bluuebunny/crossref_metadata_2025 huggingface dataset:
О малоизвестном бытовом комплексе золотоордынского времени во въездной зоне города Кисловодска (Северный Кавказ)
Authors: Савенко Сергей Николаевич
Published: October 2022

Автором рассматривается актуальная тема выявления памятников золотоордынского времени в Кисловодской котловине. В этом хорошо исследованном в археологическом отношении районе центральной части Северного Кавказа они почти неизвестны, что представляется странным, потому что на расстоянии 10 км к северо-востоку есть мавзолеи и признаки поселений. Вводимые в научный оборот давно выявленные, но ранее недоступные специалистам и не атрибутированные источники: материалы из хозяйственной ямы, остатки керамической мастерской, случайные находки во въездном районе Кисловодска, другие сведения и данные – позволяют считать, что в рассматриваемом районе в XIII–XV вв. н.э. продолжало сохраняться оседлое население.
О локализации местоположения мечетей Азака на основании эпиграфических находок
Authors: Юдин Никита Игоревич
Published: October 2022

В статье приводятся данные о находках, анализ которых дополняет топографию золотоордынского Азака, указывая на места расположения нескольких мечетей на территории города. Немногочисленные сведения письменных источников, представленных сочинениями Ибн-Баттуты и Иосафата Барбаро не дают оснований для точной локализации. На помощь приходят археологические материалы. В их числе фрагменты кашинных и глиняных изразцов, детали мозаики, а также резные каменные плиты, стеклянные лампы, мраморные ступки. Находки концентрируются в нескольких местах в пределах территории города, некоторые из них сопровождают раскопанные фундаменты стен и башен минаретов. Важная роль отводится образцам архитектурного декора, содержащим надписи. Впервые приводится перевод арабских текстов на них. Это становится дополнительным подтверждением близкого расположения культовых мусульманских построек. Результатом картографирования находок и раскопанных частей построек стали пять мест в различных частях города, где с большой вероятностью можно говорить о наличии мечети или медресе.
Мечеть Куршун-Джами (Крым, XIV в.) и сельджукская традиция Анатолии
Authors: Крамаровский Марк Григорьевич , Сейдалиев Эмиль Исаевич
Published: October 2022

В публикации представлены результаты изучения одного из важнейших памятников исламской архитектуры Солхата/Крыма – мечети Куршун-Джами (Свинцовой мечети). Очерк построен на анализе сведений письменных сведений и комплекса археологических наблюдений. Предпринята попытка выделения строительных этапов мечети, периодов существования объекта как текие и, после перестройки странноприимного дома, мечети. Значительное место принадлежит наблюдениям о сооружениях позднейшего времени на территории комплекса. Один из основных сюжетов очерка связан с обоснованием генезиса купольного объема памятника, восходящего к византино-сельджукской традиции в архитектуре Малой Азии. При этом мы не исключаем, что строительство солхатской мечети велась анатолийской строительной артелью. Куршун-Джами являет собой заключительный этап сельджукских инноваций в архитектуре Солхата, продолжавшийся более восьмидесяти лет, начиная со строительства «мечети Узбека» в 1314 г. Тип зальной постройки с мощным куполом, отраженный в пространственных объемах Куршун-Джами, документирует наступлении раннеосманского этапа в развитии архитектуры города.
Таганский комплекс памятников золотоордынского времени на р. Битюг
Authors: Цыбин Михаил Владимирович
Published: October 2022

В статье представлены результаты исследования Таганского комплекса памятников золотоордынского времени на р. Битюг в Павловском районе Воронежской области. Комплекс включает грунтовой могильник, связанное с ним поселение, а также поселение у села Антиповка. Исследования проводились в 1995, 1998–2002 гг. экспедицией Воронежского государственного университета. Керамический комплекс включает посуду, изготовленную в центрах Золотой Орды, и русскую керамику. В хозяйственной деятельности населения присутствует земледелие, скотоводство, металлургическое производство. Морфология черепов из Таганского могильника находит аналогии среди субстратных европеоидных популяций Восточной Европы.
Стеклянные подвески в виде водоплавающей птицы с территории Волго-Донского региона (XIII–XIV вв.)
Authors: Курышова Наталья Павловна
Published: October 2022

