crystal structure

Planar π-conjugated groups, like CO3 , NO3 , and BO3 triangles, are ideal functional units for designing birefringent materials due to their large optical anisotropy and wide band gap. The key point for designing birefringent crystals is to select appropriate functional building blocks (FBBs) and the proper arrangement mode. It is well known that the substitution strategy has proven to be a promising and accessible approach. In this work, alkali metals were chosen to regulate and control two different π-conjugated groups, CO3 and NO3 , to build new compounds with large birefringence...

INTRODUCTION: Hematopoietic progenitor kinase 1 (HPK1), a 97-kDa serine/threonine Ste20-related protein kinase, functions as an intracellular negative regulator, primarily in hematopoietic lineage cells, where it regulates T cells, B cells, dendritic cells and other immune cells. Loss of HPK1 kinase activity results in exacerbated cytokine secretion, enhanced T cell signaling, improved viral clearance, and thus increased restraint of tumor growth. These findings highlight HPK1 as a promising target for immuno-oncology treatments, culminating in the advancement of candidate compounds targeting HPK1 to clinical trials by several biotech enterprises...

Cationic substitution demonstrates significant potential for regulating structural dimensionality and physicochemical performance owing to the cation-size effect. Leveraging this characteristic, this study synthesized a new family of K4 AeP2 S8 (Ae = alkaline earth elements: Mg, Ca, Sr, and Ba) thiophosphates, involving the substitution of Ae2+ cations. The synthesized compounds crystallized in distinct space groups, monoclinic P 2/ c (Ae = Mg) versus orthorhombic Ibam (Ae = Ca, Sr, and Ba), exhibiting intriguing dimensionality transformations from zero-dimensional (0D) [Mg2 P4 S16 ]8- clusters in K4 MgP2 S8 to 1D ∞ [AeP2 S8 ]4- chains in other K4 AeP2 S8 thiophosphates owing to the varying ionic radii of Ae2+ cations, Ae-S bond lengths, and coordination numbers of AeS n (Mg: n = 6 versus other: n = 8)...

Combining halide perovskite quantum dots (QDs) and metal-organic frameworks (MOFs) material is challenging when the QDs' size is larger than the MOFs' nanopores. Here, we adopted a simple defect engineering approach to increase the size of zeolitic imidazolate framework 90 (ZIF-90)'s pores size to better load CH3 NH3 PbBr3 perovskite QDs. This defect structure effect can be easily achieved by adjusting the metal-to-ligand ratio throughout the ZIF-90 synthesis process. The QDs are then grown in the defective structure, resulting in a hybrid ZIF-90-perovskite (ZP) composite...

Photocatalytic reduction of CO2 is a promising strategy to mitigate the effects of global warming by converting CO2 into valuable energy-dense products. Silver bismuth iodide (SBI) is an attractive material owing to its tunable bandgap and favorable band-edge positions for efficient CO2 photoreduction. In this study, SBI materials, including AgBi2 I7 , AgBiI4 , Ag2 BiI5 , and Ag3 BiI6 are first synthesized, through gas-solid reaction by controlling the stoichiometric ratio of reactants. The X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) results revealed that the distance between Ag-I is proportional to the degree of Ag ions delocalization, which occupies the vacant sites...

Alzheimer's disease (AD) is the most prevalent type of dementia caused by the accumulation of amyloid beta (Aβ) peptides. The extracellular deposition of Aβ peptides in human AD brain causes neuronal death. Therefore, it has been found that Aβ peptide degradation is a possible therapeutic target for AD. CathD has been known to breakdown amyloid beta peptides. However, the structural role of CathD is not yet clear. Hence, for the purpose of gaining a deeper comprehension of the structure of CathD, the present computational investigation was performed using virtual screening technique to predict CathD's active site residues and substrate binding mode...

In this study, we introduce a novel approach using correlative analysis techniques to unravel detailed insights into the environmental influences on crystal growth. Tabular and bipyramidal wulfenite samples from the Mežica mine in north-eastern Slovenia were analysed to combine the morphological aspects of crystal growth with the atomic-resolution reconstruction of the positions of lead (Pb) and molybdenum (Mo) atoms in the parent crystal lattice. These combined data also allow us to present the formation mechanism that enables the development of bipyramidal or tabular morphologies in wulfenite...

Due to the increasing demand for energy storage devices, the development of high-energy density batteries is very necessary. Lithium-sulfur (Li-S) batteries have gained wide interest due to their particularly high-energy density. However, even this type of battery still needs to be improved. Novel Cu(II)-based metal-organic framework STAM-1 was synthesized and applied as a composite cathode material as a sulfur host in the lithium-sulfur battery with the aim of regulating the redox kinetics of sulfur cathodes...

De novo drug design aims to generate molecules from scratch that possess specific chemical and pharmacological properties. We present a computational approach utilizing interactome-based deep learning for ligand- and structure-based generation of drug-like molecules. This method capitalizes on the unique strengths of both graph neural networks and chemical language models, offering an alternative to the need for application-specific reinforcement, transfer, or few-shot learning. It enables the "zero-shot" construction of compound libraries tailored to possess specific bioactivity, synthesizability, and structural novelty...

