An investigation into patterns of Alcohol drinking in Scotland after the introduction of minimum unit pricing.

BACKGROUND: In 2018, Scotland became the second country to implement minimum unit pricing (MUP) for all types of alcoholic beverages. The aim of this study was to examine the effect of the policy. METHOD: Three national household-level surveys were used: Scottish Health Surveys (2008-2021), Health Surveys in England (2011-2019), and Northern Ireland Continuous Household Survey (2011-2015). First, a generalized ordered logistic model examined patterns of drinking solely in Scotland from 2008-2021 covering current drinking, drinking categories and the weekly consumption (in alcohol units). Secondly, difference-in-difference (DID) analysis was employed to examine changes in "social drinking" behaviours in Scotland after the announcement in 2012 (2011-2015, Northern Ireland and England as comparators) and after the adoption of the policy in 2018 (England as a comparator, with two timeframes 2016-2019 and 2013-2019). RESULTS: Overall, drinking in Scotland began to decline prior to 2012 and dropped further with the enactment of MUP in 2018. In response to MUP, the likelihood of abstention increased along with a slight decrease in the prevalence of heavy drinking. The overall amount of drinking fell by about 8% after 2012 and 12% after 2018 (as compared to 2008-2011 level), with a significant decline seen in moderate drinkers but not of those who drank at hazardous or harmful levels. The DID analyses confirmed the reduction in current drinking in Scotland starting since 2012 and continued post-MUP in 2018. CONCLUSION: This study points to the impact of MUP in Scotland with a potential role for 'policy signalling' by the Scottish Government's with a multiple-buy discount ban and MUP's announcement since 2011-2012. Indications of impact include a clear decline in alcohol consumption levels and a small but noteworthy change in prevalence of overall drinking and heavy drinking.

Carbon Nanodot-Microbe-Plant Nexus in Agroecosystem and Antimicrobial Applications.

The intensive applications of nanomaterials in the agroecosystem led to the creation of several environmental problems. More efforts are needed to discover new insights in the nanomaterial-microbe-plant nexus. This relationship has several dimensions, which may include the transport of nanomaterials to different plant organs, the nanotoxicity to soil microbes and plants, and different possible regulations. This review focuses on the challenges and prospects of the nanomaterial-microbe-plant nexus under agroecosystem conditions. The previous nano-forms were selected in this study because of the rare, published articles on such nanomaterials. Under the study's nexus, more insights on the carbon nanodot-microbe-plant nexus were discussed along with the role of the new frontier in nano-tellurium-microbe nexus. Transport of nanomaterials to different plant organs under possible applications, and translocation of these nanoparticles besides their expected nanotoxicity to soil microbes will be also reported in the current study. Nanotoxicity to soil microbes and plants was investigated by taking account of morpho-physiological, molecular, and biochemical concerns. This study highlights the regulations of nanotoxicity with a focus on risk and challenges at the ecological level and their risks to human health, along with the scientific and organizational levels. This study opens many windows in such studies nexus which are needed in the near future.

Recent advances in the biosynthesis of ZnO nanoparticles using floral waste extract for water treatment, agriculture and biomedical engineering.

Flowers are often discarded after cultural and religious events, making it worthwhile to explore the utilization of this floral waste for material production. Floral extracts contain a diverse array of phytochemicals such as polyphenols, flavonoids, and reducing sugars, which play a significant role in the formation and influencing the properties of zinc oxide (ZnO) nanoparticles. In this review, we delve into the importance of floral extract, methodology, mechanism, and influencing factors in the production of ZnO nanoparticles. Additionally, the role of green ZnO nanoparticles as an adsorbent and photocatalyst for water treatment is discussed. These floral extract-mediated ZnO nanoparticles exhibit advantages in agricultural and biomedical applications, including promoting seed germination and demonstrating antibacterial, anticancer, and antifungal properties. Cost analysis reveals that while various expenses are associated with ZnO production, scaling up processes can help reduce these costs. This review underscores the potential of floral waste extract for the synthesis of green ZnO nanoparticles, thereby contributing to waste-to-wealth strategies and adhering to green chemistry principles.

