bluuebunny/crossref_metadata_2025_split huggingface dataset:
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge
Authors: Serillon Dylan , Bo Carles , Barril Xavier 
Published: January 2021

AbstractThe design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host–guest complex would be a great aid in the design of new host systems, or to identify new guest molecules for a given host. We aim to build such a platform and have used the SAMPL7 challenge to test several methods and design a specific computational pipeline. Predictions will be based on machine learning (when previous knowledge is available) or a physics-based method (otherwise). The formerly delivered predictions with an RMSE of 1.67 kcal/mol but will require further work to identify when a specific system is outside of the scope of the model. The latter is combines the semiempirical GFN2B functional, with docking, molecular mechanics, and molecular dynamics. Correct predictions (RMSE of 1.45 kcal/mol) are contingent on the identification of the correct binding mode, which can be very challenging for host–guest systems with a large number of degrees of freedom. Participation in the blind SAMPL7 challenge provided fundamental direction to the project. More advanced versions of the pipeline will be tested against future SAMPL challenges.
Human cardiomyocyte-derived exosomes induce cardiac gene expressions in mesenchymal stromal cells within 3D hyaluronic acid hydrogels and in dose-dependent manner
Authors: Derkus Burak 
Published: January 2021

AbstractAccomplishing a reliable lineage-specific differentiation of stem cells is vital in tissue engineering applications, however, this need remained unmet. Extracellular nanovesicles (particularly exosomes) have previously been shown to have this potential owing to their rich biochemical content including proteins, nucleic acids and metabolites. In this work, the potential of human cardiomyocytes-derived exosomes to induce in vitro cardiac gene expressions in human mesenchymal stem cells (hMSCs) was evaluated. Cardiac exosomes (CExo) were integrated with hyaluronic acid (HA) hydrogel, which was functionalized with tyramine (HA-Tyr) to enable the development of 3D (three dimensional), robust and bioactive hybrid cell culture construct through oxidative coupling. In HA-Tyr/CExo 3D hybrid hydrogels, hMSCs exhibited good viability and proliferation behaviours. Real time quantitative polymerase chain reaction (RT-qPCR) results demonstrated that cells incubated within HA-Tyr/CExo expressed early cardiac progenitor cell markers (GATA4, Nkx2.5 and Tbx5), but not cTnT, which is expressed in the late stages of cardiac differentiation and development. The expressions of cardiac genes were remarkably increased with increasing CExo concentration, signifying a dose-dependent induction of hMSCs. This report, to some extent, explains the potential of tissue-specific exosomes to induce lineage-specific differentiation. However, the strategy requires further mechanistic explanations so that it can be utilized in translational medicine.
A Posteriori Subcell Finite Volume Limiter for General $$P_NP_M$$ Schemes: Applications from Gasdynamics to Relativistic Magnetohydrodynamics
Authors: Gaburro Elena , Dumbser Michael 
Published: January 2021

AbstractIn this work, we consider the general family of the so called ADER$$P_NP_M$$PNPMschemes for the numerical solution of hyperbolic partial differential equations witharbitraryhigh order of accuracy in space and time. The family of one-step$$P_NP_M$$PNPMschemes was introduced in Dumbser (J Comput Phys 227:8209–8253, 2008) and represents a unified framework for classical high order Finite Volume (FV) schemes ($$N=0$$N=0), the usual Discontinuous Galerkin (DG) methods ($$N=M$$N=M), as well as a new class of intermediate hybrid schemes for which a reconstruction operator of degreeMis applied over piecewise polynomial data of degreeNwith$$M>N$$M>N. In all cases with$$M \ge N > 0 $$M≥N>0the$$P_NP_M$$PNPMschemes arelinearin the sense of Godunov (Math. USSR Sbornik 47:271–306, 1959), thus when considering phenomena characterized by discontinuities, spurious oscillations may appear and even destroy the simulation. Therefore, in this paper we present a new simple, robust and accurate a posteriori subcell finite volume limiting strategy that is valid for the entire class of$$P_NP_M$$PNPMschemes. The subcell FV limiter is activated only where it is needed, i.e. in the neighborhood of shocks or other discontinuities, and is able to maintain the resolution of the underlying high order$$P_NP_M$$PNPMschemes, due to the use of a rather fine subgrid of$$2N+1$$2N+1subcells per space dimension. The paper contains a wide set of test cases for different hyperbolic PDE systems, solved on adaptive Cartesian meshes that show the capabilities of the proposed method both on smooth and discontinuous problems, as well as the broad range of its applicability. The tests range from compressible gasdynamics over classical MHD to relativistic magnetohydrodynamics.
Combining parenthood and work: transmission channels and heterogeneous returns to early public childcare
Authors: Schuss Eric , Azaouagh Mohammed 
Published: January 2021