В статье представлены результаты изучения стеклянных подвесок стилизованных в виде утки (водоплавающей птицы), происходящих из погребальных памятников XIII–XIV вв. Волго-Донского региона и с территории городов Золотой Орды. Было рассмотрено 25 экземпляров. Основой систематизации подвесок стали такие признаки, как технология изготовления, форма, орнаментация, цвет и размер. Типологизация позволила выделить две группы подвесок. Большинство образцов (20 экземпляров) являются продукцией собственных мастерских Золотой Орды. Немногочисленные экземпляры, предположительно, представлены импортом. Комплексное исследование подвесок-птичек позволило рассмотреть некоторые вопросы местного стеклоделательного производства, обозначить проблему использования подвесок в костюме и уточнить их возможности для датирования погребений.
Study On Service Quality On Customer Satisfaction And Loyalty
Authors: Siti Fatimah  , Mukhammad Idrus  , Afiah Mukhtar  , Karta Negara Salam  , Ismawati Ismawati
Published: October 2022

This study investigates the impact of service quality on the satisfaction and loyalty of RSUD Andi Djemma Masamba inpatients. Quantitative causal studies are included in this type of research. The population of this study consisted of 14,501 inpatients at the Andi Djemma Masamba Hospital. However, only 150 samples were used because this quantity met the minimum number of samples required for SEM model testing. Primary data sources were used for this study. The collected data will be subjected to a series of tests, including descriptive analysis, a data quality test consisting of (validity and reliability tests), a classical assumption test consisting of a normality test and an outlier’s test, and a SEM analysis conducted with the AMOS program to test the hypothesis. According to the findings of this study, the quality of service has a direct and significant impact on the satisfaction of inpatients at the Andi Djemma Masamba Hospital. At the Andi Djemma Masamba Hospital, service quality has a significant positive direct and indirect effect on the loyalty of inpatients. The commitment of inpatients at the Andi Djemma Masamba Hospital is positively and immediately affected by their level of satisfaction.
Service Quality Towards Banking Customer Satisfaction And Loyalty PT. Bank Mandiri
Authors: Syamsul Alam  , Naninsih Nur , Dewi Pratiwi Indriasari
Published: October 2022

The research was conducted with the aim of knowing the quality of service that uses the dimensions of tangible, realibility, responsiveness, assurance and empathy for customer satisfaction and customer loyalty at PT. Bank Mandiri KC Kartini Makassar. The research population is the customers of PT. Bank Mandiri KC Kartini Makassar as many as 50,810 customers. Sampling was carried out using incidental sampling technique, using samples based on chance or incidental meeting of respondents with researchers at the research location as many as 150 customers. The data analysis method that will be used in this study is to use a structural equation model. Data analysis was performed using descriptive and inferential statistical analysis (applying Structural Equation Modeling (SEM) using the Smart PLS Version 3.0 program). The results showed that physical evidence, reliability, responsiveness, assurance, and empathy had a positive and significant impact on customer satisfaction. Meanwhile, physical evidence, reliability, responsiveness, assurance, and empathy have a positive and significant effect on customer loyalty. The management can be given a training or training for employees, so that employees are better trained to serve customers quickly. The quality of service can also affect employee performance because quality employee performance will create satisfaction with customers.  Customer satisfaction can be created /formed through factors that can affect these variables such as service quality and customer loyalty.
Strategy Orientation, Use Of Online Media – Social Media, Business Performance During The Covid-19 Pandemic
Authors: Antonius Singgih Setiawan  , Cheryna Natalie  , Junaidi
Published: October 2022

The COVID-19 pandemic crisis has disrupted the movement of MSME actors in running their businesses. The use of online media – especially social media – is considered by many to be the main impact of a business strategy orientation that focuses on competitive and innovative strategies to improve business performance. For this reason, this study aims to prove whether there is an influence between strategic orientation on the use of online media and social media and to prove the use of online media and social media on MSME business performance in the city of Palembang. To test the hypothesis, a sample of 160 (80percent) MSME entrepreneurs in Palembang were polled, and Structural Equation Modeling (SEM) analysis of Partial Least Squares (PLS) was performed using Warp PLS software version 5.0. The results showed that the strategic orientation of MSME entrepreneurs in the city of Palembang had a positive effect on the use of online media and social media in their business activities. The research findings also show that the use of online media, particularly social media, has a positive effect on the achievement of their business performance during the COVID-19 pandemic.
The place of digital competency in the structure of professional competency of a foreign language teacher
Authors: Andreeva Antonina Andreevna
Published: October 2022

