Miracle-dz/UniFAR-FTUs huggingface dataset:
Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions. Performance of membranes for water purification is highly influenced by the interactions of solvated species with membrane surfaces, including surface adsorption of solutes upon fouling. Current efforts toward fouling-resistant membranes often pursue surface hydrophilization, frequently motivated by macroscopic measures of hydrophilicity, because hydrophobicity is thought to increase solute–surface affinity. While this heuristic has driven diverse membrane functionalization strategies, here we build on advances in the theory of hydrophobicity to critically examine the relevance of macroscopic characterizations of solute–surface affinity. Specifically, we use molecular simulations to quantify the affinities to model hydroxyl- and methyl-functionalized surfaces of small, chemically diverse, charge-neutral solutes represented in produced water. We show that surface affinities correlate poorly with two conventional measures of solute hydrophobicity, gas-phase water solubility and oil–water partitioning. Moreover, we find that all solutes show attraction to the hydrophobic surface and most to the hydrophilic one, in contrast to macroscopically based hydrophobicity heuristics. We explain these results by decomposing affinities into direct solute interaction energies (which dominate on hydroxyl surfaces) and water restructuring penalties (which dominate on methyl surfaces). Finally, we use an inverse design algorithm to show how heterogeneous surfaces, with multiple functional groups, can be patterned to manipulate solute affinity and selectivity. These findings, importantly based on a range of solute and surface chemistries, illustrate that conventional macroscopic hydrophobicity metrics can fail to predict solute–surface affinity, and that molecular-scale surface chemical patterning significantly influences affinity—suggesting design opportunities for water purification membranes and other engineered interfaces involving aqueous solute–surface interactions.
Nonoverlap proportion and the representation of point-biserial variation

We consider the problem of constructing a complete set of parameters that account for all of the degrees of freedom for point-biserial variation. We devise an algorithm where sort as an intrinsic property of both numbers and labels, is used to generate the parameters. Algebraically, point-biserial variation is represented by a Cartesian product of statistical parameters for two sets of R1 data, and the difference between mean values (δ) corresponds to the representation of variation in the center of mass coordinates, (δ, μ). The existence of alternative effect size measures is explained by the fact that mathematical considerations alone do not specify a preferred coordinate system for the representation of point-biserial variation. We develop a novel algorithm for estimating the nonoverlap proportion (ρpb) of two sets of R1 data. ρpb is obtained by sorting the labeled R1 data and analyzing the induced order in the categorical data using a diagonally symmetric 2 × 2 contingency table. We examine the correspondence between ρpb and point-biserial correlation (rpb) for uniform and normal distributions. We identify the R2, P1, and S+1 representations for Pearson product-moment correlation, Cohen’s d, and rpb. We compare the performance of rpb versus ρpb and the sample size proportion corrected correlation (rpbd), confirm that invariance with respect to the sample size proportion is important in the formulation of the effect size, and give an example where three parameters (rpbd, μ, ρpb) are needed to distinguish different forms of point-biserial variation in CART regression tree analysis. We discuss the importance of providing an assessment of cost-benefit trade-offs between relevant system parameters because ‘substantive significance’ is specified by mapping functional or engineering requirements into the effect size coordinates. Distributions and confidence intervals for the statistical parameters are obtained using Monte Carlo methods.
Multi locus sequence typing of clinical Burkholderia pseudomallei isolates from Malaysia

Background Melioidosis is a neglected tropical disease with rising global public health and clinical importance. Melioidosis is endemic in Southeast Asia and Northern Australia and is of increasing concern in Malaysia. Despite a number of reported studies from Malaysia, these reports are limited to certain parts of the country and do not provide a cohesive link between epidemiology of melioidosis cases and the nation-wide distribution of the causative agent Burkholderia pseudomallei. Methodology/principle findings Here we report on the distribution of B. pseudomallei sequence types (STs) in Malaysia and how the STs are related to STs globally. We obtained 84 culture-confirmed B. pseudomallei from confirmed septicaemic melioidosis patients from all over Malaysia. Prior to performing Multi Locus Sequence Typing, the isolates were subjected to antimicrobial susceptibility testing and detection of the YLF/BTFC genes and BimA allele. Up to 90.5% of the isolates were sensitive to all antimicrobials tested while resistance was observed for antimicrobials typically administered during the eradication stage of treatment. YLF gene cluster and bimABp allele variant were detected in all the isolates. The epidemiological distribution patterns of the Malaysian B. pseudomallei isolates were analysed in silico using phylogenetic tools and compared to Southeast Asian and world-wide isolates. Genotyping of the 84 Malaysian B. pseudomallei isolates revealed 29 different STs of which 6 (7.1%) were novel. ST50 was identified as the group founder followed by subgroup founders ST376, ST211 and ST84. A low-level diversity is noted for the B. pseudomallei isolates described in this study while phylogenetic analysis associated the Malaysian STs to Southeast Asian isolates especially isolates from Thailand. Further analysis also showed a strong association that implicates agriculture and domestication activities as high-risk routes of infection. Conclusions/significance In conclusion, MLST analysis of B. pseudomallei clinical isolates from all states in Malaysia revealed low diversity and a close association to Southeast Asian isolates.
The process of attrition in pre-medical studies: A large-scale analysis across 102 schools

