bluuebunny/crossref_metadata_2025_split huggingface dataset:
Energetic Dissection of Specificity in Serine Proteases
Authors: Vindigni Alessandro 
Published: February 2022

Abstract:
Serine proteases of the chymotrypsin family share a similar fold and architecture, but they differ widely in specificity. The molecular origin of
this difference remains for the most part elusive. A detailed understanding of the molecular origin of their specificity is of fundamental importance for structure-function and evolutionary studies. Current approaches put much emphasis on single site substitutions of ligand sequences or protein residues and neglect second- and higher-order coupling among residues leading to an incomplete and often misleading assessment of the underlying energetics. Information on how recognition sites interact is key to unveil structure-function links and to enable the development of more effective drugs for therapeutic purposes. A novel strategy has been recently developed for dissecting enzyme specificity using the principles of site-specific thermodynamics and is applied in the present work to thrombin, trypsin, tissue plasminogen activator. The results provide a much needed data base of information for computational studies of protease specificity and protein-ligand interaction. They suggest precise guidelines for the design of novel active-site inhibitors. Basic differences are also identified between thrombin, tPA, plasmin and trypsin in the energetic contribution of the specificity sites and the coupling between them.
Inventory Management and Reagent Supply for Automated Chemistry
Authors: Kuzniar Ed 
Published: February 2022

Abstract:
Developments in automated chemistry have kept pace with developments in HTS such that hundreds of thousands of new compounds can be rapidly synthesized in the belief that the greater the number and diversity of compounds that can be screened, the more successful HTS will be. The increasing use of automation for Multiple Parallel Synthesis (MPS) and the move to automated combinatorial library production is placing an overwhelming burden on the management of reagents. Although automation has improved the efficiency of the processes involved in compound synthesis, the bottleneck has shifted to ordering, collating and preparing reagents for automated chemistry resulting in loss of time, materials and momentum.
Major efficiencies have already been made in the area of compound management for high throughput screening. Most of these efficiencies have been achieved with sophisticated library management systems using advanced engineering and data handling for the storage, tracking and retrieval of millions of compounds. The Automation Partnership has already provided many of the top pharmaceutical companies with modular automated storage, preparation and retrieval systems to manage compound libraries for high throughput screening. This article describes how these systems may be implemented to solve the specific problems of inventory management and reagent supply for automated chemistry.
Efficient Computational Algorithms for Docking and for Generating and Matching a Library of Functional Epitopes I. Rigid and Flexible Hinge-Bending Docking Algorithms
Authors: Nussinov Ruth , Wolfson Haim J. 
Published: February 2022

Abstract:
In this, and the next review article (1), we present highly efficient, computer-vision and robotics based algorithms for docking and for the generation and matching of epitopes on molecular surfaces. We start with descriptions of molecular surfaces, and proceed to utilize these in both rigid-body and flexible matching routines. These algorithms originate in the computer vision and robotics disciplines. Frequently used approaches, both in searches for molecular similarity and for docking, i.e., molecular complementarity, strive to obtain highly accurate correspondence of respective molecular surfaces. However, owing to molecular surface variability in solution, to mutational events, and to the need to use modeled structures in addition to high resolution ones, utilization of epitopes might prove to be a judicious approach to follow. Furthermore, through the deployment of libraries of epitopes which represent recurring features, or motifs in a given family of receptors or of enzymes, in principle we a priori focus on the more critical groups of atoms, or amino acids, essential for the binding of the two molecules. Utilization of recurring motifs may prove more robust than single molecule matchings. In addition, via utilization of epitopes one can make use of information derived from evolutionary related molecules. All of the above combine to represent an approach which may be highly advantageous. Combinatorial approaches have proven their immense utility in the wet laboratory. The combination of efficient computational approaches and the utilization of such libraries may well be particularly profitable. Our highly efficient techniques are amenable to such a task. In this review we focus on rigid and flexible docking algorithms. In the second review (1) we address the generation of epitopes in families of molecules. These may be used by the docking algorithms to identify the more likely bound interfaces.
Simultaneous Method Development and Validation of Anastrozole Along with Piperine:
Degradation Studies and Degradants Characterization Using LC-QTOF-ESI-MS
Along with In-silico ADMET Predictions
Authors: Susanna K. Jony , Gajbhiye Rahul , Sarmah Bhaskar , Pawar Sachin Dattram , Mehta Pakhuri , Murty Upadhyayula Suryanarayana , Ravichandiran V. , Alexander Amit , Kumar Pramod 
Published: February 2022

