Quintic trigonometric Bézier curve with two shape parameters

The fifth degree of trigonometric Bézier curve called quintic with two shapes parameter is presented in this paper. Shape parameters provide more control on the shape of the curve compared to the ordinary Bézier curve. This technique is one of the crucial parts in constructing curves and surfaces because the presence of shape parameters will allow the curve to be more flexible without changing its control points. Furthermore, by changing the value of shape parameters, the curve still preserves its geometrical features thus makes it more convenient rather than altering the control points. But, to interpolate curves from one point to another or surface patches, we need to satisfy certain continuity constraints to ensure the smoothness not just parametrically but also geometrically

Large B₇ Triangles in Hollow Spherical Trihedral Metallo-borospherenes and Their Endohedral Complexes of B₂₀TM_<i>n</i> (TM = Sc, Y; <i>n</i> = 3, 4): a Theoretical Characterization

The spherical trihedral metallo-borospherene D3h B18Ln3– (Ln = La, Tb), in which both Ln and B atoms are integral parts of the cage surface, represents a brand new geometric structure. On the basis of particle swarm optimization searches and density functional theory calculations, a large spherical trihedral metallo-borospherene D3h B20TM3 (TM = Sc, Y) is predicted herein, of which the B20 framework can be viewed as two equivalent B7 triangles, rather than two routine equivalent B6 triangles in B18Ln3–, connected by three B2 units. More interestingly, an additional TM can be embedded into the center of surface cage, first designing the co-existence of empty and endohedral spherical trihedral metallo-borospherene, of which the stability is further enhanced and the energy gaps of 1.25 and 1.20 eV are enlarged to 2.86 and 2.61 eV at the PBE0 level for Sc and Y as dopants, respectively. Detailed orbital and bonding analyses show that B20TM4 resembles B18Ln3–, except for the six missing 2c–2e B–B σ bonds, the 10 more 3c–2e B–B σ bonds, and the lack of one delocalized π bonds for the B20 skeleton, where the absence of two totally delocalized Sc–B bonds lead to the relative instability of B20Sc3. The novel hollow geometric structure can be expanded to their charged states with one or three negative charges and to the systems doped by three Ti, Zr, or Hf atoms. Their infrared and Raman spectra are theoretically simulated to facilitate the experimental characterizations in future. Our findings enrich the family of trihedral metallo-borospherene and provide a B7 triangular motif for the B-framework

Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M₁M₂@Li₂₀ (M₁/M₂ = Ti and W)

Superatoms, being a class of clusters with chemical behavior similar to atoms, can be used as building blocks for constructing novel functional materials. Here, superatomic molecules M1M2@Li20 (M1/M2 = Ti and W) are built with our recently discovered tetrahexahedral superatoms Ti@Li14 and W@Li14. A low-energy face-sharing bi-tetrahexahedral structure with a high symmetry of D6h is identified by global minimum structure search and frequency calculations. The number of shared Li atoms amounts to 6, which is rarely seen before. Molecular orbital and chemical bonding analyses reveal that although isolated superatoms Ti@Li14 and W@Li14 are nonmagnetic, Ti2@Li20 is an open-shell superatomic molecule with a magnetic moment of 2 μB, whereas for W2@Li20, the electronic shell remains closed. In both Ti2@Li20 and W2@Li20, a quadruple superbonding between superatoms is found. Interestingly, an assembly of two hetero-tetrahexahedral superatoms Ti@Li14 and W@Li14 also gives a face-sharing bi-tetrahexahedral structure but with a notable dipole moment. This study provides a basic understanding for the superatomic bonding of Ti@Li14 and W@Li14, which may aid their application in developing multi-superatom molecules or even bulk crystals

Mechanistic Insights into the Anaerobic Degradation of Globally Abundant Dihydroxypropanesulfonate Catalyzed by the DHPS-Sulfolyase (HpsG)