AbstractWe exploit local and temporal variation in the availability of public childcare for children under the age of three that induces exogenous variation in childcare attendance. We find a weak, positive average treatment effect (ATE) on maternal labor supply. The estimation of the average treatment effect is interesting – however, possibly masking important effect heterogeneity. Examining selection behavior and estimating marginal treatment effects along the distribution of observables and unobservables that drive individual treatment decisions reveal transmission channels and uncover substantial heterogeneity in marginal returns from public childcare reforms. By estimating marginal returns, we detect reverse selection on gains at the intensive margin, whereas a substantial share (40 percent) of mothers with median desire to public childcare react with increased probability to work full time. Thus, if the supply of public childcare is expanded from a modest to a more generous level of coverage, those with average resistance towards early public childcare do gain. At the extensive margin, positive selection on gains is found; however, only a small fraction of mothers with the lowest distaste for early public childcare shift from non-employment to part-time jobs.
Ought-contextualism and reasoning
Authors: Bradley Darren 
Published: January 2021

AbstractWhat does logic tells us how about we ought to reason? If P entails Q, and I believe P, should I believe Q? I will argue that we should embed the issue in an independently motivated contextualist semantics for ‘ought’, with parameters for a standard and set of propositions. With the contextualist machinery in hand, we can defend a strong principle expressing how agents ought to reason while accommodating conflicting intuitions. I then show how our judgments about blame and guidance can be handled by this machinery.
Impact of Training and Municipal Support on Primary Health Care–Based Measurement of Alcohol Consumption in Three Latin American Countries: 5-Month Outcome Results of the Quasi-experimental Randomized SCALA Trial
Authors: Anderson Peter , Manthey Jakob , Llopis Eva Jané , Rey Guillermina Natera , Bustamante Ines V. , Piazza Marina , Aguilar Perla Sonia Medina , Mejía-Trujillo Juliana , Pérez-Gómez Augusto , Rowlands Gill , Lopez-Pelayo Hugo , Mercken Liesbeth , Kokole Dasa , O’Donnell Amy , Solovei Adriana , Kaner Eileen , Schulte Bernd , de Vries Hein , Schmidt Christiane , Gual Antoni , Rehm Jürgen 
Published: January 2021

Abstract
Purpose
We aimed to test the effects of providing municipal support and training to primary health care providers compared to both training alone and to care as usual on the proportion of adult patients having their alcohol consumption measured.

Methods
We undertook a quasi-experimental study reporting on a 5-month implementation period in 58 primary health care centres from municipal areas within Bogotá (Colombia), Mexico City (Mexico), and Lima (Peru). Within the municipal areas, units were randomized to four arms: (1) care as usual (control); (2) training alone; (3) training and municipal support, designed specifically for the study, using a less intensive clinical and training package; and (4) training and municipal support, designed specifically for the study, using a more intense clinical and training package. The primary outcome was the cumulative proportion of consulting adult patients out of the population registered within the centre whose alcohol consumption was measured (coverage).

