Predicting the Mechanical Properties of Supramolecular Gels.

The prediction of gelation is an important target, yet current models do not predict any post-gel properties. Gels can be formed through the self-assembly of many molecules, but close analogs often do not form gels. There has been success using a number of computational approaches to understand and predict gelation from molecular structures.

Potential impact of the 2023 Lahaina wildfire on the marine environment: Modeling the transport of ash-laden benzo[a]pyrene and pentachlorophenol.

The Lahaina urban/wildland fire event is considered the deadliest wildfire in the past century of U.S. history.

Reaction mechanisms for methyl isocyanate (CHNCO) gas-phase degradation.

Methyl isocyanate (MIC) is a toxic chemical found in many commercial, industrial, and agricultural processes, and was the primary chemical involved in the Bhopal, India disaster of 1984. The atmospheric environmental chemical reactivity of MIC is relatively unknown with only proposed reaction channels, mainly involving OH-initiated reactions. The gas-phase degradation reaction pathways of MIC and its primary product, formyl isocyanate (FIC), were investigated with quantum mechanical (QM) calculations to assess the fate of the toxic chemical and its primary transformation products.

Triiodide Anion as a Magnesium-ion Transporter for Low Overpotential Battery Cycling in Iodine-Containing Mg(TFSI) Electrolyte.

Magnesium iodide (MgI) solid-electrolyte interface (SEI) layers have previously been shown to protect Mg metal anodes from passivation through products formed during Mg(TFSI) electrolyte decomposition (TSFI = trifluorosulfonimide). MgI formed from small quantities of I added to the electrolyte shows a drastic decrease in the overpotential for magnesium deposition and stripping. In this work, a MgI SEI layer was created in an fashion and then the electrochemical characteristics of this MgI SEI layer were probed both alone and with small quantities of I or BuNI additives to identify the electroactive species.

Snakebite drug discovery: high-throughput screening to identify novel snake venom metalloproteinase toxin inhibitors.

Snakebite envenoming results in ∼100,000 deaths per year, with close to four times as many victims left with life-long sequelae. Current antivenom therapies have several limitations including high cost, variable cross-snake species efficacy and a requirement for intravenous administration in a clinical setting. Next-generation snakebite therapies are being widely investigated with the aim to improve cost, efficacy, and safety.

Design, synthesis and modelling of photoreactive chemical probes for investigating target engagement of plasmepsin IX and X in .

The emergence of parasite resistance to current front-line antimalarial treatments poses a serious threat to global malaria control and highlights the necessity for the development of therapeutics with novel targets and mechanisms of action. Plasmepsins IX and X (PMIX/PMX) have been recognised as highly promising targets in due to their contribution to parasite's pathogenicity. Recent research has demonstrated that dual PMIX/PMX inhibition results in the impairment of multiple parasite's life cycle stages, which is an important feature in drug resistance prevention.

Acute turbidity exposures with Port of Miami sediments impact Orbicella faveolata tissue regeneration.

We evaluated acute turbidity effects on a threatened coral species (Orbicella faveolata) under three short-term challenge scenarios using a Port of Miami sediment homogenate to simulate turbid conditions during dredging. For these experiments we designed a simple coral challenge test system that kept turbidity stable, without adverse effects to the coral. A 96-h coral challenge experiment demonstrated that low turbidity levels (≥4 NTU) have negative effects on O.

Advanced Systemic Mastocytosis with associated haematological neoplasm: Treatment with avapritinib can facilitate successful bridge to allogeneic haematopoietic cell transplant.

Advanced systemic mastocytosis (AdvSM) is a rare, life-limiting mast cell (MC) neoplasm, with approximately 70% patients having an associated haematological neoplasm (AHN). Avapritinib, a selective tyrosine kinase inhibitor targeting KIT D816V, has shown potent activity translating clinically into durable responses in the phase 1 EXPLORER (NCT02561988) and phase 2 PATHFINDER (NCT03580655) studies. We report three patients with AdvSM-AHN on avapritinib who achieved complete remission (CR) of SM and were successfully bridged to allogeneic haematopoietic cell transplant (allo-HCT).