The important but difficult choice of vocational trajectory often takes place in college, beginning with majoring in a subject and taking relevant coursework. Of all possible disciplines, pre-medical studies are often not a formally defined major but pursued by a substantial proportion of the college population. Understanding students’ experiences with pre-med coursework is valuable and understudied, as most research on medical education focuses on the later medical school and residency. We examined the pattern and predictors of attrition at various milestones along the pre-med coursework track during college. Using a College Board dataset, we analyzed a sample of 15,442 students spanning 102 institutions who began their post-secondary education in years between 2006 and 2009. We examined whether students fulfilled the required coursework to remain eligible for medical schools at several milestones: 1) one semester of general chemistry, biology, physics, 2) two semesters of general chemistry, biology, physics, 3) one semester of organic chemistry, and 4) either the second semester of organic chemistry or one semester of biochemistry, and predictors of persistence at each milestone. Only 16.5% of students who intended to major in pre-med graduate college with the required coursework for medical schools. Attrition rates are highest initially but drop as students take more advanced courses. Predictors of persistence include academic preparedness before college (e.g., SAT scores, high school GPA) and college performance (e.g., grades in pre-med courses). Students who perform better academically both in high school and in college courses are more likely to remain eligible for medical school.
The prevalence of dyads in social life

A salient objective feature of the social environment in which people find themselves is group size. Knowledge of group size is highly relevant to behavioural scientists given that humans spend considerable time in social settings and the number of others influences much of human behaviour. What size of group do people actually look for and encounter in everyday life? Here we report four survey studies and one experience-sampling study (total N = 4,398) which provide evidence for the predominance of the dyad in daily life. Relative to larger group sizes, dyads are most common across a wide range of activities (e.g., conversations, projects, holidays, movies, sports, bars) obtained from three time moments (past activities, present, and future activities), sampling both mixed-sex and same-sex groups, with three different methodological approaches (retrospective reports, real-time data capture, and preference measures) in the United States and the Netherlands. We offer four mechanisms that may help explain this finding: reciprocity, coordination, social exclusion, and reproduction. The present findings advance our understanding of how individuals organize themselves in everyday life.
Experimental Verification of the ``Dusty-Gas'' Theory for Thermal Transpiration

A theory for thermal transpiration based on the dusty‐gas model has been proposed by Mason, Evans, and Watson. For verification the theory ideally requires both nonisothermal and isothermal measurements on a sample of porous material. Such measurements are reported and it is found that the dusty‐gas theory satisfactorily reproduces the experimental results except when the gas adsorbed appreciably on the sample.
The experiences of grandchildren who provide care for a grandparent with dementia: A systematic review

Much of the research exploring the experiences of family caregivers of people with dementia has focussed on spouses and adult children. It is hypothesised that other family members at different life stages and with different family roles may experience and perceive the caregiving role differently. The objective of the current review was to explore the experiences of grandchildren who provide care to a grandparent with dementia. A systematic search of four databases identified 12 studies which met the inclusion criteria. An assessment of quality was completed for each of the included studies. Grandchildren described dementia-related changes, changes to their role and relationship with their grandparent, multiple impacts of caregiving, influences of other family relationships on caregiving and positive aspects of caregiving. Many of the included studies met most of the quality criteria for the respective methodological design; however, there was some variation in quality and sample across included studies. The review indicates that assessments and interventions to incorporate grandchildren and the wider family system may help to support family carers to continue to provide care for grandparents with dementia. The research and clinical implications and limitations of the review are also considered.
Cost Effectiveness of Fish Skin Grafts Versus Standard of Care on Wound Healing of Chronic Diabetic Foot Ulcers: A Retrospective Comparative Cohort Study.