Background::
Anastrozole (ATZ) is a selective non-steroidal inhibitor widely used for the treatment of
breast cancer in post-menopausal women. ATZ exerts its biological activity by inhibiting the enzyme aromatase,
which is responsible for converting androgens to estrogens. Piperine (PIP), a natural alkaloid and the main component
of black pepper, is used as a bioenhancer and for combating a variety of health issues ranging from upset stomach
to dental problems.

Introduction:
ATZ has been reported to have poor water solubility and less bioavailability. The novel combination
of ATZ and PIP was proposed to enhance the bioavailability of both the compounds. However, there are no reported
studies on the simultaneous estimation of ATZ and PIP as well as stability studies to explore their potential interactions
and degradation profiling.

Method:
A simple, accurate, precise, robust, sensitive, reliable, and economic analytical method for the simultaneous
estimation of ATZ and PIP was developed using acetonitrile and water (60:40) as the mobile phase. Forced degradation
studies and characterization of degradants were performed, and degradants were identified for molecular weight
using LC-QTOF-ESI-MS; the structures of degradants were confirmed with mass accuracy measurements. The
mechanism of each degradant has also been described in more detail in the manuscript.

Result:
A total of fourteen degradants were characterized. ATZ and PIP have shown synergistic anticancer effects in the 4T1 cell line and shown superior Pharmacokinetic and biodistribution with good oral absorption and high bioavailability.

Results and Conclusion:
A total of fourteen degradants were characterized and reported for their good human oral
absorption. A precise, robust, accurate, cheap, and sensitive RP-HPLC-DAD simultaneous method for the estimation
of ATZ and PIP has been developed. From the future point of view, there is huge scope to conduct pharmacological,
pharmacodynamic, and drug-herb interaction studies based on this fruitful outcome. All the degradants may be
screened against MDR-resistant breast cancer in the future to check their potential as a drug target.
Habit and Automaticity in Medical Alert Override: Cohort Study
Authors: Wang Le , Goh Kim Huat , Yeow Adrian , Poh Hermione , Li Ke , Yeow Joannas Jie Lin , Tan Gamaliel , Soh Christina 
Published: February 2022

Background
Prior literature suggests that alert dismissal could be linked to physicians’ habits and automaticity. The evidence for this perspective has been mainly observational data. This study uses log data from an electronic medical records system to empirically validate this perspective.

Objective
We seek to quantify the association between habit and alert dismissal in physicians.

Methods
We conducted a retrospective analysis using the log data comprising 66,049 alerts generated from hospitalized patients in a hospital from March 2017 to December 2018. We analyzed 1152 physicians exposed to a specific clinical support alert triggered in a hospital’s electronic medical record system to estimate the extent to which the physicians’ habit strength, which had been developed from habitual learning, impacted their propensity toward alert dismissal. We further examined the association between a physician’s habit strength and their subsequent incidences of alert dismissal. Additionally, we recorded the time taken by the physician to respond to the alert and collected data on other clinical and environmental factors related to the alerts as covariates for the analysis.

