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The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.

Curcumin (CUR), a polyphenolic substance from turmeric, displays diverse medicinal properties. However, its instability poses challenges in detection. Cyclodextrin-based nanogels (CyDngs) offer a transformative solution, enhancing CUR's stability in aqueous solutions. Multisensing approaches involving fluorescence, electrochemistry, and NMR spectroscopy were employed, demonstrating CyDngs' pivotal role in CUR detection. Langmuir analysis revealed a binding constant of 1.4 × 104 M–1 for CyDngs, highlighting their effectiveness over native β-CyDs. The study emphasized CyDngs' superiority in stabilizing CUR and enabling reliable and sensitive detection with very diverse methods. [ABSTRACT FROM AUTHOR]

BACKGROUND: Patients presenting with cardiogenic shock (CS) are at risk of developing mixed shock (MS), characterized by distributive-inflammatory phenotype. However, no objective definition exists for this clinical entity. We assessed the frequency, predictors, and prognostic relevance of MS complicating CS, based on a newly proposed objective definition. MS complicating CS was defined as an objective shock state secondary to both an ongoing cardiogenic cause and a distributive-inflammatory phenotype arising at least 12 hours after the initial CS diagnosis, as substantiated by predefined longitudinal changes in hemodynamics, clinical, and laboratory parameters. RESULTS: Among 213 consecutive patients admitted at 2 cardiac intensive care units with CS, 13 with inflammatory-distributive features at initial presentation were excluded, leading to a cohort of 200 patients hospitalized with pure CS (67±13 years, 96% Society of Cardiovascular Angiography and Interventions CS stage class C or higher). MS complicating CS occurred in 24.5% after 120 (29-216) hours from CS diagnosis. Lower systolic arterial pressure (P=0.043), hepatic injury (P=0.049), and suspected/definite infection (P=0.013) at CS diagnosis were independent predictors of MS development. In-hospital mortality (53.1% versus 27.8%; P=0.002) and hospital stay (21 [13-48] versus 17 [9-27] days; P=0.018) were higher in the MS cohort. At logistic multivariable analysis, MS diagnosis (odds ratio [OR], 3.00 [95% CI, 1.39-6.63]; Padj=0.006), age (OR, 1.06 [95% CI, 1.03-1.10] years; Padj<0.001), admission systolic arterial pressure <100 mm Hg (OR, 2.41 [95% CI, 1.19-4.98]; Padj=0.016), and admission serum creatinine (OR, 1.61 [95% CI, 1.19-2.26]; Padj=0.003) conferred higher odds of in-hospital death, while early temporary mechanical circulatory support was associated with lower in-hospital death (OR, 0.36 [95% CI, 0.17-0.75]; Padj=0.008). CONCLUSIONS:' MS complicating CS, objectively defined leveraging on longitudinal changes in distributive and inflammatory features, occurs in one-fourth of patients with CS, is predicted by markers of CS severity and inflammation at CS diagnosis, and portends higher hospital mortality. [ABSTRACT FROM AUTHOR]

This study presents the preparation and electrochemical testing of sulfonated styrene‐grafted poly(vinylidene fluoride) (pVDF) copolymers as proton exchange membranes (PEMs) for semi‐organic redox flow batteries (RFBs) based on 9,10‐anthraquinone‐2,7‐disulfonic acid (AQDS)/bromine. The copolymers are synthesized via a two‐step procedure, involving i) atom transfer radical polymerization of styrene (Sty) for the grafting to the pVDF backbone and ii) the sulfonation of the polystyrene grafted side chains. Copolymers with different amounts of sulfonated styrene (SSty) in the side chains (i.e., degree of sulfonation (DS)) are obtained and used for the preparation of PEMs by solution casting. The PEMs are characterized to assess their thermal, mechanical, water absorption, and ion exchange properties, to evaluate the effect of DS on membrane properties, and to select the membrane with the best overall performance for application in single cell tests. Electrochemical testing reveals that the pVDF‐g‐(Sty26‐co‐SSty14) membrane exhibits low crossover of redox species, favorable ohmic resistance, and energy efficiency. Results from single cell tests, as compared with commercial benchmarks such as Nafion 115 and Aquivion E87‐12s, highlight the potential of such copolymers as alternative membranes for RFBs. [ABSTRACT FROM AUTHOR]

Peptide oral administration is a hard goal to reach, especially if the brain is the target site. The purpose of the present study was to set up a vehicle apt to promote oral absorption of the neuropeptide dalargin (DAL), allowing it to cross the intestinal mucosal barrier, resist enzymatic degradation, and transport drugs to the brain after crossing the blood–brain barrier. Therefore, a chitosan quaternary ammonium derivative was synthesized and conjugated with methyl-β-cyclodextrin to prepare DAL-medicated nanoparticles (DAL-NP). DAL-NP particle size was 227.7 nm, zeta potential +8.60 mV, encapsulation efficiency 89%. DAL-NP protected DAL from degradation by chymotrypsin or pancreatin and tripled DAL degradation time compared to non-encapsulated DAL. Use of DAL-NP was safe for either Caco-2 or bEnd.3 cells, with the latter selected as a blood–brain barrier model. DAL-NP could also cross either the Caco-2 or bEnd.3 monolayer by the transepithelial route. The results suggest a potential DAL-NP ability to transport to the brain a DAL dose fraction administered orally, although in vivo experiments will be needed to confirm the present data obtained in vitro. [ABSTRACT FROM AUTHOR]

Developing convenient and reliable synthetic methodologies for solution processable 2D layered ultrathin nanostructures with lateral size control is one of the major challenges for practical applications. In this study, a rational understanding a long-chain amphiphilic surfactant assisted non-hydrolytic synthesis that is able to generate dimension-controllable 2D-WS 2 nanocrystal flakes in a single-step protocol is proposed. The evolution of the starting soft organic-inorganic lamellar template into ultrathin few-layer 2D-WS 2 nanostructures with lateral size modulation over a range between 3 and 30 nm is monitored. The initial formation of WS 2 nanoseeds occurs in a self-assembled sacrificial precursor source, acting as a template, where larger two-dimensional nanostructures can grow without undergoing significant thickness variation. Overall, the chemical nature and steric hindrance of the alkylamines are essential to modulate the reactivity of such WS 2 nanoclusters, which correlate with the lateral size of the resulting nanoflakes., Competing Interests: There are no conflicts of interest to declare., (This journal is © The Royal Society of Chemistry.)