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► 3D porous lithium manganese oxides have been fast prepared by a phase-inversion process. ► It exhibited excellent rate capability and cycling performance at room temperature. ► ...Al-doped spinel had a better cycling capability at 55°C than the undoped one. ► It could be a promising cathode material for high-power lithium-ion batteries.
In this work, three-dimensionally porous spinel-type lithium manganese oxides were prepared by a phase-inversion technology using poly(methyl methacrylate) (PMMA) as the template and followed by annealing at a high temperature. The morphology was observed on scanning electron microscopy and transmission electron microscopy, and the crystal structure was determined from the X-ray diffraction pattern. Effect of Al-doping on the electrochemical properties of the product was studied by cyclic voltammetry and galvanostatic charge–discharge measurements. LiAl0.1Mn1.9O4 (LAMO) displays better rate and cycling capabilities than the pristine LiMn2O4 (LMO) at room temperature. It also exhibits an enhanced cycling performance at 55°C due to doping with Al. The results suggest that the obtained LAMO could develop into a promising cathode material for lithium-ion batteries.
Host-guest binding, despite the relatively simple structural and chemical features of individual components, still poses a challenge in computational modelling. The extreme underperformance of ...standard end-point methods in host-guest binding makes them practically useless. In the current work, we explore a potentially promising modification of the three-trajectory realization. The alteration couples the binding-induced structural reorganization into free energy estimation and suffers from dramatic fluctuations in internal energies in protein-ligand situations. Fortunately, the relatively small size of host-guest systems minimizes the magnitude of internal fluctuations and makes the three-trajectory realization practically suitable. Due to the incorporation of intra-molecular interactions in free energy estimation, a strong dependence on the force field parameters could be incurred. Thus, a term-specific investigation of transferable GAFF derivatives is presented, and noticeable differences in many aspects are identified between commonly applied GAFF and GAFF2. These force-field differences lead to different dynamic behaviors of the macrocyclic host, which ultimately would influence the end-point sampling and binding thermodynamics. Therefore, the three-trajectory end-point free energy calculations are performed with both GAFF versions. Additionally, due to the noticeable differences between host dynamics under GAFF and GAFF2, we add additional benchmarks of the single-trajectory end-point calculations. When only the ranks of binding affinities are pursued, the three-trajectory realization performs very well, comparable to and even better than the regressed PBSA_E scoring function and the dielectric constant-variable regime. With the GAFF parameter set, the TIP3P water in explicit solvent sampling and either PB or GB implicit solvent model in free energy estimation, the predictive power of the three-trajectory realization in ranking calculations surpasses all existing end-point methods on this dataset. We further combine the three-trajectory realization with another promising modified end-point regime of varying the interior dielectric constant. The combined regime does not incur sizable improvements for ranks and deviations from experiment exhibit non-monotonic variations.
Light detection and ranging (lidar) is widely accepted as an indispensable sensor for autonomous vehicles. There are two fundamental challenges in a lidar system: optical beam steering technique and ...ranging method. Optical phased array (OPA) is considered as one of the most promising beam steering schemes due to its solid state, compact size, and high reliability. As for ranging method, time-of-flight and frequency-modulate continuous-wave (FMCW) are commonly utilized in numerous research. However, they are impractical to commercial OPA lidar due to either requiring excessive optical power or the poor stability, high complexity, and high insertion loss of the FMCW source. As a result, the development of OPA lidars is significantly hindered by the lack of a feasible ranging method. In this paper, we present a phase-modulated continuous-wave (PhMCW) ranging method with excellent ranging accuracy and precision. Ranging error as low as 0.1 cm and precision on the order of 3.5 cm are achieved. In addition, theoretical and experimental study on simultaneous velocity measurement is carried out and velocity error as low as 0.15 cm/s is obtained. Finally, we develop a proof-of-concept OPA-PhMCW lidar and obtain a point cloud with excellent fidelity. Our work paves a novel approach to solid-state, cost-effective and high-performance OPA lidars.
In recent years, a new technology, mixed reality (MR), has emerged and surpassed the limitations of augmented reality (AR) with its inability to interact with hologram. This study aimed to ...investigate the feasibility of the application of MR in mandible reconstruction with fibula flap.
Computed tomography (CT) examination was performed for one cadaveric mandible and ten fibula bones. Using professional software Proplan CMF 3.0 (Materialize, Leuven, Belgium), we created a defected mandibular model and simulated the reconstruction design with these 10 fibula bones. The surgical plans were transferred to the HoloLens. We used HoloLens to guide the osteotomy and shaping of the fibular bone. After fixing the fibular segments using the Ti template, all segments underwent a CT examination. Before and after objects were compared for measurements of the location of fibular osteotomies, angular deviation of fibular segments, and intergonial angle distances.
The mean location of the fibular osteotomies, angular deviation of the fibular segments, and intergonial angle distances were 2.11 ± 1.31 mm, 2.85°± 1.97°, and 7.24 ± 3.42 mm, respectively.
The experimental results revealed that slight deviations remained in the accuracy of fibular osteotomy. With the further development of technology, it has the potential to improve the efficiency and precision of the reconstructive surgery.
