bluuebunny/crossref_metadata_2025_split huggingface dataset:
Using molecular dynamics simulations to prioritize and understand AI-generated cell penetrating peptides
Authors: Tran Duy Phuoc , Tada Seiichi , Yumoto Akiko , Kitao Akio , Ito Yoshihiro , Uzawa Takanori , Tsuda Koji 
Published: May 2021

AbstractCell-penetrating peptides have important therapeutic applications in drug delivery, but the variety of known cell-penetrating peptides is still limited. With a promise to accelerate peptide development, artificial intelligence (AI) techniques including deep generative models are currently in spotlight. Scientists, however, are often overwhelmed by an excessive number of unannotated sequences generated by AI and find it difficult to obtain insights to prioritize them for experimental validation. To avoid this pitfall, we leverage molecular dynamics (MD) simulations to obtain mechanistic information to prioritize and understand AI-generated peptides. A mechanistic score of permeability is computed from five steered MD simulations starting from different initial structures predicted by homology modelling. To compensate for variability of predicted structures, the score is computed with sample variance penalization so that a peptide with consistent behaviour is highly evaluated. Our computational pipeline involving deep learning, homology modelling, MD simulations and synthesizability assessment generated 24 novel peptide sequences. The top-scoring peptide showed a consistent pattern of conformational change in all simulations regardless of initial structures. As a result of wet-lab-experiments, our peptide showed better permeability and weaker toxicity in comparison to a clinically used peptide, TAT. Our result demonstrates how MD simulations can support de novo peptide design by providing mechanistic information supplementing statistical inference.
Real-time observation of a correlation-driven sub 3 fs charge migration in ionised adenine
Authors: Månsson Erik P. , Latini Simone , Covito Fabio , Wanie Vincent , Galli Mara , Perfetto Enrico , Stefanucci Gianluca , Hübener Hannes , De Giovannini Umberto , Castrovilli Mattea C. , Trabattoni Andrea , Frassetto Fabio , Poletto Luca , Greenwood Jason B. , Légaré François , Nisoli Mauro , Rubio Angel , Calegari Francesca 
Published: May 2021

AbstractSudden ionisation of a relatively large molecule can initiate a correlation-driven process dubbed charge migration, where the electron density distribution is expected to rapidly move along the molecular backbone. Capturing this few-femtosecond or attosecond charge redistribution would represent the real-time observation of electron correlation in a molecule with the enticing prospect of following the energy flow from a single excited electron to the other coupled electrons in the system. Here, we report a time-resolved study of the correlation-driven charge migration process occurring in the nucleic-acid base adenine after ionisation with a 15–35 eV attosecond pulse. We find that the production of intact doubly charged adenine – via a shortly-delayed laser-induced second ionisation event – represents the signature of a charge inflation mechanism resulting from many-body excitation. This conclusion is supported by first-principles time-dependent simulations. These findings may contribute to the control of molecular reactivity at the electronic, few-femtosecond time scale.
Polymeric waste valorization at a crossroads: ten ways to bridge the research on model and complex/real feedstock
Authors: Hita Idoia , Sarathy S. Mani , Castaño Pedro 
Published: May 2021

The valorization of polymeric wastes via depolymerization and simultaneous or subsequent catalytic treatment has gained enormous momentum. The goal of this paper is to do a virtuous circle between the subfields of model and real feedstock.
Heteroleptic Cu(ii) saccharin complexes: intriguing coordination modes and properties
Authors: Mazzone Gloria , Sicilia Emilia , Szerb Elisabeta I. , La Deda Massimo , Ricciardi Loredana , Furia Emilia , Mendiguchia Barbara Sanz , Scarpelli Francesca , Crispini Alessandra , Aiello Iolinda 
Published: May 2021

A new Cu(ii) O,S-coordinated saccharinate complex is reported, showing crystallochromism and NIR emission in the solid state, in silico ligand exchange reactions with N/S-donor ligands in the presence of model molecules mimicking biological targets.
Change the Things You Can: Modifiable Parent Characteristics Predict High-Quality Early Language Interaction Within Socioeconomic Status
Authors: Alper Rebecca M. , Beiting Molly , Luo Rufan , Jaen Julia , Peel Michaela , Levi Omer , Robinson Caitanne , Hirsh-Pasek Kathy 
Published: May 2021