Results
We found that a physician’s prior dismissal of alerts leads to their increased habit strength to dismiss alerts. Furthermore, a physician’s habit strength to dismiss alerts was found to be positively associated with incidences of subsequent alert dismissals after their initial alert dismissal. Alert dismissal due to habitual learning was also found to be pervasive across all physician ranks, from junior interns to senior attending specialists. Further, the dismissal of alerts had been observed to typically occur after a very short processing time. Our study found that 72.5% of alerts were dismissed in under 3 seconds after the alert appeared, and 13.2% of all alerts were dismissed in under 1 second after the alert appeared. We found empirical support that habitual dismissal is one of the key factors associated with alert dismissal. We also found that habitual dismissal of alerts is self-reinforcing, which suggests significant challenges in disrupting or changing alert dismissal habits once they are formed.

Conclusions
Habitual tendencies are associated with the dismissal of alerts. This relationship is pervasive across all levels of physician rank and experience, and the effect is self-reinforcing.
Usability of Wearable Multiparameter Technology to Continuously Monitor Free-Living Vital Signs in People Living With Chronic Obstructive Pulmonary Disease: Prospective Observational Study
Authors: Hawthorne Grace , Greening Neil , Esliger Dale , Briggs-Price Samuel , Richardson Matthew , Chaplin Emma , Clinch Lisa , Steiner Michael C , Singh Sally J , Orme Mark W 
Published: February 2022

Background
Vital signs monitoring (VSM) is routine for inpatients, but monitoring during free-living conditions is largely untested in chronic obstructive pulmonary disease (COPD).

Objective
This study investigated the usability and acceptability of continuous VSM for people with COPD using wearable multiparameter technology.

Methods
In total, 50 people following hospitalization for an acute exacerbation of COPD (AECOPD) and 50 people with stable COPD symptoms were asked to wear an Equivital LifeMonitor during waking hours for 6 weeks (42 days). The device recorded heart rate (HR), respiratory rate (RR), skin temperature, and physical activity. Adherence was defined by the number of days the vest was worn and daily wear time. Signal quality was examined, with thresholds of ≥85% for HR and ≥80% for RR, based on the device’s proprietary confidence algorithm. Data quality was calculated as the percentage of wear time with acceptable signal quality. Participant feedback was assessed during follow-up phone calls.

Results
In total, 84% of participants provided data, with average daily wear time of 11.8 (SD 2.2) hours for 32 (SD 11) days (average of study duration 76%, SD 26%). There was greater adherence in the stable group than in the post-AECOPD group (≥5 weeks wear: 71.4% vs 45.7%; P=.02). For all 84 participants, the median HR signal quality was 90% (IQR 80%-94%) and the median RR signal quality was 93% (IQR 92%-95%). The median HR data quality was 81% (IQR 58%-91%), and the median RR data quality was 85% (IQR 77%-91%). Stable group BMI was associated with HR signal quality (rs=0.45, P=.008) and HR data quality (rs=0.44, P=.008). For the AECOPD group, RR data quality was associated with waist circumference and BMI (rs=–0.49, P=.009; rs=–0.44, P=.02). In total, 36 (74%) participants in the Stable group and 21 (60%) participants in the AECOPD group accepted the technology, but 10 participants (12%) expressed concerns with wearing a device around their chest.

Conclusions
This wearable multiparametric technology showed good user acceptance and was able to measure vital signs in a COPD population. Data quality was generally high but was influenced by body composition. Overall, it was feasible to continuously measure vital signs during free-living conditions in people with COPD symptoms but with additional challenges in the post-AECOPD context.
Online Health Information Seeking Behaviors Among Older Adults: Systematic Scoping Review
Authors: Zhao Yuxiang Chris , Zhao Mengyuan , Song Shijie 
Published: February 2022