Results
The combination of municipal support and training did not result in higher coverage than training alone (incidence rate ratio (IRR) = 1.0, 95% CI = 0.6 to 0.8). Training alone resulted in higher coverage than no training (IRR = 9.8, 95% CI = 4.1 to 24.7). Coverage did not differ by intensity of the clinical and training package (coefficient = 0.8, 95% CI 0.4 to 1.5).

Conclusions
Training of providers is key to increasing coverage of alcohol measurement amongst primary health care patients. Although municipal support provided no added value, it is too early to conclude this finding, since full implementation was shortened due to COVID-19 restrictions.

Trial Registration
Clinical Trials.gov ID: NCT03524599; Registered 15 May 2018; https://clinicaltrials.gov/ct2/show/NCT03524599
Executive functional deficits during electrical stimulation of the right frontal aslant tract
Authors: Rutten Geert-Jan M. , Landers Maud J. F. , De Baene Wouter , Meijerink Tessa , van der Hek Stephanie , Verheul Jeroen H. B. 
Published: January 2021

AbstractDirect electrical stimulation mapping was used to map executive functions during awake surgery of a patient with a right frontal low-grade glioma. We specifically targeted the frontal aslant tract, as this pathway had been infiltrated by the tumor. The right frontal aslant tract has been implicated in executive functions in the neuroscientific literature, but is yet of unknown relevance for clinical practice. Guided by tractography, electrical stimulation of the frontal aslant tract disrupted working memory and inhibitory functions. In this report we illustrate the dilemmas that neurosurgeons face when balancing maximal tumor resection against optimal cognitive performance. In particular, we emphasize that intraoperative tasks that target cognitive functions should be carefully introduced in clinical practice to prevent clinically irrelevant responses and too early termination of the resection.
Bioavailability of microcystin-LR in two different soil types to the legume Alfalfa Medicago sativa L.
Authors: Esterhuizen M. , Schmitner N. , Pflugmacher S. 
Published: January 2021

AbstractThe adverse effects of exposure to microcystins in terrestrial crops have been well documented. However, the retention and bioavailability of microcystin-LR, one of the most prevalent cyanotoxins, from soil to plants, is poorly understood. In the present study, the amount of free microcystin-LR from two soil types, a silty sand and clayey loam, with exposure to three toxin concentrations and time was investigated. Using the two soil types, the effects on Medicago sativa (Alfalfa) growth after microcystin-LR exposure via irrigation with spiked water and pre-spiked soil was investigated and the amount of microcystin-LR taken up by the plant quantified. After 3 weeks of growth, the amount of free microcystin-LR remaining in the two soil types with each treatment was quantified. The results indicated that in clayey loam more microcystin-LR is bound to the soil. However, the growth of Alfalfa was only affected in the clayey loam with microcystin/LR exposure via irrigation. Nevertheless, microcystin-LR was detected in Alfalfa grown in both soil types exposed by both irrigation and via pre-spiked soil. Interestingly, more microcystin-LR remained in the silty sand after 3 weeks; yet, more microcystin-LR was taken up by the Alfalfa grown in the silty sand, with a larger concentration in the roots compared to the shoots. The results indicate that the soil type substantially influences the bioavailability and uptake of microcystin-LR and present some insight into the ecological risk posed by microcystin-LR.
Sharing the Power of White Privilege to Catalyze Positive Change in Academic Medicine
Authors: Rodríguez José E. , Tumin Dmitry , Campbell Kendall M. 
Published: January 2021

AbstractWhite privilege can be often overlooked and poorly understood in academic medicine, by those who wield it, and by those who suffer from its deleterious effects. Dr. Peggy McIntosh, a leader in research on equity and diversity in education, described white privilege as a set of unearned benefits that white people have based on being born white in a culture that favors the white race. White people have privilege because it was given to them by other white people, and it was taken by claiming superiority over people of color, starting before the European colonizations of Africa, Asia, and the Americas, and continuing through the present day. Many white people come from impoverished communities, suffer from socioeconomic disadvantage, and struggle with unemployment. They may also suffer from inadequate housing and limited education. Because they are white, they still benefit from privilege and positive stereotypes associated with light skin color. As our nation reckons with the murders of unarmed Black people by police, recognizing that many white people have been allies and agents of change forBlack and other minority people, discussing how the power of white privilege can be shared is needed. The authors discuss the power of white privilege and how that power can be shared to promote change in academic medicine.
Simplifying security: how to navigate the integration challenge
Authors: Lloyd Mike 
Published: January 2021

