bluuebunny/crossref_metadata_2025_split huggingface dataset:
The effect of different cutoff schemes in molecular simulations of proteins
Authors: Diem Matthias , Oostenbrink Chris 
Published: October 2020

AbstractMolecular simulations of nanoscale systems invariably involve assumptions and approximations to describe the electrostatic interactions, which are long‐ranged in nature. One approach is the use of cutoff schemes with a reaction‐field contribution to account for the medium outside the cutoff scheme. Recent reports show that macroscopic properties may depend on the exact choice of cutoff schemes in modern day simulations. In this work, a systematic analysis of the effects of different cutoff schemes was performed using a set of 52 proteins. We find no statistically significant differences between using a twin‐range or a single‐range cutoff scheme. Applying the cutoff based on charge groups or based on atomic positions, does lead to significant differences, which is traced to the cutoff noise for energies and forces. While group‐based cutoff schemes show increased cutoff noise in the potential energy, applying an atomistic cutoff leads to artificial structure in the solvent at the cutoff distance. Carefully setting the temperature control, or using an atomistic cutoff for the solute and a group‐based cutoff for the solvent significantly reduces the effects of the cutoff noise, without introducing structure in the solvent. This study aims to deepen the understanding of the implications different cutoffs have on molecular dynamics simulations.
Restrictions on parameters of partial difference sets in nonabelian groups
Authors: Swartz Eric , Tauscheck Gabrielle 
Published: October 2020

AbstractA partial difference set in a finite group satisfying and corresponds to an undirected strongly regular Cayley graph . While the case when is abelian has been thoroughly studied, there are comparatively few results when is nonabelian. In this paper, we provide restrictions on the parameters of a partial difference set that apply to both abelian and nonabelian groups and are especially effective in groups with a nontrivial center. In particular, these results apply to ‐groups, and we are able to rule out the existence of partial difference sets in many instances.
Clonal distribution of vancomycin‐resistant Enterococcus faecium in Turkey and the new singleton ST733
Authors: Erdem Fatma , Kayacan Cigdem , Oncul Oral , Karagoz Alper , Aktas Zerrin 
Published: October 2020

AbstractBackgroundThe aim of this study was to provide information about the spread and characteristics of the vancomycin‐resistant Enterococcus faecium isolates (VREfm) in Turkey.MethodsSeventy‐one nonduplicate consecutive isolates of VREfm were obtained from various clinical specimens of inpatients treated at university or training hospitals in seven regions of Turkey. Further characteristics included antibiotic susceptibility testing, pulsed‐field gel electrophoresis (PFGE) of SmaI‐digested genomic DNA, and multilocus sequence typing (MLST) of selected isolates. The presence of vancomycin resistance and virulence genes (esp and hyl) was investigated by polymerase chain reaction (PCR).ResultsAll VREfm isolates had MICs to vancomycin of ≥32 mg/L and contained the vanA gene. The presence of esp gene was identified in 64 and hyl in eight VREfm isolates. All VREfm showed the multiresistance phenotype, including ampicillin (99%), penicillin (99%), imipenem (99%), ciprofloxacin (87%), moxifloxacin (87%), erythromycin (97%), streptomycin (86%), gentamicin (82%), tetracycline (70%), and teicoplanin (99%). All were susceptible to tigecycline while quinupristin‐dalfopristin (97%) and linezolid (93%) were the most active other agents. Analysis of the PFGE profiles showed that 53 (74.6%) VREfm isolates shared a similar electrophoretic profile, designed as type 1, and were closely related (>85%). The sequence type was identified by MLST in 44 VRE isolates with unrelated or closely related PFGE patterns. MLST revealed that nosocomial spread of VREfm resulted from dissemination of lineage C1 E faecium clones. Sequence types ST78, ST203, and ST117 were the most frequently isolated. This is the first report of ST733 around the world.ConclusionsLineage C1 clones are disseminated among clinical VREfm isolates in seven different regions in Turkey. Regarding VREfm isolates, the worldwide epidemic strains are in circulation in Turkey.
Assessing aberrant salience in young community help‐seekers with early psychosis: The approved Italian version of the Aberrant Salience Inventory
Authors: Pelizza Lorenzo , Azzali Silvia , Garlassi Sara , Scazza Ilaria , Paterlini Federica , Chiri Luigi R. , Poletti Michele , Pupo Simona , Cicero David C. , Preti Antonio , Raballo Andrea 
Published: October 2020