The purpose of the study is to substantiate the need to include the digital competency of a foreign language teacher in the structure of his professional competency along with communicative, philological, methodological, psychological-pedagogical and personal competences. The article focuses on the importance of the formation of digital competency in the framework of professional training and retraining of foreign language teachers in connection with the ongoing process of digitalization of the education system in general and language education in particular. The scientific novelty lies in the fact that the author has determined and substantiated the place of digital competency in the structure of the professional competency of a foreign language teacher, based on a systematic analysis of publications of domestic and foreign researchers in the field of professional teacher training. As a result, the content and structure of the digital competency of a foreign language teacher are clarified and the need for its consolidation as a component of professional competency is substantiated.
Educational paradigm change as an inevitable need in the conditions of opposition with the West
Authors: Askanova Oksana Vladimirovna , Kazantseva Yulia Viktorovna
Published: October 2022

The purpose of the study is a critical understanding of the properties inherent in the modern educational model in the context of their compatibility with the task of Russia's victory in the growing confrontation with the West. The attention of the authors is focused on market centrism, which is the core of the modern paradigm of education, which has become, in fact, a tool for the civilizational reformatting of the people and a mechanism for the "production" of obedient performers devoid of the values of the Motherland. The scientific novelty is characterized by the identification of the instruments of civilizational reformatting of the younger generation, incorporated in the modern education system of the Russian Federation and the rationale for the fundamental transformation of the educational paradigm along the path of transition to an education system adequate to national interests. According to the results of the study, it was found that the educational policy contradicts not only the declared tasks of modernizing the domestic economy, but also the national interests of Russia. The authors come to the conclusion that only the awareness of the inevitability of a fundamental transformation of the educational paradigm through the transition to an education system adequate to national interests can ensure success in the growing geopolitical conflict.
Formation of a modern digital educational environment: interdisciplinary approach to research
Authors: Krauze Aleksandra Anatolievna , Soloveva Svetlana Igorevna , Shishigin Andrey Vladislavovna
Published: October 2022

The purpose of the study is to take an integrated approach to studying the process of methodological development of digitalization in the education system. As a result, the formed approaches to the study of the development of design and research activities of students in a digital format allow us to determine the strategy, to see the necessary tasks and problems of this process as one of the factors in the innovative development of society as a whole. The obtained materials, which assess the nature of the professional needs of the pedagogical community in the field of information and communication relations, make it possible to form the necessary dynamics of the process and didactic conditions for the introduction of digital technologies in the educational process. The findings allow us to reveal not only the methodological, but also the subjective component of the introduction of innovative technologies in the research, cognitive activity of students in the framework of the implementation of additional education.
Qualitology in the system of higher education, conceptual foundations of assessment as a function of the study of educational systems
Authors: Rogozin Andrey Yurievich
Published: October 2022

The purpose of the study is to propose a direction for improving the conceptual foundations of qualitology in the higher education system. The article focuses on the necessity to develop the interaction of the labor market and education in order to improve the quality of education. The scientific novelty lies in the formation of a new direction in qualitology in the system of higher education, taking into account the relationship of the modern labor market and educational programs of the university. As a result, the necessity of improving the conceptual foundations of qualitology in the field of higher education, the need for the formation of communicative interaction between the labor market and training, taking into account the close correlation dependence, is revealed.
Scientific and pedagogical approach to the study of the problem of civic education in the pedagogy of the twentieth century
Authors: Seropyan Richard Igorevich , Horonko Lyubov Yakovlevna
Published: October 2022

The purpose of the study is to determine the place and role of civic education in the pedagogy of the XX century. The article examines how the methods of teaching the disciplines of the representatives of the "Frankfurt School" associated with the ideas of civic education were transformed over three stages and had an impact on the state of socio-pedagogical and ideological-political sentiments that shape the face of modern Europe. The scientific novelty lies in the developed methods of civic education, with the help of which we can influence the consciousness of the individual as an integral subject – the bearer of moral and ethical norms and values. As a result, we come to understand that socio-political changes become possible thanks to the involved citizens who accept moral and legal norms.
Formation of the concept of education for persons with disabilities in international documents
Authors: Wu Rongwei
Published: October 2022

The purpose of the study was to identify the stages of the history of the development of ideas about education for people with disabilities in international documents. Scientific novelty – the conclusion is formulated that the dynamics of goal-setting and the content of international documents reflect the trend towards the humanization of modern society, at this stage of development of which the inclusion of disabled people in the general educational space is understood as necessary not only for people with disabilities themselves, but also for all other members of society. The results revealed that the development of such documents was carried out during the second half of the twentieth century – the beginning of the XXI century in three stages. First, in 1949-1971, there was the formation of the concept of the right of persons with disabilities to education; then, in 1971-1993, there was the promotion and popularization of the concept of special education (carried out in specialized educational institutions); finally, from 1994 to our time, there is the promotion and popularization of the idea of inclusive education (carried out in ordinary educational organizations where disabled people they study together with other people).
Integrated course as a condition for forming the foundations of engineering literacy in the elementary school
Authors: Chestyunina Natalya Dmitrievna
Published: October 2022

