Gangliosides are glycolipids in which an oligosaccharide headgroup containing one or more sialic acids is connected to a ceramide. Gangliosides reside in the outer leaflet of the plasma membrane and ...play a crucial role in various physiological processes such as cell signal transduction and neuronal differentiation by modulating structures and functions of membrane proteins. Because the detailed behavior of gangliosides and protein-ganglioside interactions are poorly known, we investigated the interactions between the gangliosides GM1 and GM3 and the proteins aquaporin (AQP1) and WALP23 using equilibrium molecular dynamics simulations and potential of mean force calculations at both coarse-grained (CG) and atomistic levels. In atomistic simulations, on the basis of the GROMOS force field, ganglioside aggregation appears to be a result of the balance between hydrogen bond interactions and steric hindrance of the headgroups. GM3 clusters are slightly larger and more ordered than GM1 clusters due to the smaller headgroup of GM3. The different structures of GM1 and GM3 clusters from atomistic simulations are not observed at the CG level based on the Martini model, implying a difference in driving forces for ganglioside interactions in atomistic and CG simulations. For protein-ganglioside interactions, in the atomistic simulations, GM1 lipids bind to specific sites on the AQP1 surface, whereas they are depleted from WALP23. In the CG simulations, the ganglioside binding sites on the AQP1 surface are similar, but ganglioside aggregation and protein-ganglioside interactions are more prevalent than in the atomistic simulations. Using the polarizable Martini water model, results were closer to the atomistic simulations. Although experimental data for validation is lacking, we proposed modified Martini parameters for gangliosides to more closely mimic the sizes and structures of ganglioside clusters observed at the atomistic level.
Nonclassical quantum states are the pivotal features of a quantum system that differs from its classical counterpart. However, the generation and coherent control of quantum states in a macroscopic ...spin system remain an outstanding challenge. Here we experimentally demonstrate the quantum control of a single magnon in a macroscopic spin system (i.e., 1 mm-diameter yttrium-iron-garnet sphere) coupled to a superconducting qubit via a microwave cavity. By tuning the qubit frequency in situ via the Autler-Townes effect, we manipulate this single magnon to generate its nonclassical quantum states, including the single-magnon state and the superposition of single-magnon state and vacuum (zero magnon) state. Moreover, we confirm the deterministic generation of these nonclassical states by Wigner tomography. Our experiment offers the first reported deterministic generation of the nonclassical quantum states in a macroscopic spin system and paves a way to explore its promising applications in quantum engineering.
The objective of this study was to detective the accuracy of model superimposition and automatic analysis for upper and lower dentition width in Invisalign Progress Assessment during the process of ...clear aligners. 19 cases were included in this study. Pre-treatment dental cast (T0) and post-treatment dental cast after staged treatment (T1) were available for three-dimensional model superimposition. Subsequently, movements of maxillary teeth in the horizontal plane (cross-section) after staged treatment and width of upper and lower dentition were measured by three-dimensional model superimposition in the real world and Invisalign Progress Assessment separately. Consequently, the data collected from these two methods were compared. In Invisalign Progress Assessment, movements of maxillary teeth in the horizontal plane after staged treatment was 2.31 (1.59,3.22) median (upper quartile, lower quartile) millimeter (mm), while in three-dimensional model superimposition, the result was 1.79 (1.21,3.03) mm. The difference between the two groups is significant (P < 0.05). Intercanine width upper, intermolar width upper, intercanine width lower, and intermolar width lower were 36.55 ± 2.76 mm, 56.98 ± 2.62 mm, 28.16 ± 1.85 mm, 53.21 ± 2.72 mm separately in Invisalign Progress Assessment and were 36.48 ± 2.78 mm, 56.89 ± 2.58 mm, 28.05 ± 1.85 mm, 53.16 ± 2.64 mm separately in three-dimensional model analysis, which was no significant difference among these groups (P > 0.05). The data from Invisalign Progress Assessment was not in parallel with what was achieved from model superimposition with palate as a reference completely. The accuracy of model superimposition in Invisalign Progress Assessment needs further investigation, whereas the accuracy of model analysis in Invisalign Progress Assessment was accurate. Thereby, results from Invisalign Progress Assessment should be interpreted with caution by the orthodontist in the clinic.