PurposeUnderstanding variability sources in early language interaction is critical to identifying children whose development is at risk and designing interventions. Variability across socioeconomic status (SES) groups has been extensively explored. However, SES is a limited individual clinical indicator. For example, it is not generally directly modifiable. The purpose of this study was to examine if child language ability, input quantity and quality, and dyadic interaction were associated with modifiable caregiver characteristics—self-efficacy and developmental knowledge.MethodWe conducted secondary analyses using the baseline data (n= 41 dyads enrolled,n= 30 analyzed) from a longitudinal study. Mothers and children (1;0–2;3 [years;months]) in low-income households completed demographic questionnaires, self-efficacy and developmental knowledge measures, child language assessments, and interaction samples. We used linear regression models to examine the relationship between self-efficacy, developmental knowledge, and outcomes.ResultsChild receptive and expressive language scores were significantly associated with mothers' self-efficacy, knowledge, and Efficacy × Knowledge interaction. Specifically, maternal self-efficacy was positively associated with child language only in the context of high developmental knowledge. Neither self-efficacy nor developmental knowledge was significantly associated with the number of total or different words mothers produced. However, self-efficacy was significantly and positively associated with the rate of child-initiated conversational turns per minute, controlling for the number of child utterances. Mothers with higher self-efficacy responded more readily to their children than those with lower self-efficacy.ConclusionsChild language ability and interaction quality vary based on modifiable parent characteristics. Modifiable individual characteristics should be considered in early language interaction within and across SES groups.
A data‐driven chassis coordination control strategy
Authors: Tian Entong , Guan Jifu , Sun Chuanyao , Gu Liuheng , Zhang Yifei 
Published: May 2021

AbstractCollaborative control strategy based on different driving conditions is a challenge for chassis systems with various electronic control units. This paper proposes a chassis cooperative control strategy based on vehicle inertial sensor data. Its novelty lies in the fact that it greatly simplifies the judgment logic while classifying various driving behaviours, and further reduces the possibility of bad control operation caused by misjudgement of driving state through heuristic decision logic. The clustering algorithm based on triaxial acceleration and angular velocity data was used to identify the driving behaviour of the vehicle, and the complex driving conditions were simplified into a single driving condition. The multi‐axis weighted fusion method is used to extend the data and improve the generalization performance of the data. In order to improve the stability of steering control, S‐type function is used to allocate the weights of AFS and DYC. The proposed control strategy is tested in the CarSim/Simulink co‐simulation environment, and the simulation results of two key driving scenarios (double lane change and emergency braking) show that the proposed control strategy can effectively improve the vehicle handling and safety.
Methods and technologies of seismic strengthening of buildings with brick walls
Authors: Kondratiev Vladimir , Yusupov Hamza , Egorova Vera , Kurtametov Said 
Published: May 2021

Methods and instructions on the production technologies for the restoration and reinforcement of buildings with walls made of fired bricks, which have received various damages as a result of earthquakes, physical wear, and also have inconsistencies in space-planning and design solutions with the requirements of current regulatory documents, are given.
The most typical types of damage to elements and structures of buildings as a result of earthquakes were identified and classified according to the results of analyzes of their consequences, in which the authors were directly involved (by the nature of their scientific and practical activities), as well as according to the analytical review of the relevant sources.
The identification and compilation of classifications of the most common facts of inconsistency of space-planning and structural solutions with the requirements of the current design standards was carried out on the basis of the results of field inspections of the technical condition of numerous objects, the experience of which was accumulated by the authors over the past several years.
Based on the results obtained, methods and technologies for seismic amplification of elements and structures of buildings have been developed, reflecting their features, composition and sequence of operations for the production of work, also based on the authors’ many years of experience in the implementation of similar developments, acquired during the implementation of a number of state scientific and technical programs, innovative projects and contractual work.
For each of the considered cases and reinforcement options, the corresponding standards have been developed in relation to the labor intensity and cost of performing work, the recommended composition of the links and the corresponding standard set.
Stationsäquivalente Behandlung – Wie geht das? Umsetzungsstrategien aus acht psychiatrischen Fachkliniken und -abteilungen in Deutschland
Authors: Gottlob Melanie , Holzke Martin , Raschmann Svenja , Bechdolf Andreas , Borbé Raoul , Brieger Peter , Driessen Martin , Horter Hannes , Weinmann Stefan , Längle Gerhard 
Published: May 2021