INTRODUCTION Health care policy decision makers seek the highest quality products at the lowest cost for their patients. Cost-benefit analysis is a helpful tool and can be used together with other sources of information to ensure the most efficient use of medical resources. OBJECTIVE The objective of this retrospective comparative cohort study is to evaluate the cost effectiveness of fish skin therapy compared with standard of care (SOC) on chronic diabetic foot ulcers (DFUs). METHODS Retrospective patient data collected in a single wound care setting from 2014 to 2017 were included. In total, 59 DFUs treated with fish skin were used to calculate transition probabilities for a Markov model in which a hypothetical patient cohort treated with fish skin was compared with an identical hypothetical patient cohort treated with SOC. Cost was from the perspective of the payer, and the time horizon was set at 1 year. RESULTS The model indicated that fish skin treatment could result in lower costs ($11 210 vs. $15 075 per wound), more wounds healing (83.2% vs. 63.4%), fewer amputations (4.6% vs. 6.9%), and a higher quality of life (0.676 vs. 0.605 quality-adjusted life year [QALY]) than the SOC. A probabilistic sensitivity analysis, based on a Monte Carlo simulation, indicated that the fish skin treatment (on DFUs) would be 93.6% likely to be cost effective for a willingness to pay at $100 000 per QALY and 71.4% likely to be cheaper than SOC. CONCLUSIONS Including fish skin grafts in the SOC for DFU treatment has the potential to reduce costs while improving patient outcomes.
Suicide mortality and related behavior following calls to the Veterans Crisis Line by Veterans Health Administration patients.

OBJECTIVES To assess outcomes for Veterans Health Administration (VHA) patients following calls to the Veterans Crisis Line (VCL). METHODS 158,927 VHA patients had an initial VCL call in 2010-2015 with documented identifiers. Multivariable proportional hazards regressions assessed risks of suicide and suicide-related behavior through 12 months. Covariates included age, sex, region, mental health encounters in the prior year, time of day, weekday/weekend status, call outcome, and responder determination of caller risk. RESULTS Annualized suicide rates per 100,000 within 1, 3, 6, and 12 months were 797, 520, 387, and 298, respectively. Average age was 49.9 (SD = 15.2), 86.5% were male, 68.6% received mental health encounters in the prior year, and 5.9% had calls categorized as at high risk. Adjusting for covariates, suicide risk was greater among male callers and those with calls categorized as at high or moderate risk. CONCLUSIONS Veterans Crisis Line serves a high-risk population at a critical time. Rates were particularly high within one month and remained substantially elevated through 12 months. Findings have directly informed ongoing efforts to enhance coordination between VCL and VHA to support suicide prevention.
Technical match actions and plasma stress markers in elite female football players during an official FIFA Tournament

This study analyzed the impact of performing four consecutive football matches separated by 48‐72 hours during a FIFA tournament on physical load, technical performance and plasma markers of redox state, muscle damage and inflammation in elite female players. Forty‐eight players from three national teams were evaluated at seven time points: before (baseline) and throughout the tournament (after each match and before two training sessions). Only data from players who played all matches were included in the analyses (N = 13). The players were divided into high‐rank (N = 6) and low‐rank (N = 7) team players according to FIFA standards. Plasma creatine kinase (CK), C‐reactive protein (CRP), total antioxidant status (TAS), and uric acid (UA) were analyzed at the selected time points. Technical performance and physical load were also quantified according to team rank. Players from low‐rank teams played significantly more time than high‐rank players (85 ± 10 vs 67 ± 15 minutes; P = .02; d = 1.51). Low‐rank team players presented higher values in technical performance actions than the high‐rank team players, but most of the differences were explained by the longer match time played. UA content differed across the matches, increasing from baseline (F(4,40) = 3.90; P = . 01) and more in the high‐rank team players (F(1,10) = 20.46; P = . 001), while CRP only differed across the matches (F(4,36) = 2.66; P = . 05), also increasing from baseline. A large time effect was shown for UA only in the high‐rank players (η2p = 0.50; P = .02). Four consecutive matches did not result in considerable alterations in plasma stress markers, physical load, and technical performance in elite female football players from distinct rank levels.
Prevalence and predictors of suicidality and non‐suicidal self‐harm among individuals at clinical high‐risk for psychosis: Results from a community‐recruited sample

Suicidal thoughts and behaviours are prevalent in individuals with schizophrenia. However, research examining the prevalence and predictors of suicidality and self‐harm in participants at clinical high‐risk for psychosis (CHR‐P) is limited and mostly focuses on help‐seeking participants recruited through clinical pathways. The current study sought to assess the prevalence of suicidality and self‐harm and identify predictors of current suicidal ideation in community‐recruited CHR‐P participants.
Temporal dynamics of daylight perception: Detection thresholds