A comprehensive review on the production of durian fruit waste-derived bioadsorbents for water treatment.

Global water pollution by various pollutants is becoming an urgent problem. The conversion of durian fruit waste into adsorbents can help to mitigate this issue. Transforming durian waste into adsorbents can reduce pollution risk from waste discharged directly into the environment, while also effectively eliminating existing contaminants. Here, this work explores the potential of durian fruit waste and supplies insights into the synthesis and application of durian fruit waste-derived adsorbents such as biosorbents, modified-biosorbents, biochars, activated carbons, and composites. Several factors affecting the adsorption process of pollutants and the mechanism how pollutants can be adsorbed onto durian fruit waste-derived adsorbents are elucidated. This review also analyzes some aspects of limitations and prospects of biosorbents derived from durian fruit waste. It is anticipated that the promising properties and applications of durian fruit waste-derived adsorbents open up a new field for water waste treatment.

Analysis of Fluorescent Carbon Nanodot Formation during Pretzel Production.

Baked pretzels are a popular choice for a quick snack, easily identifiable by their classic twisted shape, glossy exterior, and small salt crystals sprinkled on top, making them a standout snack. However, it is not commonly known that compounds with fluorescent properties can be formed during their production. Carbon nanodots (CNDs) with an average size of 3.5 nm were isolated and identified in bakery products. This study delved into the formation of CNDs in pretzel production using a fractional factorial experimental design. The research revealed that the baking temperature had the most significant impact on the concentration of CNDs, followed by the concentration of NaOH in the immersion solution, and then the baking time. This study highlights the unique role of the NaOH immersion step, which is not typically present in bread-making processes, in facilitating the formation of CNDs. This discovery highlights the strong correlation between the formation of CNDs and the heat treatment process. Monitoring and controlling these factors is crucial for regulating the concentration of CNDs in pretzel production and understanding nanoparticle formation in processed foods for food safety.

Highly enhanced chloramphenicol adsorption performance of MIL-53-NH2(Al)-derived porous carbons modified with tannic acid.

The worldwide demand for antibiotics has experienced a notable surge, propelled by the repercussions of the COVID-19 pandemic and advancements in the global healthcare sector. A prominent challenge confronting humanity is the unregulated release of antibiotic-laden wastewater into the environment, posing significant threats to public health. The adoption of affordable carbon-based adsorbents emerges as a promising strategy for mitigating the contamination of antibiotic wastewater. Here, we report the synthesis of novel porous carbons (MPC) through a direct pyrolysis of MIL-53-NH2(Al) and tannic acid (TANA) under N2 atmosphere at 800 °C for 4 h. The effect of TANA amount ratios (0%-20%, wt wt-1) on porous carbon structure and adsorption performance was investigated. Results showed that TANA modification resulted in decreased surface area (1,600 m2 g-1-949 m2 g-1) and pore volume (2.3 cm3 g-1-1.7 cm3 g-1), but supplied hydroxyl functional groups. Adsorption kinetic, intraparticle diffusion, and isotherm were examined, indicating the best fit of Elovich and Langmuir models. 10%-TANA-MPC obtained an ultrahigh adsorption capacity of 564.4 mg g-1, which was approximately 2.1 times higher than that of unmodified porous carbon. 10%-TANA-MPC could be easily recycled up to 5 times, and after reuse, this adsorbent still remained highly stable in morphology and surface area. The contribution of H bonding, pore-filling, electrostatic and π-π interactions to chloramphenicol adsorption was clarified. It is recommended that TANA-modified MIL-53-NH2(Al)-derived porous carbons act as a potential adsorbent for removal of pollutants effectively.

Synthesis strategies, regeneration, cost analysis, challenges and future prospects of bacterial cellulose-based aerogels for water treatment: A review.