AbstractObjectivesAberrant salience (AS) has a crucial role in the onset of psychosis. The Aberrant Salience Inventory (ASI) is the only self‐report instrument specifically developed for the assessment of AS. Aim of this study was to examine the reliability and the validity of the approved Italian version of the ASI in a clinical sample of young help‐seekers.MethodsThe ASI was completed by 204 individuals, aged 13–35 years. Reliability was assessed examining internal consistency and test‐retest reliability. Concordant validity was established with CAARMS (“Comprehensive Assessment of At‐Risk Mental States”).ResultsThe ASI showed high test‐retest reliability and excellent internal consistency. The ASI total score had significant positive correlations with CAARMS “Positive Symptoms” subscores.ConclusionsThe ASI showed satisfactory psychometric properties and seems to be a suitable instrument for early detection of psychosis in Italian mental health services.
The impact of afterschool program attendance on academic outcomes of middle school students
Authors: Budd Elizabeth L. , Nixon Carol T. , Hymel Alicia M. , Tanner‐Smith Emily E. 
Published: October 2020

AbstractThis evaluation examined the effects of afterschool programs—supported by an afterschool system intermediary organization (ASIO)—on middle school students' academic performance and examined how those effects varied by student characteristics and program engagement. In this longitudinal, quasi‐experimental matched comparison group evaluation, propensity score matching was used to create demographically balanced samples of ASIO‐supported afterschool program participants and nonparticipants. Students enrolled in the afterschool programs did not differ from non‐participants in growth over time on most academic outcomes. Students attending the afterschool programs showed less growth on certain state test scores compared to nonparticipants. Student demographic characteristics did not consistently influence participant outcomes. Among program participants only, students who were enrolled more than 1 year demonstrated a 7‐percentile‐point increase in state test scores per year of program engagement. There was no consistent evidence that ASIO‐supported afterschool program participation was associated with improved student academic outcomes. However, study results support increased emphasis on afterschool program retention, given that longer duration of participation in the afterschool programs was associated with more growth on multiple academic outcomes.
Solvent and catalyst‐free synthesis of imidazo[1,2‐a]pyridines by grindstone chemistry
Authors: Godugu Kumar , Nallagondu Chinna Gangi Reddy 
Published: October 2020

AbstractThe present work describes the solvent and catalyst‐free synthesis of imidazo[1,2‐a]pyridines in excellent to nearly quantitative yields from 2‐aminopyridines and a wide variety of ω‐bromomethylketones using a grindstone procedure at 25°C to 30°C for 3 to 5 minutes. The absolute structure of the compound, 2‐(3‐bromophenyl)‐7‐methylimidazo[1,2‐a]pyridine is determined by X‐ray crystallography. This green strategy has several noteworthy advantages such as wide spread substrate scope, short reaction times, water work up and the products do not require any chromatographic purification. Moreover, the method does not require any specialized equipment and is highly economical, environmentally benign and easy to carry out in any laboratory. Hence, the developed method meets the concept of “benign by design” and is greener alternative to the reported procedures for the synthesis of imidazo[1,2‐a]pyridines.
Suicidality Protective Factors Among Black College Students: Which Cultural and Personal Resources Matter?
Authors: Wang Mei‐Chuan , Wong Y. Joel , Nyutu Pius N. , Fu Chu‐Chun 
Published: October 2020