BackgroundWith the world’s population aging, more health-conscious older adults are seeking health information to make better-informed health decisions. The rapid growth of the internet has empowered older adults to access web-based health information sources. However, research explicitly exploring older adults’ online health information seeking (OHIS) behavior is still underway.ObjectiveThis systematic scoping review aims to understand older adults’ OHIS and answer four research questions: (1) What types of health information do older adults seek and where do they seek health information on the internet? (2) What are the factors that influence older adults’ OHIS? (3) What are the barriers to older adults’ OHIS? (4) How can we intervene and support older adults’ OHIS?MethodsA comprehensive literature search was performed in November 2020, involving the following academic databases: Web of Science; Cochrane Library database; PubMed; MEDLINE; CINAHL Plus; APA PsycINFO; Library and Information Science Source; Library, Information Science and Technology Abstracts; Psychology and Behavioral Sciences Collection; Communication & Mass Media Complete; ABI/INFORM; and ACM Digital Library. The initial search identified 8047 publications through database search strategies. After the removal of duplicates, a data set consisting of 5949 publications was obtained for screening. Among these, 75 articles met the inclusion criteria. Qualitative content analysis was performed to identify themes related to the research questions.ResultsThe results suggest that older adults seek 10 types of health information from 6 types of internet-based information sources and that 2 main categories of influencing factors, individual-related and source-related, impact older adults’ OHIS. Moreover, the results reveal that in their OHIS, older adults confront 3 types of barriers, namely individual, social, and those related to information and communication technologies. Some intervention programs based on educational training workshops have been created to intervene and support older adults’ OHIS.ConclusionsAlthough OHIS has become increasingly common among older adults, the review reveals that older adults’ OHIS behavior is not adequately investigated. The findings suggest that more studies are needed to understand older adults’ OHIS behaviors and better support their medical and health decisions in OHIS. Based on the results, the review proposes multiple objectives for future studies, including (1) more investigations on the OHIS behavior of older adults above 85 years; (2) conducting more longitudinal, action research, and mixed methods studies; (3) elaboration of the mobile context and cross-platform scenario of older adults’ OHIS; (4) facilitating older adults’ OHIS by explicating technology affordance; and (5) promoting and measuring the performance of OHIS interventions for older adults.
Spiritualitas di tempat kerja dan keterikatan karyawan
Authors: Shohib Muhammad , Hadi Cholichul. 
Published: February 2022

Keterikatan karyawan terhadap organisasi menjadi perhatian besar dari praktisi sumber daya manusia. Hal ini dikarenakan keterikatan karyawan telah terbukti memberikan dampak positif terhadap perkembangan perusahaan, kondisi psiklogis karyawan dan kinerja perusahaan. Spiritualitas di tempat kerja menjadi salah satu aspek internal dalam diri karyawan yang memengaruhi kinerja perusahaan. Penelitian ini bertujuan untuk mengetahui pengaruh spiritualitas di tempat kerja terhadap keterikatan karyawan. Penelitian ini menggunakan pendekatan kuantitatif korelasional dengan menggunakan sampel penelitian sebanyak 191 karyawan. Metode pengumpulan data menggunakan skala spiritualitas di tempat kerja yang dikembangkan oleh Ashmos & Duchon (2000) dan skala keterikatan karyawan yang dikembangkan oleh UWES (Ultrech Work Engagement Scale) dengan regresi linear sebagai analisa data. Hasil penelitian menunjukkan adanya pengaruh yang signifikan spiritualitas di tempat kerja terhadap keterikatan karyawan (F = 189,431; sig = 0,000). Variabel spiritualitas memberikan kontribusi sebesar 50,1% terhadap variabel keterikatan karyawan.
Conditions for the formation of ice dams on pitched roofs of buildings with cold attics
Authors: Gorshkov Rostislav A. , Voilokov Ilya A. 
Published: February 2022