Clean water is an integral part of industries, agricultural activities and human life, but water contamination by toxic dyes, heavy metals, and oil spills is increasingly serious in the world. Aerogels with unique properties such as highly porous and extremely low density, tunable surface modification, excellent reusability, and thermal stability can contribute to addressing these issues. Thanks to high purity, biocompatibility and biodegradability, bacterial cellulose can be an ideal precursor source to produce aerogels. Here, we review the modification, regeneration, and applications of bacterial cellulose-based aerogels for water treatment. The modification of bacterial cellulose-based aerogels undergoes coating of hydrophobic agents, carbonization, and incorporation with other materials, e.g., ZIF-67, graphene oxide, nanoparticles, polyaniline. We emphasized features of modified aerogels on porosity, hydrophobicity, density, surface chemistry, and regeneration. Although major limits are relevant to the use of toxic coating agents, difficulty in bacterial culture, and production cost, the bacterial cellulose aerogels can obtain high performance for water treatment, particularly, catastrophic oil spills.

Bioinformatics leading to conveniently accessible, helix enforcing, bicyclic ASX motif mimics (BAMMs).

Helix mimicry provides probes to perturb protein-protein interactions (PPIs). Helical conformations can be stabilized by joining side chains of non-terminal residues (stapling) or via capping fragments. Nature exclusively uses capping, but synthetic helical mimics are heavily biased towards stapling. This study comprises: (i) creation of a searchable database of unique helical N-caps (ASX motifs, a protein structural motif with two intramolecular hydrogen-bonds between aspartic acid/asparagine and following residues); (ii) testing trends observed in this database using linear peptides comprising only canonical L-amino acids; and, (iii) novel synthetic N-caps for helical interface mimicry. Here we show many natural ASX motifs comprise hydrophobic triangles, validate their effect in linear peptides, and further develop a biomimetic of them, Bicyclic ASX Motif Mimics (BAMMs). BAMMs are powerful helix inducing motifs. They are synthetically accessible, and potentially useful to a broad section of the community studying disruption of PPIs using secondary structure mimics.

Recent advances and challenges of the green ZnO-based composites biosynthesized using plant extracts for water treatment.

Recently, there has been a notable rise in the prevalence of persistent pollutants in the environment, posing a significant hazard due to their toxicity and enduring nature. Conventional wastewater treatment methods employed in treatment plants rarely address these persistent pollutants adequately. Meanwhile, the concept of green synthesis has garnered considerable attention, owing to its environmentally friendly approach that utilizes fewer toxic chemicals and solvents. The utilization of materials derived from sustainable sources presents a promising avenue for solving pressing environmental concerns. Among the various sources of biological agents, plants stand out for their accessibility, eco-friendliness, and rich reserves of phytochemicals suitable for material synthesis. The plant extract-mediated synthesis of zinc oxide nanoparticles (ZnONPs) has emerged as a promising solution for applications in wastewater treatment. Thorough investigations into the factors influencing the properties of these green ZnONPs are essential to establish a detailed and reliable synthesis process. Major weaknesses inherent in ZnONPs can be addressed by changing the optical, magnetic, and interface properties through doping with various semiconductor materials. Consequently, research efforts to mitigate water pollution are being driven by both the future prospects and limitations of ZnO-based composites. This review underscores the recent advancements of plant extract-mediated ZnONP composites for water treatment.

A waste-to-wealth conversion of plastic bottles into effective carbon-based adsorbents for removal of tetracycline antibiotic from water.

Currently, plastic waste and antibiotic wastewater are two of the most critical environmental problems, calling for urgent measures to take. A waste-to-wealth strategy for the conversion of polyethylene terephthalate (PET) plastic bottles into value-added materials such as carbon composite is highly recommended to clean wastewater contaminated by antibiotics. Inspired by this idea, we develop a novel PET-AC-ZFO composite by incorporating PET plastic-derived KOH-activated carbon (AC) with ZnFe2O4 (ZFO) particles for adsorptive removal of tetracycline (TTC). PET-derived carbon (PET-C), KOH-activated PET-derived carbon (PET-AC), and PET-AC-ZFO were characterized using physicochemical analyses. Central composite design (CCD) was used to obtain a quadratic model by TTC concentration (K), adsorbent dosage (L), and pH (M). PET-AC-ZFO possessed micropores (d ≈ 2 nm) and exceptionally high surface area of 1110 m2 g-1. Nearly 90% TTC could be removed by PET-AC-ZFO composite. Bangham kinetic and Langmuir isotherm were two most fitted models. Theoretical maximum TTC adsorption capacity was 45.1 mg g-1. This study suggested the role of hydrogen bonds, pore-filling interactions, and π-π interactions as the main interactions of the adsorption process. Thus, a strategy for conversion of PET bottles into PET-AC-ZFO can contribute to both plastic recycling and antibiotic wastewater mitigation.