The moisture instability of organic–inorganic hybrid perovskite solar cells has been a major obstacle to the commercialization, calling for mechanistic understanding of the degradation process, which ...has been under debate. Here we present a surprising discovery that the degradation is actually reversible, via in situ observation of X-ray diffraction, supported by FTIR and SEM. To isolate the hydrogen bond effect, water was replaced by methanol during the in situ experiment, revealing the decomposition to be initiated by the breakdown of N–H–I hydrogen bonds. This is followed by the step of organic iodide hydrolyzing, which can be inhibited in the neutral environment, making the whole process reversible under variable pH.
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•UiO-66-NH2 with different kinds of defects were synthesized.•UiO-66-NH2-LV with ligand vacancy exhibits the best photocatalytic activity.•DFT calculations reveal UiO-66-NH2-LV has ...the lowest sum of Eabs and ELMCT in the photocatalytic process.
Defects in MOFs can benefit light absorption and charge transfer for photocatalytic application, nevertheless, studies on interplay between structural defects and photocatalytic properties of MOFs are in infancy. Herein, a series of UiO-66-NH2 with different kinds of defects were created for regulating CO2 photocatalytic reduction. Theoretical calculations in combination with experimental data verified that the sample with ligand-vacant (UiO-66-NH2-LV) defect performed better than non-defect, missing-cluster and monocarboxylate compensated ones in the photocatalytic CO2 reduction reactions. UiO-66-NH2-LV shows superior photocatalytic activity with the highest CO yield of 30.5 μmol g−1h−1, which is 9.2 times higher than that of the sample with missing-cluster (UiO-66-NH2-MC), as well as the highest quantum yield (QY) of 0.90%. DFT calculations further demonstrate the correlation between discriminative photocatalytic activities in defect structures and tunable electronic properties characterized by absorption energy, Eabs, and charge transfer energy, ELMCT, in the photocatalytic process. The ligand-vacant defect with the lowest sum of Eabs and ELMCT will lower photocatalytic reaction energy barrier in the rate-limiting step among the elementary reaction step during CO2 photoreduction. The insights gained from this study will guide the MOFs defect-engineering for enhancing CO2 photocatalytic capacity.
Monkeypox Virus (MPXV) is a growing public health threat with increasing cases and fatalities globally. To date, no specific vaccine or small molecule therapeutic choices are available for the ...treatment of MPXV disease. In this work, we employed proteomics and structural vaccinology approaches to design mRNA and multi-epitopes-based vaccines (MVC) against MPXV. We first identified ten proteins from the whole proteome of MPXV as potential vaccine targets. We then employed structural vaccinology approaches to map potential epitopes of these proteins for B cell, cytotoxic T lymphocytes (CTL), and Helper T lymphocytes (HTL). Finally, 9 CTL, 6 B cell, and 5 HTL epitopes were joined together through suitable linkers to construct MVC (multi-epitope vaccine) and mRNA-based vaccines. Molecular docking, binding free energy calculation, and in silico cloning revealed robust interaction of the designed MVC with toll-like receptor 2 (TLR2) and efficient expression in E. Coli K12 strain. The immune simulation results revealed that the antigen titer after the injection reached to the maximum level on the 5th day and an abrupt decline in the antigen titer was observed upon the production of IgM, IgG and IgM + IgG, dendritic cells, IFN-gamma, and IL (interleukins), which suggested the potential of our designed vaccine candidate for inducing an immune response against MPXV.
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•Monkeypox Virus (MPXV) is a growing public health threat with growing cases and fatalities globally.•To design mRNA and multi-epitopes based vaccines against MPXV, we employed immunoinformatics approaches.•Our results revealed ten proteins as potential vaccine targets from the whole proteome.•Furthermore, 9 CTL, 6 B cell, and 5 HTL epitopes were joined together to construct MVC and mRNA-based vaccines.•Docking, in silico cloning and immune simulation validated our vaccine construct and demands a prompt experimental testing.