Voltage-gated ion channels are transmembrane proteins responsible for the generation and propagation of action potentials in excitable cells. In the past few years, crystal structures of ion channels have become accessible and, when combined with mutagenesis data, have aided in the discovery of drugs that can modulate ion conduction. However, many traditional drugs lack selectivity and come with adverse side effects. The emergence of photopharmacology has provided an orthogonal way of controlling the activity of compounds, enabling the regulation of ion conduction with light...

Among the epimerases specific to alginate, some of them in Azotobacter genera convert β-d-mannuronic acid to α-l-guluronic acid but also have lyase activity to degrade alginate. The remarkable characteristics of these epimerases make it a promising enzyme for tailoring alginates to meet specific demands. Here, we determined the structure of the bifunctional mannuronan C-5 epimerase AlgE3 from Azotobacter chroococcum (AcAlgE3) in complex with several mannuronic acid oligomers as well as in apo form, which allowed us to elucidate the binding manner of each mannuronic acid oligomer, and the structural plasticity, which is dependent on calcium ions...

Interferon (IFN) alpha/beta receptor 1 (IFNAR1) is indispensable for antiviral responses and the immune regulation. Dysregulation of the IFNAR1-mediaetd signaling pathways leads to deleterious autoimmune diseases such as systemic lupus erythematosus (SLE). QX006N, a humanized therapeutic monoclonal antibody, specifically targets human IFNAR1 and is in the clinical trial phase for treating SLE, but the molecular mechanism underlying the QX006N-mediated recognition of IFNAR1 remains unclear. Here, we report the high neutralization activities of QX006N against IFNAR1-mediated signal transduction...

Twist-controlled moiré superlattices (MSs) have emerged as a versatile platform for realizing artificial systems with complex electronic spectra. The combination of Bernal-stacked bilayer graphene (BLG) and hexagonal boron nitride (hBN) can give rise to an interesting MS, which has recently featured a set of unexpected behaviors, such as unconventional ferroelectricity and the electronic ratchet effect. Yet, the understanding of the electronic properties of BLG/hBN MS has, at present, remained fairly limited...

Reversible protonic ceramic cells (RePCCs) hold promise for efficient energy storage, but their practicality is hindered by a lack of high-performance air electrode materials. Ruddlesden-Popper perovskite Sr3 Fe2 O7-δ (SF) exhibits superior proton uptake and rapid ionic conduction, boosting activity. However, excessive proton uptake during RePCC operation degrades SF's crystal structure, impacting durability. This study introduces a novel A/B-sites co-substitution strategy for modifying air electrodes, incorporating Sr-deficiency and Nb-substitution to create Sr2...

Tocoyena formosa has a persistent floral nectary that continues producing nectar throughout flower and fruit development. This plant also presents an intriguing non-anthetic nectary derived from early-developing floral buds with premature abscised corolla. In this study, we characterize the structure, morphological changes, and functioning of T. formosa floral nectary at different developmental stages. We subdivided the nectary into four categories based on the floral and fruit development stage at which nectar production started: (i) non-anthetic nectary; (ii) anthetic nectary, which follows the regular floral development; (iii) pericarpial nectary, derived from pollinated flowers following fruit development; and (iv) post-anthetic nectary that results from non-pollinated flowers after anthesis...

Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN) are an essential class of materials with enhanced structural and electronic properties compared to their bulk counterparts. The phase-field crystal (PFC) model can reach diffusive time scales to study nucleation, growth of crystallites, and relaxation of strain-driven 2D monolayers that are much larger in comparison to molecular dynamics (MD) and quantum mechanical density functional theory (QMDFT) methods while retaining atomic resolution...

Quantitative analysis of complex mixtures, including compounds having similar chemical properties, is demonstrated using an automatic and high throughput approach to microcrystal electron diffraction (MicroED). Compositional analysis of organic and inorganic compounds can be accurately executed without the need of diffraction standards. Additionally, with sufficient statistics, small amounts of compounds in mixtures can be reliably detected. These compounds can be distinguished by their crystal structure properties prior to structure solution...

Handedness is an essential attribute of chiral nanocrystals, having a major influence on their properties. During chemical growth, the handedness of nanocrystals is usually tuned by selecting the corresponding enantiomer of chiral molecules involved in asymmetric growth, often known as chiral inducers. We report that, even using the same chiral inducer enantiomer, the handedness of chiral gold nanocrystals can be reversed by using Au nanorod seeds with either single crystalline or pentatwinned structure. This effect holds for chiral growth induced both by amino acids (e...

Stimuli-responsive crystalline materials have received much attention for being potential candidates of smart materials. However, the occurrence of polymorphism-driven stimuli responses in crystalline materials remains interesting but rare. Herein, three polymorphs of an acylhydrazone derivative, N'-[(E)-(1-benzofuran-2-yl) methylidene] pyridine -4-carbohydrazide (BFMP) were prepared. Form-1 undergoes a photomechanical response via E→Z photoisomerization under UV irradiation, accompanied by a decrease in fluorescence intensity and a change from colorless to yellow...

Aminopeptidases with varied substrate specificities are involved in different crucial physiological processes of cellular homeostasis. They also have wide applications in food and pharma industries. Within the bacterial cell, broad specificity aminopeptidases primarily participate in the recycling of amino acids by degrading oligopeptides generated via primary proteolysis mediated by cellular ATP-dependent proteases. However, in bacteria, a truly broad specificity enzyme, which can cleave off acidic, basic, Gly and hydrophobic amino acid residues, is extremely rare...