Synthesis of magnetic MFe2O4 (M = Ni, Co, Zn, Fe) supported on porous carbons derived from Bidens pilosa weed and their adsorptive comparison of toxic dyes.

Bidens pilosa is classified as an invasive plant and has become a problematic weed to many agricultural crops. This species strongly germinates, grows and reproduces and competing for nutrients with local plants. To lessen the influence of Bidens pilosa, therefore, converting this harmful species into carbon materials as adsorbents in harm-to-wealth and valorization strategies is required. Here, we synthesized a series of magnetic composites based on MFe2O4 (M = Ni, Co, Zn, Fe) supported on porous carbon (MFOAC) derived from Bidens pilosa by a facile hydrothermal method. The Bidens pilosa carbon was initially activated by condensed H3PO4 to increase the surface chemistry. We observed that porous carbon loaded NiFe2O4 (NFOAC) reached the highest surface area (795.7 m2 g-1), followed by CoFe2O4/AC (449.1 m2 g-1), Fe3O4/AC (426.1 m2 g-1), ZnFe2O4/AC (409.5 m2 g-1). Morphological results showed nanoparticles were well-dispersed on the surface of carbon. RhB, MO, and MR dyes were used as adsorbate to test the adsorption by MFOAC. Effect of time (0-360 min), concentration (5-50 mg L-1), dosage (0.05-0.2 g L-1), and pH (3-9) on dyes adsorption onto MFOAC was investigated. It was found that NFOAC obtained the highest maximum adsorption capacity against dyes, RhB (107.96 mg g-1) < MO (148.05 mg g-1) < MR (153.1 mg g-1). Several mechanisms such as H bonding, π-π stacking, cation-π interaction, and electrostatic interaction were suggested. With sufficient stability and capacity, NFOAC can be used as potential adsorbent for real water treatment systems.

Synthesis of MnFe2O4/activated carbon derived from durian shell waste for removal of indole in water: Optimization, modelling, and mechanism.

While durian shell is often discharged into landfills, this waste can be a potential and zero-cost raw material to synthesize carbon-based adsorbents with purposes of saving costs and minimizing environmental contamination. Indole (IDO) is one of serious organic pollutants that influence aquatic species and human health; hence, the necessity for IDO removal is worth considering. Here, we synthesized a magnetic composite, denoted as MFOAC, based on activated carbon (AC) derived from durian shell waste incorporated with MnFe2O4 (MFO) to adsorb IDO in water. MFOAC showed a microporous structure, along with a high surface area and pore volume, at 518.9 m2/g, and 0.106 cm3/g, respectively. Optimization of factors affecting the IDO removal of MFOAC were implemented by Box-Behnken design and response surface methodology. Adsorption kinetics and isotherms suggested a suitable model for MFOAC to remove IDO. MFOAC was recyclable with 3 cycles. Main interactions involving in the IDO adsorption mechanism onto MFOAC were clarified, including pore filling, n-π interaction, π-π interaction, Yoshida H-bonding, H-bonding.

Recent progress and challenges of MOF-based nanocomposites in bioimaging, biosensing and biocarriers for drug delivery.

Metal-organic frameworks (MOFs), a burgeoning class of coordination polymers, have garnered significant attention due to their outstanding structure, porosity, and stability. They have been extensively studied in catalysis, energy storage, water harvesting, selective gas separation, and electrochemical applications. Recent advancements in post-synthetic strategies, surface functionality, and biocompatibility have expanded the application scope of MOFs, particularly in various biomedical fields. Herein, we review MOF-based nanomaterials bioimaging nanoplatforms in magnetic resonance imaging, computed tomography, and fluorescence imaging. MOFs serve as the foundation for biosensors, demonstrating efficiency in sensing H2O2, tumor biomarkers, microRNA, and living cancer cells. MOF-based carriers are well designed in drug delivery systems and anticancer treatment therapies. Additionally, we examine the challenges and prospects of MOFs in surface modification, release of metal ions, and interaction with intracellular components, as well as their toxicity and long-term effects.