ZusammenfassungSeit 2018 kann in Deutschland aufsuchende stationsäquivalente Behandlung (StäB) durchgeführt werden. Acht Kliniken der ersten Stunde legen erste Zahlen zu 658 in StäB behandelten Patienten vor. Allgemeine Kennzahlen werden vergleichend, die Details zu Organisationsstruktur, Kooperation, Behandlungsablauf sowie Mitarbeitenden- und Patientenbewertung differenziert nach Standort dargestellt.Die Ergebnisse zeigen eine hohe Heterogenität der Strukturen und Abläufe bei einer insgesamt sehr positiven Bewertung durch alle Beteiligten. Für gesicherte Schlussfolgerungen reicht die bisherige Datenlage noch nicht aus. Wichtige Hinweise für die weitere Forschung sind aber ableitbar. Entsprechende wissenschaftliche Fragestellungen werden in die AKtiV-Studie des Innovationsfonds eingebracht.
Soziodemografische und störungsbezogene Determinanten zur Inanspruchnahme von ärztlicher oder psychologischer Hilfe bei depressiven Episoden in einem strukturschwachen Flächenland – die besondere Rolle des Lebensalters
Authors: von Eitzen Linnéa , Valerius Karsten , van den Berg Neeltje , Völzke Henry , Grabe Hans J. , Schomerus Georg , Speerforck Sven 
Published: May 2021

Zusammenfassung
Ziel der Studie Untersuchung soziodemografischer und störungsbezogener Determinanten zur Inanspruchnahme ärztlicher oder psychologischer Hilfe bei Depressionen im Lebensverlauf.
Methodik In der bevölkerungsbasierten SHIP-Trend-1-Erhebung (2016–2019) wurden N = 490 Personen mit Lebenszeitdiagnosen depressiver Episoden und die Inanspruchnahme professioneller Hilfe erfasst. Geschlecht, sozioökonomischer Status und störungsbezogene Variablen wurden in altersstratifizierten logistischen Regressionsmodellen als Prädiktoren berücksichtigt.
Ergebnisse Männer und Personen im höheren Lebensalter berichteten weniger Inanspruchnahme von Hilfe als Frauen und jüngere Menschen. In unterer und mittlerer Altersgruppe war die Inanspruchnahme mit Störungsschwere assoziiert, in der oberen mit körperlichen Ursachen.
Schlussfolgerung Die Inanspruchnahme professioneller Hilfe war in den verschiedenen Altersgruppen mit unterschiedlichen Prädiktoren assoziiert. Latente Variablen wie altersgruppenspezifische Erfahrungen, Werte und Lebensstile könnten diese Unterschiede erklären.
COVID-19 und psychisches Befinden im zweiten Lockdown – Fortsetzung einer Verlaufsuntersuchung
Authors: Mergel Eduard , Schützwohl Matthias 
Published: May 2021

Zusammenfassung
Ziel der Studie Untersuchung zu den Auswirkungen der Corona-Pandemie auf Partizipation, Inklusionserleben und psychisches Befinden bei Personen, die sich mit Blick auf das Vorliegen einer akuten oder chronischen psychischen Störung unterschiedlichen Gruppen zuordnen lassen.
Methodik Follow-up-Erhebung mit Prätest vor Beginn der Corona-Pandemie und 2 Nacherhebungen während bestehender Ausgangsbeschränkungen im April 2020 sowie im November 2020 mittels Fragebogen zur Erfassung von Partizipation und sozialer Inklusion (F-INK) und Brief Symptom Inventory (BSI-18) zur Erfassung subjektiv erlebter psychischer Belastung (n = 112).
Ergebnisse In keiner der untersuchten Gruppen fand sich ein Hinweis dafür, dass es in den ersten 4 Wochen der im November 2020 geltenden Ausgangsbeschränkungen im Vergleich zu den Vorerhebungen zu negativen psychischen Folgen kam.
Schlussfolgerung Das Ergebnis reiht sich in die Studien ein, die fanden, dass die Bevölkerung in den ersten Monaten der Pandemie im Durchschnitt resilient war.
Safety of Cranberry: Evaluation of Evidence of Kidney Stone Formation and Botanical Drug-Interactions
Authors: Madden Emily , McLachlan Caleb , Oketch-Rabah Hellen , Calderón Angela I. 
Published: May 2021

