAP, removal mechanisms of Cu could involve surface complexation and ion exchange.
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http://dx.doi.org/10.1016/j.jhazmat.2020.122291 | DOI Listing |
J Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFJ Phys Chem B
September 2025
National Research Institute of Chinese Medicine, Ministry of Health and Welfare, Taipei 11221, Taiwan, ROC.
The synthesis of -tetrakis(3,4,5-trimethoxyphenyl)porphyrin [HT(3,4,5-OCH)PP] and cobalt(II) -tetrakis(3,4,5-trimethoxyphenyl)porphyrin [Co(T(3,4,5-OCH)PP)] has been successfully accomplished. The oxidation properties of [Co(T(3,4,5-OCH)PP)] have been assessed through UV-vis, NMR, and EPR techniques. It can be seen in the UV-vis spectrum that adding SbCl caused extra peaks to appear at 674 nm, which means that a π-cation radical was formed.
View Article and Find Full Text PDFJ Infect Dis
September 2025
Center for Global Infectious Disease Research, Seattle Children's Research Institute, Seattle, WA USA.
Sequestration of Plasmodium falciparum-infected erythrocytes (IE) in the microvasculature is a major virulence determinant. While the sequestration of mature stage parasites (trophozoite and schizonts) to vascular endothelium is well established, the conditions that promote ring-stage IE sequestration is less understood. Here, we observed in ring-stage parasites that febrile exposure increased transcript levels of several exported parasite genes involved in the trafficking of the P.
View Article and Find Full Text PDFMol Biol Evol
September 2025
Department of Laboratory Medicine and Pathology, University of Washington Medical Center, Seattle, Washington, USA.
Human parainfluenza virus 2 (HPIV-2) and human parainfluenza virus 4 (HPIV-4) are significant but underappreciated respiratory pathogens, particularly among high-risk populations including children, the elderly, and immunocompromised individuals. In this study, we sequenced 101 HPIV-2 and HPIV-4 genomes from respiratory samples collected in western Washington State and performed comprehensive evolutionary analyses using both new and publicly available sequences. Phylogenetic and phylodynamic analyses revealed that both HPIV-2 and HPIV-4 evolve at significantly faster rates compared to mumps virus, a reference human orthorubulavirus.
View Article and Find Full Text PDFPhys Rev Lett
August 2025
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
We demonstrate a class of Co and CoPc molecular Kondo boxes on the Au(111) surface through scanning tunneling microscopy experiments and first-principles calculations. The π-electron states of the CoPc molecule hybridize with the conduction electron states of the Au(111) substrate, imparting itinerantlike electron characteristics. Because of the high symmetry matching between the d_{π} orbitals of Co adatoms and the π orbitals of CoPc, the large orbital overlap predominates the formation of a Kondo singlet within the molecular complexes that prevail over the competition from the metal substrate, enabling them effectively as the molecular Kondo boxes.
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