Effect of pyrolysis temperature on characteristics and chloramphenicol adsorption performance of NH2-MIL-53(Al)-derived amine-functionalized porous carbons.

Several activities such as aquaculture, human and feedstock therapies can directly release antibiotics into water. Due to high stability, low hydrolysis and non-biodegradation, they can accumulate in the aqueous environment and transport to aquatic species. Here, we synthesized amine-functionalized porous carbons (ANC) by a direct-pyrolysis process of NH2-MIL-53(Al) as a sacrificial template at between 600 and 900 °C and utilized them to eliminate chloramphenicol antibiotic from water. The NH2-MIL-53(Al)-derived porous carbons obtained high surface areas (304.7-1600 m2 g-1) and chloramphenicol adsorption capacities (148.3-261.5 mg g-1). Several factors such as hydrogen bonding, Yoshida hydrogen bonding, and π-π interaction, hydrophobic interaction possibly controlled adsorption mechanisms. The ANC800 could be reused four cycles along with high stability in structure. As a result, NH2-MIL-53(Al)-derived porous carbons are recommended as recyclable and efficient adsorbents to the treatment of antibiotics in water.

Optimization of hydrothermal synthesis conditions of Bidens pilosa-derived NiFe2O4@AC for dye adsorption using response surface methodology and Box-Behnken design.

The presence of stable and hazardous organic dyes in industrial effluents poses significant risks to both public health and the environment. Activated carbons and biochars are widely used adsorbents for removal of these pollutants, but they often have several disadvantages such as poor recoverability and inseparability from water in the post-adsorption process. Incorporating a magnetic component into activated carbons can address these drawbacks. This study aims to optimizing the production of NiFe2O4-loaded activated carbon (NiFe2O4@AC) derived from a Bidens pilosa biomass source through a hydrothermal method for the adsorption of Rhodamine B (RhB), methyl orange (MO), and methyl red (MR) dyes. Response surface methodology (RSM) and Box-Behnken design (BBD) were applied to analyze the key synthesis factors such as NiFe2O4 loading percentage (10-50%), hydrothermal temperature (120-180 °C), and reaction time (6-18 h). The optimized condition was found at a NiFe2O4 loading of 19.93%, a temperature of 135.55 °C, and a reaction time of 16.54 h. The optimum NiFe2O4@AC demonstrated excellent sorption efficiencies of higher than 92.98-97.10% against all three dyes. This adsorbent was characterized, exhibiting a well-developed porous structure with a high surface area of 973.5 m2 g-1. Kinetic and isotherm were studied with the best fit of pseudo-second-order, and Freundlich or Temkin. Qmax values were determined to be 204.07, 266.16, and 177.70 mg g-1 for RhB, MO, and MR, respectively. By selecting HCl as an elution, NiFe2O4@AC could be efficiently reused for at least 4 cycles. Thus, the Bidens pilosa-derived NiFe2O4@AC can be a promising material for effective and recyclable removal of dye pollutants from wastewater.

Tecoma stans floral extract-mediated synthesis of MgFe2O4/ZnO nanoparticles for adsorption and photocatalytic degradation of coomassie brilliant blue dye.