The anisotropy of microstructures and mechanical properties of FeCoNiCr
0.5
high-entropy alloys (HEAs) prepared by selective laser melting (SLM) were investigated in this study. An anisotropic ...microstructure was obtained for the as-built FeCoNiCr
0.5
HEA sample. Specifically, in the
XOY
plane (perpendicular to the building direction), the {110} texture is dominant, and the grain size is mostly between 40 and 60 μm with equiaxial morphology. In the
XOZ
plane (parallel to the building direction), columnar grains have a length of 80–100 μm, and there is no obvious preferred orientation in the structure. This structure leads to anisotropic tensile behavior in the sample where the yield strength, tensile strength, and elongation of FeCoNiCr
0.5
HEA in the
XOY
plane are 528 MPa, 546 MPa, and 49%, respectively, whereas those in the
XOZ
plane are 547 MPa, 642 MPa, and 28%, respectively. The effect of deformation twins on the evolution of the work-hardening rate is also discussed, considering the anisotropy condition.
Graphical Abstract
Insomnia with high incidence is usually accompanied by many other diseases, especially mental disorders with the under-diagnosis and under-treatment. Some studies demonstrated that acupuncture may be ...effective for emotional disorders accompanied by insomnia. The systematic review protocol is designed to guiding analysis the effectiveness and safety of acupuncture for emotional disorders in patients with insomnia.
Seven databases, Cochrane central register of controlled trials, Medline, Embase, China National Knowledge Infrastructure, Chinese Biomedical Literature database, VIP database and Wanfang database, will be searched from initial to December 2020. Randomized controlled trials (RCTs) of acupuncture for insomnia with emotional disorders (depression and anxiety) outcomes, which were reported in Chinese or English, will be included. The primary outcome is the change of degree of anxiety and depression. Study selection, data extraction and assessment of the risk of bias will be performed independently by 2 or more reviewers. Available data will be synthesized and statistically analyzed in RevMan V.5.3. The model of fixed effects will be used for the pooled data when the heterogeneity tests show little or no statistical heterogeneity (I2 < 50%). The random-effects model will be taken with heterogeneous data (50% ≤ I2 < 75%).
The effect of acupuncture on emotional disorders in patients with insomnia will be assessed on Hamilton anxiety Scale, Hamilton anxiety Scale, Pittsburgh Sleep Quality Index, Insomnia Severity Index, Self-rating Anxiety Scale, Self-rating Depressive Scale and the number of participants secede and the number of patients reported adverse events.
the emotional disorders interaction with insomnia and the increase of risk on disease evolving and insomnia-related burden, it is so momentous to know that the role of insomnia treatment on comorbidities. We should concern about the management of emotional disorders when treat insomnia, and acupuncture treatment anxiety and depression caused by insomnia may be effective.
Ethics approval is not be needed because the data will not contain individual patient data, and there are no concerns about privacy. The results of this meta-analysis will be disseminated through publication in a peer-reviewed academic journal or relevant conference.
INPLASY2020100115.
Tremendous efforts have been devoted to facilitating the commercialization of perovskite solar cells (PSCs) in the past decade. However, the influence of solvent vapor atmosphere on PSC device ...performance during its fabrication still lacks related investigations. Here, by using three commonly employed solvent vapors during the perovskite annealing process, i.e., isopropanol, chlorobenzene and dimethylformamide, we reveal the effects of atmosphere on related perovskite film properties and device performance. The results indicate that perovskite films prepared under these external solvent vapors exhibit distinct crystalline phases, morphologies and optical properties from films under normal conditions (nitrogen gas), resulting in a significant drop in power conversion efficiency from the initial 20.01% to the lowest of only ~15%. Our work highlights the importance of atmospheric effects in preparing efficient PSCs for scalable fabrication and commercialization.
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