We deploy a lot of security technology, but breaches continue. Either we’re bad at this or the game is stacked against us. It turns out it's the latter – there are structural reasons why security remains so elusive. We’re short staffed, up against a heavily automated group of adversaries, and our IT infrastructure is fragmenting. Mike Lloyd at RedSeal suggests that we need to find a better way to target investments in security to where they are most needed, and then integrate a single view of our ever-widening attack surface. When it comes to cyber security, the home team is losing. We spend a lot of money and deploy a lot of technology, but failures and breaches continue. It seems that either we’re pretty bad at this, or the game must be stacked against us.
Better Kept in the Dark? Portfolio Disclosure and Agency Problems in Mutual Funds
Authors: Dyakov Teodor , Harford Jarrad , Qiu Buhui 
Published: January 2021

AbstractWe study the agency implications of increased disclosure using a regulatory change in the mutual fund industry as an experimental setting. This quasi-natural experiment mandated more frequent portfolio disclosure, which we show imposes managerial skill-reassessment risks from investors on funds with high relative performance volatility. In turn, this risk translates into greater agency costs to investors. We show that high-volatility funds, relative to low-volatility funds, responded to the increased skill-reassessment risk after regulation with an increase in management fees and a decrease in risk taking. These actions get transmitted to fund investors in the form of inferior net performance.
Modelling operative and routine learning curves in manoeuvres in locks and in transit in the expanded Panama Canal
Authors: Carral Luis , Tarrío-Saavedra Javier , Sáenz Adán Vega , Bogle Johnny , Alemán Gabriel , Naya Salvador 
Published: January 2021

AbstractPiloting in the Panama Canal is exceptional as, due to its importance, the functions of the captains of vessels are taken over by pilots. Hence, prior to inauguration of the expanded canal, a limited number of pilots experienced on the existing canal were certified for the transit of Neopanamax vessels by means of planned and innovative individual learning. After this organisational training through operative training, with the implementation of the expanded canal in June 2016, the routine training started. Hence the learning curve in the performance of these manoeuvres will represent the growing skill acquired by both the pilots and the organisation. Given that the learning effect is measurable, this paper has the dual objective of determining two curve models: the organisation operative learning curve model and the routine learning curve model for pilots performing transit manoeuvres in the expanded Panama Canal waterways and the Cocolí and Agua Clara locks. Manoeuvre times in locks and transit in the whole of the canal were followed up continuously in the first 42 months of operation.
Status of endemic reed-warblers of the Mariana Islands, with emphasis on conservation strategies for the endangered Nightingale Reed-warbler
Authors: MARSHALL ANN P. , AMIDON FRED A. , CAMP RICHARD J. , GORRESEN P. MARCOS , RADLEY PAUL M. 
Published: January 2021