This study examined the influence of cultural resources (ethnic identity, Afrocentric worldview, and religiosity) on suicidal thoughts and behaviors among Black college students and the role of personal resources (ego resiliency and optimism) as mediators of this link. Data collected from 257 participants were analyzed. A bivariate correlational analysis showed that ethnic identity was significantly associated with lower levels of suicidality. In addition, ego resiliency mediated the relationships between Afrocentric worldview, ethnic identity, and religiosity and suicidality.Este estudio examinó la influencia que tienen los recursos culturales (identidad étnica, visión del mundo afrocéntrica y religiosidad) sobre los pensamientos y comportamientos suicidas entre estudiantes universitarios negros, así como el papel de los recursos personales (resiliencia del ego y optimismo) como mediadores de esta conexión. Se analizaron los resultados recogidos de 257 participantes. Un análisis correlacional bivariado mostró que la identidad étnica estaba asociada significativamente a niveles más bajos de tendencias suicidas. Además, la resiliencia del ego medió la relación entre la visión del mundo afrocéntrica, la identidad étnica y la religiosidad y las tendencias suicidas.
Investigation of drug resistance against protease, reverse transcriptase, and integrase inhibitors by next‐generation sequencing in HIV‐positive patients
Authors: Tekin Duygu , Gokengin Deniz , Onay Huseyin , Erensoy Selda , Sertoz Ruchan 
Published: October 2020

AbstractOur aim was to investigate the mutations in protease (PR), reverse transcriptase (RT), and integrase (IN) gene regions in human immunodeficiency virus (HIV) using a single amplicon via next‐generation sequencing (NGS). The study included plasma samples from 49 HIV‐1‐positive patients, which were referred for HIV‐1 drug resistance testing during 2017. A nested polymerase chain reaction (PCR) was performed after the RNA extraction and one‐step reverse transcription stages. The sequencing of the HIV genome in the PR, RT, and IN gene regions was carried out using MiSeq NGS technology. Sanger sequencing (SS) was used to analyze resistance mutations in the PR and RT gene regions using a ViroSeq HIV‐1 Genotyping System. PCR products were analyzed with an ABI3500 GeneticAnalyzer (Applied Biosystems). Resistance mutations detected with NGS at frequencies above 20% were identical to the SS results. Resistance to at least one antiretroviral (ARV) drug was 22.4% (11 of 49) with NGS and 10.2% (5 of 49) with SS. At least one low‐frequency resistance mutation was detected in 18.3% (9 of 49) of the samples. Low‐frequency resistance mutations resulted in virological failure in only one patient. The cost of the analyses was reduced by sample pooling and multiplex analysis using the MiSeq system. This is the first study in Turkey to use NGS technologies for the detection of resistance mutations in all three gene (PR, RT, IN) regions using a single amplicon. Our findings suggest that NGS is more sensitive and cost‐effective than the SS method.
Social support at work: An integrative review
Authors: Jolly Phillip M. , Kong Dejun Tony , Kim Kyoung Yong 
Published: October 2020

SummarySocial support can have a range of positive outcomes for both employees and organizations. Social support can lead to higher quality relationships, positive affective reactions, and increased individual performance and can buffer the negative effects of stressful demands. The power of social support has led to exponential growth in its investigation as a construct of interest in the workplace. However, this growth has come with several issues, which are the focus of this review. First, the literature is fragmented, with multiple conceptual frameworks employed to predict how social support may function in the workplace. Second, many studies are vague when defining social support, leading to diminished conceptual clarity. Third, there is no generally accepted measure of social support, and we describe problems with the structure and/or use of several commonly used measures. Finally, findings regarding the moderating effect of social support are decidedly mixed, calling into question why this might be so. On the basis of an extensive review of social support at work research, we highlight these issues, discuss how they can impede the advancement of understanding regarding social support in organizational settings, and propose an integrative framework to guide the field forward. Finally, we identify multiple areas for future investigation.
Symptoms of Posttraumatic Stress Disorder are Associated with Exaggerated Neural Response to Surprising Errors
Authors: Howlett Jonathon R. , Bomyea Jessica , Harlé Katia M. , Simmons Alan N. 
Published: October 2020