The article presents the main results of a study on the formation of the basics of engineering literacy of elementary school students. The purpose of the study is to develop and test an integrated course based on computer science and robotics for grades 3-4 as a condition for the formation of the basics of engineering literacy of students. The article discusses the problem, the main provisions of the author's methodology and conclusions based on the results of its testing. The description of educational and methodological materials developed by the author is given. The scientific novelty consists in clarifying the concept of an integrated course, defining the principles of integration, developing teaching methods in the conditions of the modern education system. As a result, an integrated course for elementary school students was developed and tested, educational and methodological materials were finalized taking into account the testing data.
Mexican-American Moderates and the Shaping of Federal Education Policy: The Case of the May 25, 1970 Memorandum
Authors: San Miguel Jr Guadalupe
Published: October 2022

During the past several decades, historians have investigated various aspects of the Chicano movement. In most of these studies, the important role that moderate liberal activists have played in promoting significant social change during the same period has been slighted. By moderate liberal activists, I mean those who depended on the federal government to help solve the problems facing the Mexican-American community, trusted mainstream institutions and political leaders to eliminate discrimination, and, most importantly, rejected the politics of protest. Little is known about these individuals. Who were these men and women, and how did they contribute to the struggle for social justice and educational equality?

The following study examines the role that some moderate liberal educators played in promoting school reform during the height of the Chicano movement. It focuses on the drafting of the May 25, 1970 memorandum and the role played by Mexican Americans in shaping its development. This memorandum was the first major policy developed by the Office for Civil Rights to deal with the issue of discrimination against linguistically distinct children in the public schools. It clarified the Department of Health, Education, and Welfare’s (HEW) position on the responsibility of local school districts to “provide equal educational opportunity to national origin minority group children deficient in English language skills.” I argue that while Mexican- American moderates did not play a direct role in the formulation of this policy due to their exclusion from federal agencies prior to the 1960s, they did play a crucial role in its enforcement. Their involvement in the implementation of the memorandum was the origins of meaningful Mexican-American participation in the shaping of educational policies at the national level.
Analisis rainbow vertex connection pada beberapa graf khusus dan operasinya
Authors: Ariska Ida , Agustin Ika Hesti , Kusbudiono Kusbudiono
Published: October 2022

The vertex colored graph G is said rainbow vertex cennected, if for every two vertices are connected by a path whose internal vertices have distinct colors. The rainbow vertex connection number of G, denoted by rvc(G), is the smallest number of colors that are needed in order to make G rainbow vertex connected. On this research, will be raised the issue of how to produce graphs the results of some special graph and how to find the rainbow vertex connection. Operation that use cartesian product, crown product, and shackle. Theorem in this research rainbow vertex connection number in graph the results of operations Wd3,m □ Pn,,Wd3,m ⵙ Pn, and shack(Btm,v,n).
Hacia una etnografía comunal : experiencias desde Oaxaca, México
Authors: Pérez Ríos Edgar
Published: October 2022

A partir de mi experiencia como estudiante de doctorado y miembro de un pueblo originario de Oaxaca, México, en este artículo reflexiono en torno a un modo de etnografía en territorios indígenas desde una perspectiva comunal, con base en la comunalidad como forma de vida de los pueblos originarios oaxaqueños. Desde esta perspectiva, la etnografía es construida entre diversos miembros de la comunidad, incluido el etnógrafo. Así, el objeto de estudio, el trabajo de campo, el análisis de los datos y la discusión de los resultados implican un trabajo colaborativo; aunque también existen actividades, como la sistematización de la información y la redacción de los textos, que involucran únicamente al investigador, quien se constituye como responsable final de los escritos emanados del trabajo etnográfico
Apuntes metodológicos para una construcción colectiva de conocimiento sobre procesos reivindicativos de mujeres en la Triple Frontera Internacional (Argentina, Paraguay y Brasil)
Authors: Betrisey Débora , Calle Laura
Published: October 2022

