Browse Articles

Shixuan Du is a Professor at the Institute of Physics, Chinese Academy of Sciences, in China. Shixuan’s research focuses on the interface properties and assembly mechanism of molecules on substrates, and the design of novel low-dimensional materials by using first-principle computational methods based on density functional theory as the main research tools.

Thermally activated delayed fluorescence (TADF) is a promising mechanism for harvesting triplet excitons in organic light-emitting diodes, but TADF molecules typically rely on multiple functional units, such as both an electron donor and an electron acceptor. Here, the authors develop a TADF molecule using only benzene and carbazole donor moieties.

The transformation of CO₂ to oxygen and graphene nanocarbons using lithium carbonate as an electrolyte is a promising, large-scale process for CO₂ removal and valorization, but lithium carbonate is already in high demand as an important battery material. Here, the authors report the use of strontium carbonate as an alternative electrolyte in the electrochemical reduction of CO₂ to carbon nanotubes.

Identifying and characterizing early-stage pre-nucleation species intermediates with short lifetimes remains challenging. Here, the authors study early-stage prenucleation of calcium carbonates from highly supersaturated solutions and characterize species with lifetimes below 5 seconds via ‘Bullet’ dynamic nuclear polarization NMR spectroscopy.

Structural studies of pyrene, a polycyclic aromatic hydrocarbon, have so far been limited to below 2 GPa. Here, studying the crystal structure of pyrene up to ~35 GPa using in situ single-crystal synchrotron X-ray diffraction in diamond anvil cells, the authors discover two previously unobserved polymorphs, and find that gradual compression results in continuous compaction of molecular packing, eventually leading to a curvature of the molecules.

Developing effective inhibitors of the DNA repair enzyme tyrosyl-DNA phosphodiesterase 1 (TDP1) is challenging because of the enzyme’s shallow catalytic pocket and non-specific substrate binding interactions. Here, the authors use Sulfur (VI) fluoride exchange chemistries to prepare covalent TDP1-bound binders showing site-specific covalent bonds with the Y204 residue that position DNA.

Phase separation of p53 is crucial in its progression towards amyloid aggregation, while its paralogous forms p63 and p73 have enhanced expression in tumors but reduced aggregation propensity. Here, the authors report the prion-like aggregation of p63 and p73 mediated by p53 and outline that this process can be inhibited by heparin.

Although the pathogenesis of Alzheimer’s disease (AD) is still unknown, imbalanced antioxidant capacity in nerve cells is a successfully targeted pathological phenomenon in clinical practice. Here, the authors show that the complementary surface electrostatic potential between a metal-organic framework and curcumin results in a complex with good antioxidant activity and efficient β-amyloid plaque scavenging ability, which slows down the cognitive dysfunction in the brain of AD mice.

The chemokine receptor CXCR4 is involved in cancers and diverse diseases, however, molecular details surrounding the binding of different ligands to this receptor remain incomplete. Here, the authors study the binding and interaction between CXCR4 with CXCL12 and hBD-3 in different forms, and find that both ligands can bind with CXCR4 at the same site, and analogs of hBD-3 with a Cys11-Cys40 disulfide bond can activate CXCR4.

Glycoengineering of monoclonal antibodies (mAbs) has the potential to improve the efficacy of biopharmaceuticals, however, monitoring the glycoengineering process by glycosylation analysis often requires a multi-method approach. Here, the authors present a direct glycosylation analysis of intact mAbs by combining conventional ESI-MS of intact glycoforms and MALDI-in-source decay FT-ICR MS of glycan fragments.

Zwitterionic polysaccharides present on the surface of a common gut commensal Bacteroides fragilis are considered to be potential antigens for the development of totally carbohydrate-based vaccines. Here, the authors report the total synthesis of a highly branched phosphorylated zwitterionic capsular hexasaccharide repeating unit of Bacteroides fragilis via a one-pot glycosylation strategy.

Luminescent aluminum compounds have been utilized for emitting and electron transporting layers in organic light-emitting diodes, but most exhibit fluorescence as opposed to phosphorescence. Here, the photophysical properties of β-diketiminate aluminum complexes are shown to depend on the nature of the metal substituents, with a diiodoaluminum complex displaying room temperature phosphorescence.

Multifunctional cysteine targeting covalent warheads possess significant therapeutic potential in medicinal chemistry and chemical biology. Here, the authors develop an oxazolinosene scaffold from nitrile groups and saccharides that can selectively conjugate cysteine residues within peptides and proteins under physiological conditions, as well as deplete glutathione in cancer cells.

Flavin-based biocatalysis using flavin mononucleotide (FMN) cofactor attracts significant attention for its application in asymmetric alkene reduction and various other reactions, however, the scale-up of flavin-based biocatalysis in flow remains unexplored. Here, the authors develop a closed-loop flow platform for H₂-driven regeneration of cofactor FMNH₂ and ene-reduction using immobilized Old Yellow Enzyme, achieving >99% conversion of ketoisophorone to levodione.

Compartmentalization within living cells is vital to orchestrate intracellular processes, but effective compartmentalization and organization within synthetic cells remains a key challenge. Here, the authors report a lab-on-a-chip system to reversibly trigger the formation of peptide-based coacervates as membraneless organelles via pH/temperature/osmolyte variations within cell-mimicking confinements.

Aluminum hydroxide polymorphs play a key role in industrial aluminum production, yet their nucleation and growth kinetics remain beyond the reach of current models. Here, the authors study polymorph formation in situ from supersaturated alkaline sodium aluminate solutions using time-resolved neutron pair distribution function and complementary spectroscopy analyses, which indicate the formation of individual Al(OD)₃ layers as an intermediate particle phase.

With the ever-growing reliance on polymeric materials for numerous applications, new avenues to induce, design and control degradation are clearly important. Here, the authors report an approach to controlling the enzymatic hydrolysis of high molecular weight branched polymers formed from transfer-dominated branching radical telomerisation, through telogen selection and multi-vinyl taxogen design.

Histidine kinases (HK) are the main component of a wide-spread signal transduction system in bacteria that are essential for cell viability, however, the details of HK autophosphorylation remain poorly understood. Here, the authors utilize a multi-scale simulation approach to investigate the mechanism of activation and autophosphorylation process, revealing the rate determining step and reaction free energy of the process.

Immune-cell reprogramming driven by mitochondria-derived reactive electrophilic immunometabolites (mt-REMs) is an emerging phenomenon of major biomedical importance. Here, the authors highlight the latest advances and overarching challenges in precision indexing of mt-REMs’ cellular responses with spatiotemporal intelligence and locale-specific function assignments.

Diamondoids are a series of hydrogen-terminated nanometer-sized hydrocarbons that can be used to synthesize high-quality diamond crystals. Here, the authors use Monte Carlo simulations to study the potentials of different diamondoids in constructing diamond crystals with the assumption that the carbon skeletons keep intact, and find that higher diamondoid molecules are most suitable.