Toxic organic dyes-containing wastewater treatment by adsorption and photocatalytic techniques is widely applied, but adsorbents and photocatalysts are often synthesized through chemical methods, leading to secondary pollution by released chemicals. Here, we report a benign method using Tecoma stans floral extract to produce MgFe2O4/ZnO (MGFOZ) nanoparticles for adsorption and photocatalytic degradation of coomassie brilliant blue (CBB) dye. Green MGFOZ owned a surface area of 9.65 m2/g and an average grain size of 54 nm. This bio-based nanomaterial showed higher removal percentage and better recyclability (up to five cycles) than green MgFe2O4 and ZnO nanoparticles. CBB adsorption by MGFOZ was examined by kinetic and isotherm models with better fittings of Bangham and Langmuir or Temkin. RSM-based optimization was conducted to reach an actual adsorption capacity of 147.68 mg/g. Moreover, MGFOZ/visible light system showed a degradation efficiency of 89% CBB dye after 120 min. CBB adsorption can be controlled by both physisorption and chemisorption while •O2- and •OH radicals are responsible for photo-degradation of CBB dye. This study suggested that MGFOZ can be a promising adsorbent and catalyst for removal of organic dyes in water.

First report of the damaging pest Meloidogyne enterolobii parasitizing mulberry (Morus alba L.) in Vietnam.

Mulberry (Morus alba L.) is highly important crop in Vietnam, playing a key role in the country's economy through sericulture, food supply, pharmaceuticals, and beverage industries (Nguyen et al., 2018; Rohela et al., 2020). Recently, many mulberry-growing areas in Lam Dong, Vietnam have reported severe symptoms associated with nematode infection, including yellowing leaves, stunted growth, and severe root galling, leading to a significant decline in mulberry productivity. From April to December 2022, twenty soil and root samples from mulberry-growing areas in Lam Dong (Da Teh: 11°28'48.11"N; 107°28'23.74"E elevation: 133m; Lam Ha 11°48'25.13"N; 108°14'7.13"E elevation: 848m) were collected to uncover the presence of Meloidogyne enterolobii parasitizing mulberry in Vietnam. One nematode population was randomly selected for characterizing in this study among analyzed nematode populations. Females were extracted from heavily galled roots (Fig. S1) from a single mulberry tree in Lam Dong, Vietnam, using a needle and forceps (Subbotin et al., 2021). The perineal patterns of adult females (n = 10) have an oval shape, with clearly visible phasmids, along with a prominently high and squared dorsal arch. The striae are smooth and coarse, while the perivulval region remains devoid of striae. The lateral lines appear indistinct, and the tail tip is easily observable. Morphometric measurements were as follows: body length = 585 ± 78 (464-724) µm, body width = 367 ± 75 (271-529) µm, neck length = 221.5 ± 30.7 (167-269.6) µm, stylet length = 13.1 ± 1.2 (11.4-15.1) µm, vulva-slit length 16.3±2.3 (10.4-18) µm, vulva-anus distance = 16.8±3.0 (11.4-18) µm, anus-tail tip distance = 10.3±2.1 (6.9-14.2) µm, interphasmidial distance = 15.9 ± 3.7 (10.3-23.4) µm. The morphology of this nematode population is highly in agreement with the original description of M. enterolobii (Yang & Eisenback, 1983). This population was also identified using the D2-D3 of 28S rRNA and 18S rRNA (Powers et al., 2017; Subbotin et al., 2006) regions. The D2-D3 of 28S rRNA sequences from this study (accession numbers: OR889633) exhibited 99.5-99.8% similarity to the sequences of M. enterolobii from GenBank (accession numbers: OR214950 and ON496981). While the 18S rRNA sequences (accession numbers: OR896547) showed 99.2-99.3% similarity to the sequences of M. enterolobii from GenBank (accession numbers: MZ955995, MZ531901, and MW488150). To carry out Koch's postulates, 2000 J2s from collected M. enterolobii egg masses (initial population) were inoculated on two-month-old plantlets of mulberry (n = 6), planted on 2L pots within a screenhouse, non-inoculated plantlets (n=6) served as negative controls. After 90 days post-inoculation, nematode reproduction factors (RF = final density (nematodes were extracted from the whole root system and corresponding soil samples (Subbotin et al., 2021)) / initial population) and root damage symptoms were evaluated. The inoculated plantlets exhibited consistent yellowing leaves, stunting, and root galling symptoms (Fig. S1), mirroring observations from the field, with an average RF of 11.5. Control plants displayed no symptoms. Root-knot nematodes extracted from the roots were identified as M. enterolobii through molecular analyses of D2-D3 of 28S and 18S rRNA regions (GenBank accession numbers: OR889634 (D2-D3 of 28S) and OR896548 (18S)), thereby confirming that mulberry acts as a host for M. enterolobii. Currently, this nematode has been reported to be associated with two different host plants, including guava (Trinh et al., 2022) and pomelo (Le et al., 2023). Our discovery marks the first documented case of Meloidogyne enterolobii parasitizing mulberry in Vietnam. While the impact on mulberry productivity remains to be really important for sericulture food supply, pharmaceuticals, and beverage industries; the aggressive nature of M. enterolobii, as observed in the field and confirmed by the screenhouse tests, raises concerns about potential economic losses in mulberry production. Therefore, further investigations are needed to assess the extent of M. enterolobii infestation in mulberry orchards and to develop effective control measures to safeguard the sustainability of mulberry cultivation in Vietnam.