En este artículo se examina, desde una perspectiva teórico-metodológica, el proceso de conformación de un espacio de construcción de conocimiento colectivo con diversos movimientos reivindicativos de los derechos de las mujeres en la región de la Triple Frontera de Argentina, Paraguay y Brasil. Asumiendo el proceso de investigación como un ejercicio de coteorización y generación de diálogos horizontales entre la antropología y los movimientos sociales, en el texto se describe y reflexiona sobre cómo esta perspectiva de trabajo permite avanzar en la teorización sobre los movimientos de las mujeres, a la vez que es utilizado por estas como una herramienta de articulación, deliberación y emancipación. Asimismo, se expone la necesidad del reconocimiento de múltiples ejes o sistemas de opresión como centro del debate, y la necesidad de articulación de diferentes agendas políticas con el fin de desligarse de visiones esencialistas y homogeneizadoras en torno a los movimientos sociales en general y el feminismo en particular.
Del chica, andás con los ojos cerrados al no te olvides, espero que vuelvas : reflexiones teórico/prácticas de experiencias de trabajo de campo
Authors: Manzanelli Macarena
Published: October 2022

En este artículo reflexiono sobre la práctica etnográfica colaborativa y comprometida a partir de los siguientes ejes-interrogantes: ¿cuáles son los roles que asumimos los/as investigadores/ as en las relaciones con los/as interlocutores?, ¿qué implicancias afectivas y políticas y de compromiso se tejen?; y ¿cuál es el aporte del quehacer etnográfico ante las situaciones de opresión que padecen las personas que acompañamos? Me basé en mi recorrido de investigación al indagar en procesos identitarios y lucha territorial de dos pueblos diaguitas de la actual provincia de Tucumán (Argentina) durante los años 2015-2019. Identifico distintos momentos del trabajo de campo: desde situaciones de extrañeza a la familiarización y participación comprometida en un juicio. Concluyo que las etnografías colaborativas y comprometidas constituyen una dimensión clave de todo proceso de producción de conocimiento al ser modos experienciales y singulares de estar, pensar y sentir con otros, con la potencialidad de visibilizar y modificar situaciones de opresión.
DEMOCRACIA E JUSTIÇA CRIMINAL: O SEU ALTO NÍVEL DE ASSOCIAÇÃO
Authors: Nóbrega José Maria
Published: October 2022

a democracia é um regime político que promove eleições livres, limpas, pluripartidárias e periódicas para os poderes Legislativo e Executivo. Para isto, deve garantir direitos civis e políticos através de um Estado de direito(s) (Rule of Law). O sistema de justiça criminal é formado por um conjunto de instituições que tem como objetivo central garantir a lei a ordem, ou o que Hobbes afirmou: “manter todos em respeito”. Na desordem, a ordem pública se torna imprevisível e a democracia não se consolida, pois não consegue produzir governos responsivos (accountability horizontal). Desta ordem, a pesquisa em questão buscou analisar a relação entre a democracia e o sistema de justiça criminal para avaliar a associação entre o sistema político de representação e tomada de decisão e o papel das instituições ligadas ao aparato de justiça criminal. Partiu-se de uma definição mínima da democracia de base procedimental, mas não submínima no sentido de que o regime é algo mais sofisticado que o método de escolha de governantes. Daí a definição inserir a preocupação com o accountability horizontal do sistema de justiça criminal. E o conjunto de instituições que fazem parte do fator oito do Rule of Law Index (2021) que é a justiça criminal medida em cima de algumas instituições do seu aparato. A metodologia da análise foi quantitativa, buscando medir o nível de associação entre duas variáveis utilizadas como proxy para os dois conceitos em tela. A estatística descritiva correlacional de Pearson mostrou o alto nível de associação entre a qualidade das democracias e o seu aparato de justiça criminal tanto em democracias mais avançadas como em regimes menos democráticos, como são a maioria das democracias latino-americanas.
DESAFIO BIOTECNOLÓGICO DA SEGURANÇA ALIMENTAR
Authors: Grassi Neto Roberto
Published: October 2022

Procura-se abordar no presente artigo os principais desafios que vêm sendo enfrentados no âmbito da Segurança Alimentar, com especial enfoque nos questionamentos referentes à contribuição da biotecnologia no desenvolvimento de sementes, tanto convencionais como transgênicas, na oferta de alimentos com a qualidade necessária para o atendimento da saúde e das necessidades básicas dos consumidores.
TESE JURÍDICA FIXADA EM IRDR: ENTRE APLICAÇÃO PELO ART. 985 DO CPC E A FUNÇÃO MERAMENTE PREPARATÓRIA PARA A APLICAÇÃO PELO ART. 987, § 2º DO CPC
Authors: Lemos Vinicius
Published: October 2022