Introduction. The article describes the mechanism of ice formation on the roofs of buildings with pitched roofs and cold attics.
Materials and methods. The authors developed a model and a heat balance equation for an unheated attic room and proposed a set of measures to normalize the temperature and humidity modes in unheated attics.
Results. The study demonstrates dependences between the air temperature in the attic and the outdoor air temperature before and after the implementation of the proposed set of measures designated to normalize the temperature and humidity modes. The findings suggest that after the insulation of (1) enclosing structures separating a cold attic from heated rooms, (2) the walls of ventilation ducts, crossing the attic space and (3) the pipelines of the down-feed heating system, the outdoor temperature range is significantly reduced, which reduces the likelihood of roof icing.
Conclusions. In addition, the implementation of the proposed set of engineering and technological measures allows not only increasing the thermal insulation of enclosing structures and pipelines of a heating system, but also reduces thermal energy losses in transmission and the consumption of thermal energy in a building during a cold season, improves the indoor climate parameters on the upper floors of a building, reduces the risks of damage to the roofing during mechanical snow removal, thereby increasing the maintenance period of structural and enclosing elements of the roof.
What Does the Livable City Sound Like? Analyzing Public Communication in Vancouver, Canada
Authors: Droumeva Milena , Copeland Stacey , Ashleigh Brett 
Published: February 2022

Background: Livability has suffered from lack of engagement with the sensory aspects of urban life.Analysis: This article offers a content and discourse analysis of the keywords sound, noise, and livability found in two types of public communication streams in Vancouver, British Columbia, Canada: local news media and public city planning documents.Conclusion and implications: The analysis finds a critical missing link between neoliberal discourses on “livability” and considerations of sound and noise as important aspects of the urban experience. We suggest ways in which public discourses shape this gap, and how public communication on sound can inform richer considerations of urban livability.
Political Cartoon Representations of Freedom of Information in Canada
Authors: Walby Kevin , Panag Sanjam 
Published: February 2022

Background: This article examines political cartoon depictions of access to information and freedom of information appearing in Canadian newspapers published between 2005 and 2019. Analysis: It focuses on three dimensions of these cartoons. First, many of these cartoons mirror the categories of political cartoons devised by Ray Morris. Second, several spatial metaphors regarding blockages, walls, and locked doors are used to represent government information control. Third, many of the cartoons suggest secrecy is germane to government across Canada and that transparency and secrecy are imbricated. Conclusion and implications: The implication of the findings for literatures on freedom of information, transparency, and political cartoons is assessed.
Making Community Knowledge Visible: Mapping Canadian Arts-Service Organizations as Cultural Research Conduits
Authors: Campbell Miranda , Evans Calla , Wowk Lucy 
Published: February 2022

Background: Arts-service organizations (ASOs) are member-directed representative professional bodies, meant to serve the interests of their members as well as their artistic discipline and the public. Despite this broad, mixed role, there is a dearth of academic research about ASOs and the role they play in Canada’s cultural ecosystem. Analysis: Working in partnership with cultural research organization Mass Culture, the Arts-Service Organizations as Cultural Research Conduits research project sought to develop more knowledge about this sector. Conclusion and implications: Using a cultural mapping methodology, quantitative and qualitative data were collected about the scale, scope, and role of the sector, particularly with regard to research conducted internally and externally by the ASO sector.
Um olhar Sociofuncionalista no estudo da estratificação/variação das orações completivas e parentéticas (A Sociofunctionalist look at the study of stratification/variation of completive and parenthetical clauses)
Authors: Amorim Vânia Raquel Santos , Sousa Valéria Viana 
Published: February 2022

Neste trabalho, temos o objetivo de investigar a variação do subjuntivo em orações parentéticas iniciadas pelo que e em orações completivas introduzidas pelo complementizador que, ancorado na abordagem Sociofuncionalista. A amostra foi extraída de 24 informantes do Corpus Popular de Vitória da Conquista (Corpus PPVC). No estudo quantitativo, referente aos fatores linguísticos, o grupo de fatores tipo de oração indicou maiores índices do subjuntivo em orações completivas. Também, o subjuntivo foi favorecido através do valor semântico do verbo da oração matriz e pela estrutura da assertividade da oração. Concernente aos fatores extralinguísticos, os dados revelam que a variante padrão concentra-se no sexo feminino e naqueles informantes que foram inseridos no ensino sistematizado/formal. Em termos gerais, o resultado desta pesquisa, do ponto de vista sociolinguístico, sinaliza uma variação estável e, do ponto de vista funcionalista, indica um processo de Gramaticalização.