Naturally occurring low sociality in female rhesus monkeys: A tractable model for autism or not?

BACKGROUND: Autism spectrum disorder (ASD) is characterized by persistent social interaction impairments and is male-biased in prevalence. We have established naturally occurring low sociality in male rhesus monkeys as a model for the social features of ASD. Low-social male monkeys exhibit reduced social interactions and increased autistic-like trait burden, with both measures highly correlated and strongly linked to low cerebrospinal fluid (CSF) arginine vasopressin (AVP) concentration. Little is known, however, about the behavioral and neurochemical profiles of female rhesus monkeys, and whether low sociality in females is a tractable model for ASD. METHODS: Social behavior assessments (ethological observations; a reverse-translated autistic trait measurement scale, the macaque Social Responsiveness Scale-Revised [mSRS-R]) were completed on N = 88 outdoor-housed female rhesus monkeys during the non-breeding season. CSF and blood samples were collected from a subset of N = 16 monkeys across the frequency distribution of non-social behavior, and AVP and oxytocin (OXT) concentrations were quantified. Data were analyzed using general linear models. RESULTS: Non-social behavior frequency and mSRS-R scores were continuously distributed across the general female monkey population, as previously found for male monkeys. However, dominance rank significantly predicted mSRS-R scores in females, with higher-ranking individuals showing fewer autistic-like traits, a relationship not previously observed in males from this colony. Females differed from males in several other respects: Social behavior frequencies were unrelated to mSRS-R scores, and AVP concentration was unrelated to any social behavior measure. Blood and CSF concentrations of AVP were positively correlated in females; no significant relationship involving any OXT measure was found. LIMITATIONS: This study sample was small, and did not consider genetic, environmental, or other neurochemical measures that may be related to female mSRS-R scores. CONCLUSIONS: Dominance rank is the most significant predictor of autistic-like traits in female rhesus monkeys, and CSF neuropeptide concentrations are unrelated to measures of female social functioning (in contrast to prior CSF AVP findings in male rhesus monkeys and male and female autistic children). Although preliminary, this evidence suggests that the strong matrilineal organization of this species may limit the usefulness of low sociality in female rhesus monkeys as a tractable model for ASD.

Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller-Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Genomics 2 Proteins portal: A resource and discovery tool for linking genetic screening outputs to protein sequences and structures.

Recent advances in AI-based methods have revolutionized the field of structural biology. Concomitantly, high-throughput sequencing and functional genomics technologies have enabled the detection and generation of variants at an unprecedented scale. However, efficient tools and resources are needed to link these two disparate data types - to "map" variants onto protein structures, to better understand how the variation causes disease and thereby design therapeutics. Here we present the Genomics 2 Proteins Portal (G2P; g2p.broadinstitute.org/): a human proteome-wide resource that maps 19,996,443 genetic variants onto 42,413 protein sequences and 77,923 structures, with a comprehensive set of structural and functional features. Additionally, the G2P portal generalizes the capability of linking genomics to proteins beyond databases by allowing users to interactively upload protein residue-wise annotations (variants, scores, etc.) as well as the protein structure to establish the connection. The portal serves as an easy-to-use discovery tool for researchers and scientists to hypothesize the structure-function relationship between natural or synthetic variations and their molecular phenotype.