Este artigo tem o propósito de analisar o incidente de resolução de demandas repetitivas e a relação da fixação da tese jurídica ali realizada com a teoria dos precedentes judicias. O estudo almeja entender a relação entre a recorribilidade da decisão do incidente e a transferência de competência judicante para os Tribunais Superiores, com o intuito de estabelecer paradigmas sobre a real função do instituto diante da sistemática repetitiva do ordenamento processual brasileiro.
On application of Kalman filters in cohort models
Authors: Ilin O. I.
Published: October 2022

On example of walleye pollock at East Kamchatka, one of possible approaches is considered to assess the state of stocks for marine commercial species with usage of the data on age structure in catches. Algorithms for suboptimal filtering and interpolation (extended Kalman smoother and unscented Kalman smoother) are presented for a cohort model of an exploited stock, in presence of uncertainty about true value of the vector of the system parameters.
Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
Authors: Bannigan Pauric , Bao Zeqing , Hickman Riley , Aldeghi Matteo , Häse Florian , Aspuru-Guzik Alán , Allen Christine
Published: October 2022

Long-acting injectables are considered one of the most promising therapeutic strategies for the treatment of chronic diseases as they can afford improved therapeutic efficacy, safety, and patient compliance. The use of polymer materials in such a drug formulation strategy can offer unparalleled diversity owing to the ability to synthesize materials with a wide range of properties. However, the interplay between multiple parameters, including the physicochemical properties of the drug and polymer, make it very difficult to intuitively predict the performance of these systems. This necessitates the development and characterization of a wide array of formulation candidates through extensive and time-consuming in vitro experimentation. Machine learning is enabling leap-step advances in a number of fields including drug discovery and materials science. The current study takes a critical step towards data-driven drug formulation development with an emphasis on long-acting injectables. A series of machine learning algorithms were trained and refined for accurate prediction of experimental drug release profiles. Analysis of the best performing model uncovered the properties of the drug and polymer that were identified to be key determinants of drug release. This information can be used to identify promising drug-polymer combinations that result in long-acting injectables with specific drug release behaviour. The implementation of this data-driven approach has the potential to reduce the time and cost associated with formulation development. Datasets and relevant codes used to train the machine learning models have been made openly available to encourage usage in future drug formulation efforts.
ProteomicsML: An Online Platform for Community-Curated Datasets and Tutorials for Machine Learning in Proteomics
Authors: Rehfeldt Tobias , Gabriels Ralf , Bouwmeester Robbin , Gessulat Siegfried , Neely Benjamin , Palmblad Magnus , Perez-Riverol Yasset , Schmidt Tobias , Vizcaíno Juan Antonio , Deutsch Eric
Published: October 2022

Dataset acquisition and curation are often the hardest and most time-consuming parts of a machine learning endeavor. This is especially true for proteomics-based LC-IM-MS datasets, due to the high-throughput data structure with high levels of noise and complexity between raw and machine learning-ready formats. While predictive proteomics is a field on the rise, when predicting peptide behavior in LC-IM-MS setups, each lab often uses unique and complex data processing pipelines in order to maximize performance, at the cost of accessibility and reproducibility. For this reason we introduce ProteomicsML, an online resource for proteomics-based datasets and tutorials across most of the currently explored physicochemical peptide properties. This community-driven resource makes it simple to access data in easy-to-process formats, and contains easy-to-follow tutorials that allow new users to interact with even the most advanced algorithms in the field. ProteomicsML provides datasets that are useful for comparing state-of-the-art (SOTA) machine learning algorithms, as well as providing introductory material for teachers and newcomers to the field alike. The platform is freely available on https://www.proteomicsml.org/ and we welcome the entire proteomics community to contribute to the project at https://github.com/proteomicsml/.
The Trans-Proteomic Pipeline: Robust Mass Spectrometry-based Proteomics Data Analysis Suite
Authors: Deutsch Eric , Mendoza Luis , Shteynberg David , Hoopmann Michael , Sun Zhi , Eng Jimmy , Moritz Robert
Published: October 2022