AbstractPosttraumatic stress disorder (PTSD) is characterized by exaggerated salience of previously innocuous cues and associated with hyperactivity of salience‐related brain regions. Recently, computational models have been deployed to operationalize salience more precisely regarding surprise‐driven learning, leading to findings that such learning is altered in anxiety‐related disorders. In the present study, a sample of 20 combat veterans completed a probabilistic learning task during fMRI scanning. We applied a computational model to generate a trial‐by‐trial surprise signal (i.e., unsigned prediction error or difference between the expected probability of an outcome and the actual observed outcome), which allowed us to examine the neural response to surprising events. We did not observe an association between PTSD symptoms and behavioral indices of learning in the task. Surprising errors were associated with increased activity in the left precuneus/inferior parietal lobule and right inferior parietal lobule, two parietal regions that are linked to salience processing. Additionally, PTSD symptom severity was positively associated with precuneus/inferior parietal lobule activation to surprising errors, r = .63, p = .004. Taken together, this pattern of results suggests that PTSD symptoms are specifically associated with an exaggerated response to surprising errors in salience‐related regions of the brain. This altered pattern of neural activity could represent a target for intervention to improve PTSD symptoms.
Non‐adherence to consensus guidelines on preoperative imaging in surgery for primary hyperparathyroidism
Authors: Noltes Milou E. , Brands Stephan , Dierckx Rudi A.J.O. , Jager Pieter L. , Kelder Wendy , Brouwers Adrienne H , Francken Anne Brecht , Kruijff Schelto 
Published: October 2020

AbstractObjectiveThe aim of this study was to determine the adherence to consensus guidelines on preoperative imaging of patients with primary hyperparathyroidism (pHPT) in real local practice.MethodsThis was a retrospective multicenter cohort study of 411 patients undergoing parathyroidectomy for pHPT from 2007 to 2017 in three referral centers.ResultsIn 286/411 patients (69%) the preoperative imaging workup adhered to guidelines (utilizing ultrasound and parathyroid scintigraphy). In patients in whom guidelines were followed 63% were discharged within one day versus 37% in whom guidelines were not followed (P < .0005). The use of a bimodality imaging workup, starting with ultrasound and parathyroid scintigraphy followed by imaging upscaling aiming for anatomical and functional concordance, was a predictor for the performance of a minimally invasive parathyroidectomy (OR 4.098, 95% CI 2.296‐7.315, P < .0005).ConclusionThe level of compliance to preoperative imaging guidelines is suboptimal in this population. Patients in whom adherence was achieved showed a shorter length of stay. More education of physicians is required regarding the appropriate preoperative imaging workup in pHPT.Level of evidence2b (individual cohort study).
Heterogeneous Features of Keloids Assessed by Laser Speckle Contrast Imaging: A Cross‐Sectional Study
Authors: Chen Cheng , Zhang Mingzi , Yu Nanze , Zhang Wenchao , Long Xiao , Wang Youbin , Wang Xiaojun 
Published: October 2020

Background and ObjectivesKeloids are described as benign dermal fibroproliferative lesions, and vascularization may play a significant role in their pathogenesis. In this study, laser speckle contrast imaging (LSCI) was used to assess perfusion within keloids and surrounding skin, and perfusion of keloids at different stages was compared.Study Design/Materials and MethodsA total of 59 patients with 110 untreated keloids on the anterior chest were enrolled in this study. Different keloid stages (progressive, stable, and regressive) were defined according to patients’ descriptions of whether keloids became larger, stable, or smaller during the previous year. Vancouver Scar Scale (VSS) was assessed by a plastic surgeon, and patient reports on pain and itching were documented. LSCI was used to evaluate blood perfusion of keloids (K), skin adjacent to keloids (A), and nonadjacent skin (N). The mean perfusion of these regions was determined, and ratios (K/N, A/N) were calculated.ResultsA heterogeneous perfusion map was observed among the keloid groups, as well as within each keloid. A positive correlation was found between keloid perfusion and VSS. There were 62 (56.4%) keloids in the progressive stage, 33 (30.0%) keloids in the stable stage, and 15 (13.6%) keloids in the regressive stage. The mean K/N ratios in the progressive, stable, and regressive stages were 2.3 ± 0.5, 1.8 ± 0.3, and 1.5 ± 0.5, respectively. The mean A/N ratios were 1.2 ± 0.4, 1.2 ± 0.2, and 1.0 ± 0.5, respectively. Within each keloid, significantly higher perfusion was noted in the keloid and adjacent skin compared with nonadjacent skin.ConclusionThese results indicate that LSCI is a promising technique for evaluating keloid blood perfusion and distinguishing heterogeneous keloids. Lasers Surg. Med. © 2020 Wiley Periodicals LLC
Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco‐Friendly Packaging Material
Authors: Fernandes Shannon Q. , Madhuranthakam Chandra Mouli R. 
Published: October 2020