The COVID-19 has emerged as an epidemic, causing severe pneumonia with a high infection rate globally. To better understand the pathogenesis caused by SARS-CoV-2, we developed a rhesus macaque model ...to mimic natural infection via the nasal route, resulting in the SARS-CoV-2 virus shedding in the nose and stool up to 27 days. Importantly, we observed the pathological progression of marked interstitial pneumonia in the infected animals on 5–7 dpi, with virus dissemination widely occurring in the lower respiratory tract and lymph nodes, and viral RNA was consistently detected from 5 to 21 dpi. During the infection period, the kinetics response of T cells was revealed to contribute to COVID-19 progression. Our findings implied that the antiviral response of T cells was suppressed after 3 days post infection, which might be related to increases in the Treg cell population in PBMCs. Moreover, two waves of the enhanced production of cytokines (TGF-α, IL-4, IL-6, GM-CSF, IL-10, IL-15, IL-1β), chemokines (MCP-1/CCL2, IL-8/CXCL8, and MIP-1β/CCL4) were detected in lung tissue. Our data collected from this model suggested that T cell response and cytokine/chemokine changes in lung should be considered as evaluation parameters for COVID-19 treatment and vaccine development, besides of observation of virus shedding and pathological analysis.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
End-point free-energy methods as an indispensable component in virtual screening are commonly recognized as a tool with a certain level of screening power in pharmaceutical research. While a huge ...number of records could be found for end-point applications in protein–ligand, protein–protein, and protein–DNA complexes from academic and industrial reports, up to now, there is no large-scale benchmark in host–guest complexes supporting the screening power of end-point free-energy techniques. A good benchmark requires a data set of sufficient coverage of pharmaceutically relevant chemical space, a long-time sampling length supporting the trajectory approximation of the ensemble average, and a sufficient sample size of receptor–acceptor pairs to stabilize the performance statistics. In this work, selecting a popular family of macrocyclic hosts named cucurbiturils, we construct a large data set containing 154 host–guest pairs, perform extensive end-point sampling of several hundred nanosecond lengths for each system, and extract the free-energy estimates with a variety of end-point free-energy techniques, including the advanced three-trajectory dielectric-constant-variable regime proposed in our recent work. The best-performing end-point protocol employs GAFF2 for solute descriptions, the three-trajectory end-point sampling regime, and the MM/GBSA Hamiltonian in free-energy extraction, achieving a high ranking metrics of Kendall τ > 0.6, a Pearlman predictive index of ∼0.8, and a high scoring power of Pearson r > 0.8. The current project as the first large-scale systematic benchmark of end-point methods in host–guest complexes in academic publications provides solid evidence of the applicability of end-point techniques and direct guidance of computational setups in practical host–guest systems.
Despite the massive application of end-point free energy methods in protein–ligand and protein–protein interactions, computational understandings about their performance in relatively simple and ...prototypical host–guest systems are limited. In this work, we present a comprehensive benchmark calculation with standard end-point free energy techniques in a recent host–guest dataset containing 13 host–guest pairs involving the carboxylated-pillar6arene host. We first assess the charge schemes for solutes by comparing the charge-produced electrostatics with many ab initio references, in order to obtain a preliminary albeit detailed view of the charge quality. Then, we focus on four modelling details of end-point free energy calculations, including the docking procedure for the generation of initial condition, the charge scheme for host and guest molecules, the water model used in explicit-solvent sampling, and the end-point methods for free energy estimation. The binding thermodynamics obtained with different modelling schemes are compared with experimental references, and some practical guidelines on maximizing the performance of end-point methods in practical host–guest systems are summarized. Further, we compare our simulation outcome with predictions in the grand challenge and discuss further developments to improve the prediction quality of end-point free energy methods. Overall, unlike the widely acknowledged applicability in protein–ligand binding, the standard end-point calculations cannot produce useful outcomes in host–guest binding and thus are not recommended unless alterations are performed.
To analyze the clinical characteristics of cases of novel coronavirus pneumonia and a preliminary study to explore the relationship between different clinical classification and liver damage.
...Consecutively confirmed novel coronavirus infection cases admitted to seven designated hospitals during January 23, 2020 to February 8, 2020 were included. Clinical classification (mild, moderate, severe, and critical) was carried out according to the diagnosis and treatment program of novel coronavirus pneumonia (Trial Fifth Edition) issued by the National Health Commission. The research data were analyzed using SPSS19.0 statistical software. Quantitative data were expressed as median (interquartile range), and qualitative data were expressed as frequency and rate.
32 confirmed cases that met the inclusion criteria were included. 28 cases were of mild or moderate type (87.50%), and four cases (12.50%) of severe or critical type. Four cases (12.5%) were combined with one underlying disease (bronchial asthma, coronary heart disease, malignant tumor, chronic kidney disease), and one case (3.13%) was simultaneously combined with high blood pressure and malignant tumor. The results of laboratory examination showed that the alanine aminotransferase (ALT), aspartate aminotransferase (AST), albumin (ALB), and total bilirubin (TBil) for entire cohort were 26.98 (16.88 ~ 46.09) U/L and 24.75 (18.71 ~ 31.79) U/L, 39.00 (36.20 ~ 44.20) g/L and 16.40 (11.34 ~ 21.15) μmol/L, respectively. ALT, AST, ALB and TBil of the mild or moderate subgroups were 22.75 (16.31 ~ 37.25) U/L, 23.63 (18.71 ~ 26.50) U/L, 39.70 (36.50 ~ 46.10) g/L, and 15.95 (11.34 ~ 20.83) μmol/L, respectively. ALT, AST, ALB and TBil of the severe or critical subgroups were 60.25 (40.88 ~ 68.90) U/L, 37.00 (20.88 ~ 64.45) U/L, 35.75 (28.68 ~ 42.00) g/L, and 20.50 (11.28 ~ 25.00) μmol/L, respectively.
The results of this multicenter retrospective study suggests that novel coronavirus pneumonia combined with liver damage is more likely to be caused by adverse drug reactions and systemic inflammation in severe patients receiving medical treatment. Therefore, liver function monitoring and evaluation should be strengthened during the treatment of such patients.
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