Rapid prototyping for quantifying belief weights of competing hypotheses about emergent diseases.

Emerging diseases can have devastating consequences for wildlife and require a rapid response. A critical first step towards developing appropriate management is identifying the etiology of the disease, which can be difficult to determine, particularly early in emergence. Gathering and synthesizing existing information about potential disease causes, by leveraging expert knowledge or relevant existing studies, provides a principled approach to quickly inform decision-making and management efforts.

Accelerometer-Based Navigation in Primary Total Knee Arthroplasty Leads to Improved Alignment but No Change in Patient-Reported Outcomes.

Background: Computer and accelerometer-based navigation (ABN) tools have demonstrated improved mechanical alignment in primary total knee arthroplasty (TKA). ABN, in particular, is attractive due to avoidance of pins and trackers. Prior literature has yet to demonstrate an associated improvement in functional outcomes using ABN compared to conventional instrumentation (CONV).

Assessment of sediment porewater toxicity in Biscayne National Park with sea urchin (Lytechinus variegatus) embryos.

The sea urchin embryo development toxicity test was used to investigate toxicity of the benthic substrate in Biscayne National Park (BISC). Twenty-five sites were selected based upon a high potential for anthropogenic stressor input (e. g.

Recent Advances of DprE1 Inhibitors against : Computational Analysis of Physicochemical and ADMET Properties.

Decaprenylphosphoryl-β-d-ribose 2'-epimerase (DprE1) is a critical flavoenzyme in , catalyzing a vital step in the production of lipoarabinomannan and arabinogalactan, both of which are essential for cell wall biosynthesis. Due to its periplasmic localization, DprE1 is a susceptible target, and several compounds with diverse scaffolds have been discovered that inhibit this enzyme, covalently or noncovalently. We evaluated a total of ∼1519 DprE1 inhibitors disclosed in the literature from 2009 to April 2022 by performing an in-depth analysis of physicochemical descriptors and absorption, distribution, metabolism, excretion, and toxicity (ADMET), to gain new insights into these properties in DprE1 inhibitors.

Effects of shady environments on fish collective behavior.

Despite significant efforts devoted to understanding the underlying complexity and emergence of collective movement in animal groups, the role of different external settings on this type of movement remains largely unexplored. Here, by combining time series analysis and complex network tools, we present an extensive investigation of the effects of shady environments on the behavior of a fish species (Silver Carp Hypophthalmichthys molitrix) within earthen ponds. We find that shade encourages fish residence during daylight hours, but the degree of preference for shade varies substantially among trials and ponds.

Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment.

Parathion, a once commonly used pesticide known for its potential toxicity, can follow several degradation mechanisms in the environment. Given the species stability and persistence, parathion can be washed into waterways from rain, and therefore an atomistic perspective of the hydrolysis of parathion, and its byproduct paraoxon, is required in order to understand its fate in the environment. Experimental studies have determined that pH plays an important role in the calculated hydrolysis rate constants of parathion degradation.

Beach showers as sources of contamination for sunscreen pollution in marine protected areas and areas of intensive beach tourism in Hawaii, USA.

In 2019, sands in nearby runoff streams from public beach showers were sampled on three islands in the State of Hawaii and tested for over 18 different petrochemical UV filters. Beach sands that are directly in the plume discharge of beach showers on three of the islands of Hawaii (Maui, Oahu, Hawai'i) were found to be contaminated with a wide array of petrochemical-based UV-filters that are found in sunscreens. Sands from beach showers across all three islands had a mean concentration of 5619 ng/g of oxybenzone with the highest concentration of 34,518 ng/g of oxybenzone at a beach shower in the Waikiki area of Honolulu.

Towards a comprehensive understanding of malathion degradation: comparison of degradation reactions under alkaline and radical conditions.

Malathion is a commercially available insecticide that functions by acting as an acetylcholinesterase inhibitor. Of significant concern, if left in the environment, some of the products observed from the degradation of malathion can function as more potent toxins than the parent compound. Accordingly, there are numerous studies revolving around possible degradation strategies to remove malathion from various environmental media.