The Trans-Proteomic Pipeline mass spectrometry data analysis suite has been in continual development and refinement since its first tools PeptideProphet and ProteinProphet were published twenty years ago. The current release provides a large complement of tools for spectrum processing, spectrum searching, search validation, abundance computation, protein inference, and more. Many of the tools include machine-learning modeling to extract the most information from datasets and build robust statistical models to compute the probabilities that derived information is correct. Here we present the latest information on the many TPP tools, and how TPP can be deployed on various platforms from personal Windows laptops to Linux clusters and expansive cloud computing environments. We describe tutorials on how to use TPP in a variety of ways and describe synergistic projects that leverage TPP. We conclude with plans for continued development of TPP.
The Single Component Flavin Reductase/Flavin Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins
Authors: Jiang Yuhua , Snodgrass Harrison M. , Zubi Yasmine S. , Roof Caitlin V. , Guan Yanfei , Mondal Dibyendu , Honeycutt Nicholas H. , Lee Johnny W. , Lewis Russell D. , Martinez Carlos , Lewis Jared C.
Published: October 2022

Flavin-dependent halogenases (FDHs) natively catalyze selective halogenation of electron rich aromatic and enolate groups. Nearly all FDHs reported to date require a separate flavin reductase to supply the FADH2¬ required by these enzymes. This requirement complicates biocatalysis applications since flavin reductases are not widely available, they add to the protein waste that must be removed during product isolation, and they can lead to undesired background reactions. In this study, we establish that the single component flavin reductase/flavin dependent halogenase AetF catalyzes halogenation of a diverse set of substrates. High site selectivity was observed in many cases, and activity on relatively unactivated substrates and heterocyclic substrates was demonstrated. High enantioselectivity was observed for atroposelective halogenation and halocyclization reactions. Site-selective iodination and enantioselective cycloiodoetherification was also possible using AetF. The substrate and reaction scope of AetF, along with the fact that this enzyme requires only a commercially available glucose dehydrogenase to drive its halogenase activity, suggest that it has the potential to greatly improve the utility of biocatalytic halogenation.
Synthesis of Trifluoromethyl Substituted Triphyrin, its Selective Reduction to Triphachlorin, and Stable Isomeric Triphabacteriochlorins via Direct De-trifluoromethylation
Authors: Bhat Ishfaq , Panda Pradeepta
Published: October 2022

Two novel classes of reduced triphyrins, namely triphachlorin and triphabacteriochlorin are realized via selective reduc-tion of the newly synthesized 7,12-bis(trifluoromethyl)triphyrin(2.1.1) 1 using p-tosylhydrazide. Triphachlorin 2 displayed red-shifted absorption (580 nm). Harsher conditions, however, led to a unique direct de-trifluoromethylation of one CF3 moiety to form two isomeric triphabacteriochlorins 3 and 4, which exhibit blue shifted intense lowest energy absorption bands and intense emission (ϕf = 0.52, 0.36) while generating singlet oxygen very efficiently (ϕΔ: 0.88, 0.86). These reduced porphyrinoids show very high oxidative stability as they remain unchanged upon refluxing with DDQ in toluene.
Effects of Poly(3-hexylthiophene) Molecular Weight and the Aging of Spinning Solution on the Electrospun Fiber Properties
Authors: Ahmad Humayun , Zhang Song , Liu Chih-Ting , Ma Guorong , Azoulay Jason , Gu Xiaodan , Gangishetty Mahesh , Kundu Santanu
Published: October 2022

The electrospinning technique has been considered an attractive route for processing conjugated polymers in a significant quantity for large-scale applications. The processing-structure-property relationship of the electrospinning process for conjugated polymers is not well understood. Here, we report the electrospinning of poly(3-hexylthiophene) (P3HT) for three different molecular weights of P3HT: 31, 58, and 83 kDa. Chloroform was used as a solvent, and a high molecular weight poly(ethylene oxide) (PEO) was utilized to facilitate the processing of P3HT. The electrospinning was performed on the freshly prepared and 24 h aged spinning solutions. The aging of the spinning solution led to the self-assembly of P3HT chains, particularly with dominant H-aggregation for 83 kDa P3HT. The structure development and properties of the fibers were investigated, including the single-fiber electrical conductivity measured using a custom-built setup. The electrical conductivity has been found to be increasing with increasing molecular weight, and as high as a five-fold enhancement in single fiber electrical conductivity was obtained compared to the fiber from the freshly-prepared solution. Despite a 25% PEO concentration in the fibers, the maximum electrical conductivity of a single fiber was found to be ≈2.7 X 10^(-5) S/cm, similar to the pristine P3HT thin films. Our study provides an additional understanding of P3HT structure development in electrospun fibers as a function of polymer molecular weight and processing steps and relates that to fiber properties.
Enzyme-mediated proximity labeling for enrichment of DNA-linked ligands from DNA-encoded libraries
Authors: Cai Bo , Mhetre Amol , Krusemark Casey
Published: October 2022