2­(S)-Dihydroxypropanesulfonate (DHPS) is the main abundant organosulfonate in the biosphere generated by the microbial degradation of the abundant organosulfur species 6-deoxy-6-sulfo-d-glucopyranose (sulfoquinovose, SQ). Massive amounts of DHPS can also be produced by the highly abundant oceanic diatoms. The quantity of degradation DHPS is so large that it has become an important part of the earth’s sulfur. The recently characterized O2-sensitive glycyl radical enzyme DHPS-sulfolyase HpsG in anaerobic bacteria was found to be capable of cleaving the C–S bond of DHPS under anaerobic conditions. However, the detailed degradation mechanism is still unclear. Here, on the basis of the crystal structure of HpsG, we constructed the computational model and performed QM/MM calculations to illuminate the anaerobic degradation mechanism of DHPS. Our calculations revealed that the degradation reaction follows an unusual radical-dependent mechanism that does not require a conserved Glu464 to deprotonate the C2 hydroxyl of substrate to promote the C–S cleavage; instead, after the first hydrogen abstraction triggered by the thiyl radical (Cys462), the C–S bond in 2­(S)-dihydroxypropanesulfonate can directly collapse. Thus, conserved Glu464 mainly plays a role in stabilizing the substrate and reaction intermediate by forming a hydrogen bond. After the release of the sulfonic acid group from the protein environment, the deprotonated Glu464 spontaneously accepts a proton from the C2 hydroxyl of the substrate radical. Our findings clarified an unusual C–S cleavage mechanism involved in the DHPS degradation reaction catalyzed by GREs

Tetrahedral Au₁₇⁺: A Superatomic Molecule with a Au₁₃ FCC Core

A unique tetrahedral structure of Au₁₇⁺ (<i>T</i>_d) is found by using first-principles global optimization, which lies 0.40 eV lower in energy than the previously known structure and has a fairly large HOMO–LUMO gap (1.46 eV) at the TPSS/def2-TZVP level. For neutral Au₁₇, this tetrahedral structure is distorted to <i>D</i>_2d symmetry but is also 0.18 eV lower in energy than the previous flat cage structure. Au₁₇⁺ (<i>T</i>_d) has a FCC Au₁₃ octahedral core, and the other four gold atoms are above its four triangular faces. Magic electronic stability of the cluster is explained by the super valence bond model, of which it can be seen as a superatomic molecule in the electronic structure. Moreover, the cluster can also be viewed as a network of eight 2e-superatoms. This Au₁₇⁺ cluster mimics the behavior of the Au₂₀ pyramid, known as a unique one among the family of gold clusters since its discovery in 2003, in electronic structures

Presentation_2_Effect of inspiratory muscle training on hypoxemia in obese patients undergoing painless gastroscopy: protocol for a single-center, double-blind, randomized controlled trial.PDF

IntroductionObese patients who undergo painless gastroscopy are particularly prone to suffer from upper airway obstruction, respiratory depression, and subsequent hypoxemia. Despite adequate preoxygenation, the incidence of hypoxemia remains high. Recently, inspiratory muscle training (IMT) has been considered to be a promising strategy to increase respiratory muscle strength and endurance with the attendant improvement of pulmonary function. However, it remains unclear whether IMT is associated with a lower rate of hypoxemia in obese patients during this sedative procedure. This study aims to investigate the effectiveness of IMT used in obese patients who are scheduled for selective painless gastroscopy.Methods and analysisThis prospective, randomized controlled trial (RCT) will enroll 232 obese patients with a body mass index (BMI) of 35–39.9 kg·m−2 who undergo painless gastroscopy at the First Affiliated Hospital of Xiamen University. Subjects will be randomly assigned to two groups with a 1:1 ratio. Participants in both groups will receive IMT for 4 weeks prior to gastroscopy. The intervention group will receive IMT with a load of 30% of the maximal inspiratory pressure (Pi(max)) in the first week, with an increase of 10% per week since the following week, while the counterparts in the control group will not receive any load during the 4-week IMT. The primary outcome is the incidence of hypoxemia during painless gastroscopy. Secondary outcomes include the need for airway maneuvers, blood pressure changes, sleep quality assessment, pro-inflammatory cytokines levels, and monitoring of adverse events.DiscussionsThe outcomes of this study will offer invaluable guidance for the clinical implementation of IMT as a potential non-invasive preventive measure. Additionally, it stands to enrich our comprehension of anesthesia management and airway-related challenges in obese patients undergoing procedural sedation, which we anticipate will further contribute to addressing the turnaround concerns within high-volume, swiftly paced ambulatory endoscopy centers.Ethics and disseminationThis study has been approved by the Ethics Committee of the First Affiliated Hospital of Xiamen University (2022, No.091). The results will be submitted for publication in peer-reviewed journals.Trial registration numberChina Clinical Trial Center (ChiCTR2200067041).</p

