Solvatomorphic diversity dictates the stability and solubility of metal-organic polyhedra.

The reaction between molybdenum(ii) acetate and 5-aminoisophthalic acid (HIso-NH) afforded [MoO(μ-O)(Iso-NH)], a novel molybdenum(v) metal-organic polyhedron (MOP) with a triangular antiprismatic shape stabilized by intramolecular N-H⋯O hydrogen bonds. The synthesis conditions, particularly the choice of solvent and reaction time, led to the precipitation of the Mo(v)-MOP in five distinct crystalline forms. These forms vary in their packing arrangements, co-crystallized solvent molecules, and counter-cations, with three phases containing dimethylammonium (dma) and the other two containing diethylammonium (dea).

PolyCL: contrastive learning for polymer representation learning explicit and implicit augmentations.

Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their properties is crucial to the computational design and screening of potential polymers machine learning. The quality of the representation significantly influences the effectiveness of these computational methods.

Introducing chirality in porous organic cages through solid-state interactions.

Molecular cages contain an internal cavity designed to encapsulate other molecules, resulting in applications in molecular separation, gas storage, and catalysis. Introducing chirality in cage molecules can improve the selective separation of chiral molecules and add new functionalities due to the realisation of chiral photophysical properties. It has recently been shown that solid-state supramolecular interactions between achiral cages can result in the formation of chiral cavities.

Streamlining the automated discovery of porous organic cages.

Self-assembly through dynamic covalent chemistry (DCC) can yield a range of multi-component organic assemblies. The reversibility and dynamic nature of DCC has made prediction of reaction outcome particularly difficult and thus slows the discovery rate of new organic materials. In addition, traditional experimental processes are time-consuming and often rely on serendipity.

Platinum(II)-Based Optical Probes for Imaging Quadruplex DNA Structures via Phosphorescence Lifetime Imaging Microscopy.

G-quadruplex DNA is a non-canonical structure that forms in guanine-rich regions of the genome. There is increasing evidence showing that G-quadruplexes have important biological functions, and therefore molecular tools to visualise these structures are important. Herein we report on a series of new cyclometallated platinum(II) complexes which, upon binding to G-quadruplex DNA, display an increase in their phosphorescence, acting as switch-on probes.

n-Type Fullerene-Carbon Dots: Synthesis and Electrochemical and Photophysical Properties.

The covalent incorporation of C and C derivatives of the well-known n-type organic semiconductor PCBM ([6,6]-phenyl-C61-butyric acid methyl ester) onto carbon dots (CD) is described. Morphological and structural characterization reveal combined features of both pristine starting materials (CD and PCBM). Electrochemical investigations evidenced the existence of additional reduction processes to that of CD or PCBM precursors, showing rich electron-acceptor capabilities, with multistep processes in an affordable and narrow electrochemical window (ca.

Deep generative design of porous organic cages a variational autoencoder.

Porous organic cages (POCs) are a class of porous molecular materials characterised by their tunable, intrinsic porosity; this functional property makes them candidates for applications including guest storage and separation. Typically formed dynamic covalent chemistry reactions from multifunctionalised molecular precursors, there is an enormous potential chemical space for POCs due to the fact they can be formed by combining two relatively small organic molecules, which themselves have an enormous chemical space. However, identifying suitable molecular precursors for POC formation is challenging, as POCs often lack shape persistence (the cage collapses upon solvent removal with loss of its cavity), thus losing a key functional property (porosity).

Effects of Paclitaxel on Plasma Membrane Microviscosity and Lipid Composition in Cancer Cells.

The cell membrane is an important regulator for the cytotoxicity of chemotherapeutic agents. However, the biochemical and biophysical effects that occur in the membrane under the action of chemotherapy drugs are not fully described. In the present study, changes in the microviscosity of membranes of living HeLa-Kyoto tumor cells were studied during chemotherapy with paclitaxel, a widely used antimicrotubule agent.

Bilateral Asymmetry in Knee and Hip Musculoskeletal Loading During Stair Ascending/Descending in Individuals with Unilateral Mild-to-Moderate Medial Knee Osteoarthritis.

Most cases of unilateral knee osteoarthritis (OA) progress to bilateral OA within 10 years. Biomechanical asymmetries have been implicated in contralateral OA development; however, gait analysis alone does not consistently detect asymmetries in OA patient gait. Stair ambulation is a more demanding activity that may be more suited to reveal between-leg asymmetries in OA patients.

The effect of immunomodulators on seroconversion after BNT162b2 and AZD1222 vaccines in patients with immune-mediated inflammatory diseases: a prospective cohort study.

Background: Biologic and nonbiologic immunomodulators, used to treat immune-mediated inflammatory diseases (IMIDs), could impair the immune response to COVID-19 vaccines and thus vaccine effectiveness.

Objectives: Our objective was to investigate the association between biologic and nonbiologic immunomodulators and seroconversion following the first and second dose of COVID-19 vaccines in patients with IMIDs.

Methods: Serum samples were collected following the first or second dose of the BNT162b2 or AZD1222 vaccines from patients receiving biologic and/or nonbiologic immunomodulators for one or more of psoriasis, psoriatic arthritis, rheumatoid arthritis, inflammatory bowel disease or systemic lupus erythematosus.

Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn L Self-Assembled Structures.

We derive design principles for the assembly of rectangular tetramines into Zn L pseudo-cubic coordination cages. Because of the rectangular, as opposed to square, geometry of the ligand panels, and the possibility of either Δ or Λ handedness of each metal center at the eight corners of the pseudo-cube, many different cage diastereomers are possible. Each of the six tetra-aniline subcomponents investigated in this work assembled with zinc(II) and 2-formylpyridine in acetonitrile into a single Zn L pseudo-cube diastereomer, however.

Correction: Best practices in the measurement of circularly polarised photodetectors.

[This corrects the article DOI: 10.1039/D2TC01224C.].

Total Ankle Replacement Versus Arthrodesis for End-Stage Ankle Osteoarthritis: A Randomized Controlled Trial.

Background: End-stage ankle osteoarthritis causes severe pain and disability. There are no randomized trials comparing the 2 main surgical treatments: total ankle replacement (TAR) and ankle fusion (AF).

Objective: To determine which treatment is superior in terms of clinical scores and adverse events.

Orientational self-sorting in cuboctahedral Pd cages.

Cuboctahedral coordination cages of the general formula [PdL] (L = low-symmetry ligand) were analyzed theoretically and experimentally. With 350 696 potential isomers, the structural space of these assemblies is vast. Orientational self-sorting refers to the preferential formation of particular isomers within the pool of potential structures.

Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids.

Ionic liquids are becoming increasingly popular for practical applications such as biomass processing and lithium-ion batteries. However, identifying ionic liquids with optimal properties for specific applications by trial and error is extremely inefficient since there are a vast number of potential candidate ions. Here we combine experimental and computational techniques to determine how the interplay of fluorination, flexibility and mass affects the transport properties of ionic liquids with the popular imide anion.

Best practices in the measurement of circularly polarised photodetectors.

Circularly polarised light will revolutionise emerging technologies, including encrypted light-based communications, quantum computing, bioimaging and multi-channel data processing. In order to make use of these remarkable opportunities, high performance photodetectors that can accurately differentiate between left- and right-handed circularly polarised light are desperately needed. Whilst this potential has resulted in considerable research interest in chiral materials and circularly polarised photodetecting devices, their translation into real-world technologies is limited by non-standardised reporting and testing protocols.

Impact of Side-Chain Hydrophilicity on Packing, Swelling, and Ion Interactions in Oxy-Bithiophene Semiconductors.

Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid-state packing and polymer-electrolyte interactions being poorly understood. Presented here is a molecular dynamics (MD) force field for modeling alkoxylated and glycolated polythiophenes. The force field is validated against known packing motifs for their monomer crystals.

Porous liquids - the future is looking emptier.

The development of microporosity in the liquid state is leading to an inherent change in the way we approach applications of functional porosity, potentially allowing access to new processes by exploiting the fluidity of these new materials. By engineering permanent porosity into a liquid, over the transient intermolecular porosity in all liquids, it is possible to design and form a porous liquid. Since the concept was proposed in 2007, and the first examples realised in 2015, the field has seen rapid advances among the types and numbers of porous liquids developed, our understanding of the structure and properties, as well as improvements in gas uptake and molecular separations.

Pressing matter: why are ionic liquids so viscous?

Room temperature ionic liquids are considered to have huge potential for practical applications such as batteries. However, their high viscosity presents a significant challenge to their use changing from niche to ubiquitous. The modelling and prediction of viscosity in ionic liquids is the subject of an ongoing debate involving two competing hypotheses: molecular and local mechanisms collective and long-range mechanisms.

Modulation of amyloid-β aggregation by metal complexes with a dual binding mode and their delivery across the blood-brain barrier using focused ultrasound.

One of the key hallmarks of Alzheimer's disease is the aggregation of the amyloid-β peptide to form fibrils. Consequently, there has been great interest in studying molecules that can disrupt amyloid-β aggregation. While a handful of molecules have been shown to inhibit amyloid-β aggregation , there remains a lack of data reported due to their inability to cross the blood-brain barrier.

Co-ordinated control of the Aurora B abscission checkpoint by PKCε complex assembly, midbody recruitment and retention.

A requirement for PKCε in exiting from the Aurora B dependent abscission checkpoint is associated with events at the midbody, however, the recruitment, retention and action of PKCε in this compartment are poorly understood. Here, the prerequisite for 14-3-3 complex assembly in this pathway is directly linked to the phosphorylation of Aurora B S227 at the midbody. However, while essential for PKCε control of Aurora B, 14-3-3 association is shown to be unnecessary for the activity-dependent enrichment of PKCε at the midbody.

A review on machine learning algorithms for the ionic liquid chemical space.

There are thousands of papers published every year investigating the properties and possible applications of ionic liquids. Industrial use of these exceptional fluids requires adequate understanding of their physical properties, in order to create the ionic liquid that will optimally suit the application. Computational property prediction arose from the urgent need to minimise the time and cost that would be required to experimentally test different combinations of ions.