Temporal changes in illumination are ubiquitous; natural light, for example, varies in color temperature and irradiance throughout the day. Yet little is known about human sensitivity to temporal changes in illumination spectra. Here, we aimed to determine the minimum detectable velocity of chromaticity change of daylight metamers in an immersive environment. The main stimulus was a continuous, monotonic change in global illumination chromaticity along the daylight locus in warmer (toward lower correlated color temperatures [CCTs]) or cooler directions, away from an adapting base light (CCT: 13,000 K, 6500 K, 4160 K, or 2000 K). All lights were generated by spectrally tunable overhead lamps as smoothest-possible metamers of the desired chromaticities. Mean detection thresholds (for 22 participants) for a fixed duration of 10 seconds ranged from 15 to 2 CIELUV ΔE units, depending significantly on base light CCT and with a significant interaction between CCT and direction of change. Cool changes become less noticeable for progressively warmer base lights and vice versa. For the two extreme base lights, sensitivity to changes toward neutral is significantly lower than for the opposite direction. The results suggest a “neutral bias” in illumination change discriminability, and that typical temporal changes in daylight chromaticity are likely to be below threshold detectability, at least where there are no concomitant overall illuminance changes. These factors may contribute to perceptual stability of natural scenes and color constancy.
Genetic background and PfKelch13 affect artemisinin susceptibility of PfCoronin mutants in Plasmodium falciparum

Malaria continues to impose a significant health burden in the continent of Africa with 213 million cases in 2018 alone, representing 93% of cases worldwide. Because of high transmission of malaria within the continent, the selection pressures to develop drug resistance in African parasites are distinct compared to the rest of the world. In light of the spread of resistance to artemisinin conferred by the C580Y mutation in the PfKelch13 propeller domain in Southeast Asia, and its independent emergence in South America, it is important to study genetic determinants of resistance in the African context using African parasites. Through in vitro evolution of Senegalese parasites, we had previously generated the artemisinin-resistant parasites Pikine_R and Thiès_R and established pfcoronin mutations to be sufficient to confer artemisinin resistance in the standard ring-stage survival assay (RSA). In the current study, we used genetic analysis of revertants to demonstrate pfcoronin to be the major driver of elevated RSA in the artemisinin-resistant parasites Pikine_R and Thiès_R evolved in vitro. We interrogated the role of a second gene PF3D7_1433800, which also had mutations in both the Pikine_R and Thiès_R selected lines, but found no evidence of a contribution to reduced susceptibility in the RSA survival assay. Nevertheless, our genetic analysis demonstrates that parasite genetic background is important in the level of pfcoronin mediated RSA survival, and therefore we cannot rule out a role for PF3D7_1433800 in other genetic backgrounds. Finally, we tested the potential synergy between the mutations of pfcoronin and pfkelch13 through the generation of single and double mutants in the Pikine genetic background and found that the contribution of pfcoronin to reduced susceptibility is masked by the presence of pfkelch13. This phenomenon was also observed in the 3D7 background, suggesting that pfcoronin may mediate its effects via the same pathway as pfkelch13. Investigating the biology of proteins containing the beta-propeller domain could further elucidate the different pathways that the parasite could use to attain resistance.
Tooth shell technique: A proof of concept with the use of autogenous dentin blocks graft.

BACKGROUND Autogenous bone block graft is considered the gold standard for lateral defects. Dentin has been identified to be a suitable autogenous bone graft material due to its structural and chemical similarities to the alveolar bone. METHODS This proof of concept study describes the clinical application of the tooth shell technique in 24 sites with 27 implants of 22 patients. A tooth shell was fixed laterally to the defect with microscrews. Distance between the shell and the residual bone was filled with particulate remnants of the tooth root. Implant was inserted simultaneously. Cone beam computed tomography were done after implant insertion (T1) and three months later (T2). Target parameters were biological complications and the resorption of bone graft. RESULTS Even though a graft exposure occurred in one case (4,5% on patient-level), all implants showed enough implant stability and were able to be loaded. At T2 the evaluation of the X-rays showed no case with hard tissue loss at the mesial or distal implant shoulder. All implants were completely osseointegrated. CONCLUSIONS The tooth shell technique showed promising results for the reconstruction of lateral alveolar crest defects. It may be considered to serve as an alternative material to avoid bone harvesting procedures.