Presentation_1_Effect of inspiratory muscle training on hypoxemia in obese patients undergoing painless gastroscopy: protocol for a single-center, double-blind, randomized controlled trial.pdf

IntroductionObese patients who undergo painless gastroscopy are particularly prone to suffer from upper airway obstruction, respiratory depression, and subsequent hypoxemia. Despite adequate preoxygenation, the incidence of hypoxemia remains high. Recently, inspiratory muscle training (IMT) has been considered to be a promising strategy to increase respiratory muscle strength and endurance with the attendant improvement of pulmonary function. However, it remains unclear whether IMT is associated with a lower rate of hypoxemia in obese patients during this sedative procedure. This study aims to investigate the effectiveness of IMT used in obese patients who are scheduled for selective painless gastroscopy.Methods and analysisThis prospective, randomized controlled trial (RCT) will enroll 232 obese patients with a body mass index (BMI) of 35–39.9 kg·m−2 who undergo painless gastroscopy at the First Affiliated Hospital of Xiamen University. Subjects will be randomly assigned to two groups with a 1:1 ratio. Participants in both groups will receive IMT for 4 weeks prior to gastroscopy. The intervention group will receive IMT with a load of 30% of the maximal inspiratory pressure (Pi(max)) in the first week, with an increase of 10% per week since the following week, while the counterparts in the control group will not receive any load during the 4-week IMT. The primary outcome is the incidence of hypoxemia during painless gastroscopy. Secondary outcomes include the need for airway maneuvers, blood pressure changes, sleep quality assessment, pro-inflammatory cytokines levels, and monitoring of adverse events.DiscussionsThe outcomes of this study will offer invaluable guidance for the clinical implementation of IMT as a potential non-invasive preventive measure. Additionally, it stands to enrich our comprehension of anesthesia management and airway-related challenges in obese patients undergoing procedural sedation, which we anticipate will further contribute to addressing the turnaround concerns within high-volume, swiftly paced ambulatory endoscopy centers.Ethics and disseminationThis study has been approved by the Ethics Committee of the First Affiliated Hospital of Xiamen University (2022, No.091). The results will be submitted for publication in peer-reviewed journals.Trial registration numberChina Clinical Trial Center (ChiCTR2200067041).</p

Table3_Exploring the prognostic value of HK3 and its association with immune infiltration in glioblastoma multiforme.XLSX

Background: Hexokinase 3 (HK3) is one of the key enzymes involved in glucose phosphorylation (the first step in most glucose metabolic pathways). Many studies have demonstrated the vital role of dysregulation of HK3 in several tumors. However, there is a need for in-depth characterization of the role of HK3 in glioblastoma multiforme (GBM).Methods: All data were sourced from The Cancer Genome Atlas (TCGA) and Chinese Glioma Genome Atlas (CGGA). Kaplan-Meier analysis and univariate regression were applied for survival analysis. Gene set enrichment analysis (GSEA) was used for enrichment analysis. Tumor Immune Single Cell Hub (TISCH) database was applied for single-cell analysis. Tumor Immune Dysfunction and Exclusion (TIDE) analysis was applied to evaluate the immune response.Results: HK3 expression was upregulated in GBM and correlated with poor prognosis. The high HK3 expression group was primarily enriched in adaptive immune response, chemokine signaling pathway, and cytokine-cytokine receptor interaction. The high HK3 expression group showed significantly greater enrichment of the majority of immune cells and immune-related pathways. HK3 showed significant correlation with most immune cells, especially macrophages (p Conclusion: HK3 was associated with poor prognosis and may serve as a biomarker of macrophages in GBM. HK3 was also associated with immune response and drug resistance. Our findings may provide novel insights for GBM immunotherapy.</p