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Although anaplasmosis cases have been nationally identified in China, no human isolates of A. phagocytophilum have been obtained, which limits the analysis of any molecular and genetic contributions to patients' severe clinical manifestations and the study of the bacteria's pathogeneses in China. Given this situation, a joint project was conducted in 2009–2010. A total of 421 febrile cases of unknown etiology were collected and the patients' blood samples were collected for laboratory diagnoses including serologic diagnosis based on the four-fold rise in the anti- A. phagocytophilum IgG titer by indirect micro-immunofluorescence assay (IFA), positive PCR assay and confirmation of A. phagocytophilum DNA and positive culture of A. phagocytophilum and confirmed by amplification and sequencing of the 16S rRNA and ank A genes of the A. phagocytophilum isolates. A total of 570 ticks were collected from the patients' domestic animals (456) and from wild fields (114) for culturing and amplifying and sequencing the 16S rRNA gene of A. phagocytophilum. Phylogenetic analyses were performed on the 16S rRNA and ank A gene sequences of the isolates and the ticks tested in the study. A total of 46 (10.9%) confirmed and 16 (3.8%) probable cases were diagnosed and severe clinical features and higher mortality rates were observed in these Chinese patients. Five isolates were obtained and the 16S rRNA genes of the 5 isolates were conserved but variety for ank A genes. Two human isolates and 1 tick isolate from Shandong Peninsula, where all patients exhibited severe clinical manifestations, were grouped as one clan based on the phylogenetic analyses, while 2 other human isolates were clustered in a second clan. 43.5% of H. longicornis were infected with A. phagocytophilum.The present study is the first to obtain clinical isolates of A. phagocytophilum in China. The diversity of the ank A genes of Chinese isolates will help us to further discern the relationship between the variations in the ank A genes and the severity of the disease's clinical manifestations in China.

The molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method for GROMACS (g_mmpbsa) is an open-source tool that is capable of reading the trajectories generated by GROMACS and calculating the binding free energy using the MM-PBSA method. However, there are multiple force fields available for users to choose from in the GROMACS software, and there are also different solvent water models to combine with the chosen force fields. These different combinations of parameters may significantly impact the results of g_mmpbsa calculation. Unfortunately, the exact combination of force field and solvent water that can well calculate the free energy of the receptor-ligand binding in GROMACS has not been explored yet. To resolve the above issues, this study mainly explored the molecular dynamics (MD) simulations by GROMACS with the six commonly used force fields and three solvent water models, in combination with g_mmpbsa, to calculate the binding free energies of the influenza virus neuraminidase and its mutants with inhibitor oseltamivir carboxylate and compared the present results with previous published results of Amber software from ours and other researchers. Finally, we provided an optimized calculation model, as well as suggestions that may serve as advice and guidance for future computer-aided designs of drug molecules. K E Y W O R D Sbinding free energy, g_mmpbsa, MM-PBSA methods, neuraminidase Jiayi Ren and Xiaohui Yuan contributed equally to this work.

One of the challenges to realize large-scale water splitting is the sluggish kinetics of the anode reaction. Nowadays, metal phosphates are widely used as high-efficiency catalysts for the oxygen evolution reaction (OER). In this work, we studied common phosphoric acid salts including orthophosphate, pyrophosphate, and tripolyphosphate in a bimetallic catalyst to explore the effect of the anion in phosphate-based OER electrocatalysts. CoÀFe-Pi, CoÀFe-Pyro, and CoÀFe-Pyro were successfully synthesized through a simple and convenient coprecipitation method. Among them, CoÀFe-Pyro exhibits the best electrocatalytic activity, with a low overpotential of 276 mV at a current density of 10 mA cm À2 , a small Tafel slope of 32 mV dec À1 , and a durable stability of about 90 % after 30000 s at 1.62 V vs. RHE in 1 M KOH. XRD reveals the amorphous structure of the materials and XPS confirms the formation of CoÀFe-Pyro. SEM and TEM present the nanosheets with a porous structure on the surface of CoÀFe-Pyro. The distribution and ratio of the elements in CoÀFe-Pyro are confirmed by using EDS and ICP-AES. Therefore, this work promotes a new thought regarding the anion structure in the phosphate-based electrocatalysts.

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