AbstractCranberry is a popular ingredient in dietary supplements in the U. S. and is commonly used for preventing urinary tract infections. Because of its popularity in dietary supplements, the U. S. Pharmacopeial Convention has developed quality standards for cranberry ingredients. The purpose of this review was to determine if there are safety issues that should preclude the admission of cranberry ingredients from the development of U. S. Pharmacopeial Convention quality standards. Based on the totality of the data, the U. S. Pharmacopeial Convention concluded that cranberry ingredients are not known to be associated with serious risks to human health when consumed properly in dietary supplements and therefore were admitted for standard development. Although published clinical and animal data indicated that cranberry is not associated with serious adverse effects, interactions with warfarin and kidney stone formation were identified as potential risks. Studies have reported
contradictory data regarding the role of cranberry in kidney stone formation, with some reports suggesting cranberry is associated with a reduced risk of kidney stones. Interactions with warfarin were not associated with moderate intakes of cranberry juice (240 – 480 mL). Some reports suggested that the potential for warfarin interactions requires excessive intakes of cranberry juice (1 – 2 L/day) or cranberry extracts (3000 mg/day). Cases of warfarin interactions with cranberry have mostly involved patients with serious illnesses and/or individuals taking concomitant medications. Based on these findings, the U. S. Pharmacopeial Convention concluded that the use of cautionary labeling statements regarding interactions with warfarin or kidney stone formation is not necessary in the development of quality standards for cranberry ingredients.
Deleterious and Protective Psychosocial and Stress-Related Factors Predict Risk of Spontaneous Preterm Birth
Authors: Becker Martin , Mayo Jonathan A. , Phogat Nisha K. , Quaintance Cecele C. , Laborde Ana , King Lucy , Gotlib Ian H. , Gaudilliere Brice , Angst Martin S. , Shaw Gary M. , Stevenson David K. , Aghaeepour Nima , Dhabhar Firdaus S. 
Published: May 2021

Objectives The aim of the study was to: (1) Identify (early in pregnancy) psychosocial and stress-related factors that predict risk of spontaneous preterm birth (PTB, gestational age <37 weeks); (2) Investigate whether “protective” factors (e.g., happiness/social support) decrease risk; (3) Use the Dhabhar Quick-Assessment Questionnaire for Stress and Psychosocial Factors (DQAQ-SPF) to rapidly quantify harmful or protective factors that predict increased or decreased risk respectively, of PTB.
Study Design This is a prospective cohort study. Relative risk (RR) analyses investigated association between individual factors and PTB. Machine learning-based interdependency analysis (IDPA) identified factor clusters, strength, and direction of association with PTB. A nonlinear model based on support vector machines was built for predicting PTB and identifying factors that most strongly predicted PTB.
Results Higher levels of deleterious factors were associated with increased RR for PTB: General anxiety (RR = 8.9; 95% confidence interval [CI] = 2.0,39.6), pain (RR = 5.7; CI = 1.7,17.0); tiredness/fatigue (RR = 3.7; CI = 1.09,13.5); perceived risk of birth complications (RR = 4; CI = 1.6,10.01); self-rated health current (RR = 2.6; CI = 1.0,6.7) and previous 3 years (RR = 2.9; CI = 1.1,7.7); and divorce (RR = 2.9; CI = 1.1,7.8). Lower levels of protective factors were also associated with increased RR for PTB: low happiness (RR = 9.1; CI = 1.25,71.5); low support from parents/siblings (RR = 3.5; CI = 0.9,12.9), and father-of-baby (RR = 3; CI = 1.1,9.9). These factors were also components of the clusters identified by the IDPA: perceived risk of birth complications (p < 0.05 after FDR correction), and general anxiety, happiness, tiredness/fatigue, self-rated health, social support, pain, and sleep (p < 0.05 without FDR correction). Supervised analysis of all factors, subject to cross-validation, produced a model highly predictive of PTB (AUROC or area under the receiver operating characteristic = 0.73). Model reduction through forward selection revealed that even a small set of factors (including those identified by RR and IDPA) predicted PTB.
Conclusion These findings represent an important step toward identifying key factors, which can be assessed rapidly before/after conception, to predict risk of PTB, and perhaps other adverse pregnancy outcomes. Quantifying these factors, before, or early in pregnancy, could identify women at risk of delivering preterm, pinpoint mechanisms/targets for intervention, and facilitate the development of interventions to prevent PTB.
Key Points
Religious and secular ethics offer complementary strategies to achieve environmental sustainability
Authors: Zagonari Fabio 
Published: May 2021