AbstractA major issue concerned with using synthetic polymers as packaging materials is the difficulty in the disposal or reuse which in turn is leading to environmental pollution. Design of eco‐friendly alternative materials or modified polymers is being done to overcome or address this issue. In this article, a design is proposed of a new cellulose derivative which consists of cellulose layered with nonacosan‐10‐ol and nonacosane‐5,10‐diol molecules targeted toward achieving superior nonwettability while assuring both physical strength and reusability. An atomistic model of this new material (called as Adulose from now) that had 24 cellulose chains and 48 molecules of each of the other wax materials is used in this study. Molecular dynamic simulations are performed on this material using LAMMPS software at 0 atm and 300 K for an isothermal‐isobaric ensemble. The stress–strain behavior is studied by conducting deformation simulations while the contact angle simulations of this material are evaluated to confirm the nonwettability (or hydrophobicity). Preliminary simulations show that Adulose has very good mechanical properties like its ultimate stress value is almost similar to that of polyethylene and an average contact angle of over 150° is achieved from the simulations.
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds
Authors: Tinkov Oleg , Polishchuk Pavel , Matveieva Mariia , Grigorev Veniamin , Grigoreva Ludmila , Porozov Yuri 
Published: October 2020

AbstractInvestigation of the influence of molecular structure of different organic compounds on acute toxicity towards Fathead minnow, Daphnia magna, and Tetrahymena pyriformis has been carried out using 2D simplex representation of molecular structure and two modelling methods: Random Forest (RF) and Gradient Boosting Machine (GBM). Suitable QSAR (Quantitative Structure – Activity Relationships) models were obtained. The study was focused on QSAR models interpretation. The aim of the study was to develop a set of structural fragments that simultaneously consistently increase toxicity toward Fathead minnow, Daphnia magna, Tetrahymena pyriformis. The interpretation allowed to gain more details about known toxicophores and to propose new fragments. The results obtained made it possible to rank the contributions of molecular fragments to various types of toxicity to aquatic organisms. This information can be used for molecular optimization of chemicals. According to the results of structural interpretation, the most significant common mechanisms of the toxic effect of organic compounds on Fathead minnow, Daphnia magna and Tetrahymena pyriformis are reactions of nucleophilic substitution and inhibition of oxidative phosphorylation in mitochondria. In addition acetylcholinesterase and voltage‐gated ion channel of Fathead minnow and Daphnia magna are important targets for toxicants. The on‐line version of the OCHEM expert system (https://ochem.eu) were used for a comparative QSAR investigation. The proposed QSAR models comply with the OECD principles and can be used to reliably predict acute toxicity of organic compounds towards Fathead minnow, Daphnia magna and Tetrahymena pyriformis with allowance for applicability domain estimation.
The Association of Grip Strength, Body Mass Index, and Lung Function in Youth with Cystic Fibrosis
Authors: Bouma Sandra F. , Iwanicki Courtney , McCaffery Harlan , Nasr Samya Z. 
Published: October 2020

AbstractCompared with body mass index (BMI), lean body mass and fat‐free mass are strongly associated with lung function in children and adolescents with cystic fibrosis (CF). Methods of measuring body composition in youth with CF are often unreliable, expensive, or not clinically feasible. Grip strength (GS), a measure of muscle function, is used as a surrogate for muscle mass and is an indicator of nutrition status. This quality improvement project explored the feasibility of measuring GS in medically stable youth with CF, aged 6–21 years. A total 361 GS measurements were performed by using a digital hand dynamometer in youth from a single CF center. Using reference tables that were created for this project by merging data from the 2011–2012 and 2013–2014 National Health and Nutrition Examination Surveys, youth with CF were found to be weaker than age‐ and gender‐matched peers, even when controlled for differences in size. A positive association (P < .001) was found between GS percentile and lung function, as measured by forced expiratory volume in 1 second percent predicted (FEV1pp). Statistical analysis revealed that both BMI percentile and absolute GS (AGS) percentile were positively associated with FEV1pp and with each other, primarily at the lower levels of BMI percentile (<50%) and AGS percentile (<50%). GS may provide a reliable, less expensive, and clinically feasible alternative to body composition measurements in monitoring nutrition status in youth with CF, especially in youth whose BMI is in the <50th percentile.