SummaryInsular species, particularly birds, experience high levels of speciation and endemism. Similarly, island birds experience extreme levels of extinction. Based on a 2012 taxonomic assessment, historically there were four reed-warbler species in the Mariana Islands, the Guam Reed-warblerAcrocephalus luscinia(Guam), the Nightingale Reed-warblerAcrocephalus hiwae(Saipan and Alamagan), the Aguijuan Reed-warblerA. nijoi(Aguiguan or Aguijuan), and the Pagan Reed-warblerA. yamashinae(Pagan). Between 2008 and 2010 we surveyed for three of these species on Alamagan, Aguiguan, and Pagan. Our results indicate that reed-warblers are extinct on Aguiguan, likely extinct on Pagan, and only the Nightingale Reed-warbler on Alamagan and Saipan remains. We estimated the global population at between 1,019 and 6,356 birds (95% CI; mean estimate 3,688), which has declined by more than 1,000 birds since the first quantitative surveys were conducted in 1982, i.e. a 24% decline in 28 years. Campet al. (2009) describe the status of the Nightingale Reed-warbler on Saipan, which has also declined. We estimated the Alamagan population to be between 428 and 1,762 birds in 2010 (mean estimate 946). Thus, the Alamagan population is ~25 % of the global population, and it has declined slightly since 2000. This decline was not significant but is concerning, especially given a similar decline on Saipan. Restoration and protection of tall-stature native and secondary forest could benefit the Alamagan population, as would similar conservation on Saipan that includes wetland habitat. After suitable restoration of forest and wetland habitats on Aguiguan, Guam and Pagan, individuals from Alamagan and Saipan could serve as founder populations. Careful consideration of the extent and habitat preference of individuals translocated to Tinian, where an unknown reed-warbler species previously occurred, is warranted.
“My Teachers Rode with Jesse James,” or Teaching Is Hard: A Political Scientist's Reflections on Good Teaching
Authors: Genovese Michael A. 
Published: January 2021

ABSTRACTThis article examines the chief characteristics that make for good or great teaching. A combination of professional, disciplinary, and key interpersonal factors is required to advance from good to great. The alchemic process of learning—especially “how” we learn—also is explored.
Brief, Performance-Based Cognitive Screening in Youth Aged 12–25: A Systematic Review
Authors: Bryce Shayden D. , Bowden Stephen C. , Wood Stephen J. , Allott Kelly 
Published: January 2021

AbstractObjective:Cognitive screening is an efficient method of detecting cognitive impairment in adults and may signal need for comprehensive assessment. Cognitive screening is not, however, routinely used in youth aged 12–25, limiting clinical recommendations. The aims of this review were to describe performance-based cognitive screening tools used in people aged 12–25 and the contexts of use, review screening accuracy in detecting cognitive impairment relative to an objective reference standard, and evaluate the risk of bias of included studies.Method:Electronic databases (Scopus, Medline, PsychINFO, and ERIC) were searched for relevant studies according to pre-determined criteria. Risk of bias was rated using the Quality Assessment of Diagnostic Accuracy Studies-2. Dual screening, extraction, and quality ratings occurred at each review phase.Results:Twenty studies met the review inclusion criteria. A diverse range of screening tools (length, format) were used in youth aged 12–25 with or without health conditions. Six studies investigating cognitive screening were conducted as primary accuracy studies and reported some relevant psychometric parameters (e.g., sensitivity and specificity). Fourteen studies presented correlational data to investigate the cognitive measure utility. Studies generally presented limited data on classification accuracy, which impacted full screening tool appraisal. Risk of bias was high (or unclear) in most studies with poor adherence to the Standards for Reporting Diagnostic Accuracy Studies (STARD) criteria.Conclusions:Few, high quality studies have investigated the utility of cognitive screening in youth aged 12–25, with no screening measure emerging as superior at detecting cognitive impairment in this age group.
Time‐Domain Modeling of Three‐Dimensional Earth's and Planetary Electromagnetic Induction Effect in Ground and Satellite Observations
Authors: Grayver Alexander V. , Kuvshinov Alexey , Werthmüller Dieter 
Published: January 2021

AbstractElectric currents induced in conductive planetary interiors by time‐varying magnetospheric and ionospheric current systems have a significant effect on electromagnetic (EM) field observations. Complete characterization of EM induction effects is difficult owing to nonlinear interactions between the three‐dimensional electrical structure of a planet and spatial complexity of inducing current systems. We present, a general framework for time‐domain modeling of three‐dimensional EM induction effects in heterogeneous conducting planets. Our approach does not assume that the magnetic field is potential, allows for an arbitrary distribution of electrical conductivity within a planet, and can deal with spatially complex time‐varying current systems. The method is applicable to both data measured at stationary observation sites and satellite platforms, and enables the calculation of three‐dimensional EM induction effects in near real‐time settings.