AbstractBy applying a single dataset (i.e., panel data at a national level) and a single analytical framework (i.e., a dynamic mathematical model), I compared religious (REL) and secular (SEC) ethics in two ways: as feasible strategies (i.e., with realistic parameter values such that a strategy can achieve its goal) and as reliable strategies (i.e., with a tight statistical relationship between a strategy and its goal). In both cases, the goal is to achieve environmental sustainability, but with different precepts and principles applied within different perspectives: global vs. local sustainability, individual feelings vs. social pressures as determinants of pro-environmental behavior, and long-run vs. short-run sustainability.Analyticalresults (feasibility) showed that REL are overall more feasible than SEC and, specifically, REL are more likely to affect the many pro-environmental behaviors required to achieve global sustainability, whereas SEC to affect some pro-environmental behaviors required to achieve local sustainability; REL are more likely to affect pro-environmental behaviors based on individual feelings and social pressures from small communities, whereas SEC to affect pro-environmental behaviors based on social pressures from large communities; REL are more likely to solve collective-action problems to achieve short-run sustainability, whereas SEC to solve collective-action problems to achieve long-run sustainability.Statisticalresults (reliability) based on 32 random- and between-effects regressions support these results and, particularly, REL and SEC were complementary in time (e.g., for REL, short-run sustainability is more reliable than long-run sustainability; for SEC, long-run sustainability is more reliable than short-run sustainability), in space (e.g., for SEC, local sustainability is more reliable than global sustainability), and in society (e.g., for REL, individual feelings are more reliable than social pressures).
On the mechanistic pathways of exfoliation-and-deposition of graphene by bipolar electrochemistry
Authors: Khakpour Iman , Baboukani Amin Rabiei , Allagui Anis , Hachicha Ahmed Amine , Wang Chunlei 
Published: May 2021

AbstractAmongst the different graphene fabrication techniques, bipolar electrochemistry (BPE) has been recently reported as a simple, controllable, low cost, eco-friendly, and scalable method. It consists of a wirelessly placed carbon source between two feeding electrodes subjected to direct current (DC) voltage in a deionized water bath. Although the physicochemical characteristics of produced graphene have been evaluated, the exfoliation and deposition mechanisms are still unclear. In this study, a novel modified BPE system with an electrically-connected graphite-platinum couple acting as the bipolar electrode has been designed in order to decouple and investigate the contribution of anodic/cathodic exfoliation and deposition of graphene in the BPE process. Electron microscopy and Fourier transform infrared spectroscopy results indicate that both anodic and cathodic exfoliation of graphene could take place regardless of the type of polarization; however, the morphology and deposition rate highly depend on the polarization. Furthermore, the graphene fabricated by anodic exfoliation was found to show higher levels of oxidation compared to the graphene produced by cathodic exfoliation.
Fostering experimental competences of prospective physics teachers
Authors: Bitzenbauer Philipp , Meyn Jan-Peter 
Published: May 2021

Abstract
Physics teachers are often faced with the challenge of having to set up difficult experiments, or they have to consciously manipulate parameters in order to be able to demonstrate a phenomenon convincingly. Comprehensive laboratory courses are standard procedure in any study program for prospective physics teachers. However, many students, even after completing standard laboratory courses, show difficulties in standard experimental situations, such as measuring an electric current. We report on a new seminar concept for students in physics teacher study programs. This concept is based on the current state of research in physics education, on the teachers’ professional competences, and on the modelling of experimental competence, justifying its embedding in teacher training. We present first results of a pilot study carried out to evaluate the seminar.