Herein, we report a selection approach to enrich ligands from DNA-encoded libraries (DELs) based on proximity to an enzymatic tag on the target protein. This method involves uncaging or installation of a biotin purification tag on the DNA construct either through photodeprotection of a protected biotin group using a light emitting protein tag (Nanoluciferase) or by acylation using an engineered biotin ligase (UltraID). This selection does not require purification of the target protein and results in improved recovery and enrichment of DNA-linked ligands. This approach should serve as a general and convenient tool for molecular discovery with DELs.
Ions Salting Out Ions at the Water-Air Interface
Authors: Seki Takakazu , Yu Chun-Chieh , Chiang Kuo-Yang , Yu Xiaoqing , Bonn Mischa , Nagata Yuki
Published: October 2022

In common aqueous systems, including naturally occurring sweet and salt water, as well as tap water, multiple ion species are co-solvated. At the water-air interface, these ions are known to affect chemical reactivity, aerosol formation, climate, and water odor. Yet, the composition of ions at the water interface has remained enigmatic. Here, using surface-specific vibrational spectroscopy, we quantify the relative surface activity of two co-solvated ions in solution. We find that more hydrophobic ions are salted out to the interface in the presence of the hydrophilic ions. This tendency of the salting-out follows the Hofmeister series. Simulations show that the solvation free energy difference between the ions and the intrinsic surface propensity of ions determine the extent of salting-out of ions by other ions. This mechanism provides a unified view of the salting-out of monatomic and polyatomic ions at interfaces of electrolyte solutions with air.
X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates
Authors: Emamian Sahand , Ireland Kendra A. , Purohit Vatsal , McWhorter Kirklin L. , Maximova Olga , Allen Winter , Jensen Scott , Casa Diego , Pushkar Yulia , Davis Katherine
Published: October 2022

Enzyme reactivity is often enhanced by changes in oxidation state, spin state, and metal-ligand covalency of associated metallocofactors. The development of spectroscopic methods for studying these processes coincidentally with structural rearrangements is essential for elucidating metalloenzyme mechanisms. Herein, we demonstrate the feasibility of collecting X-ray emission spectra of metalloenzyme crystals at a 3rd generation synchrotron source. In particular, we report the development of a von Hamos spectrometer for the collection of Fe Kβ emission optimized for analysis of dilute biological samples. We further showcase its application in crystals of the immunosuppressive heme-dependent enzyme indoleamine 2,3-dioxygenase. Spectra from protein crystals in different states were compared with relevant reference compounds. Complementary density functional calculations assessing covalency support our spectroscopic analysis and identify active site conformations that correlate to high- and low-spin states. These experiments validate the suitability of an X-ray emission approach for determining spin states of previously uncharacterized metalloenzyme reaction intermediates.
The effect of pulling and twisting forces on chameleon sequence peptides
Authors: Meadows James , Röder Konstantin
Published: October 2022

Chameleon sequences are amino acid sequences found in several experimental structures in distinct configurations. As such they challenge our understanding of the link between sequence and structure, and provide an interesting target to study the fundamental ideas underlying our understanding of structural competition in proteins. Here, we study the energy landscapes for three such sequences, and interrogate how pulling and twisting forces impact the available structural ensembles. Chameleon sequences do not necessarily exhibit multiple structural ensembles on a multifunnel energy landscape when we consider them in isolation. The application of even small forces leads to drastic changes in the energy landscapes. For pulling forces, we observe sharp transitions from helical to extended structures in a very small span of forces. For twisting forces, the picture is much more complex, and highly dependent on the magnitude and handedness of the applied force as well as the reference angle for the twist. Depending on these parameters, more complex and more simplistic energy landscapes are observed alongside more and less diverse structural ensembles. The impact of even small forces is significant, confirming their likely role in folding events. In addition, small forces exerted by the remaining scaffold of a protein may be sufficient to lead to the adoption of a specific structural ensemble by a chameleon sequence.
Development of a manufacturing process toward the convergent synthesis of the COVID-19 antiviral Ensitrelvir
Authors: Kawajiri Takahiro , Kijima Akihito , Iimuro Atsuhiro , Ohashi Eisaku , Yamakawa Katsuya , Agura Kazushi , Masuda Kengo , Kouki Kensuke , Kasamatsu Koji , Yanagisawa Shuichi , Nakashima Sho , Shibahara Setsuya , Toyota Takashi , Higuchi Takafumi , Suto Takahiro , Oohara Tadashi , Maki Toshikatsu , Sahara Naoto , Fukui Nobuaki , Wakamori Hisayuki , Ikemoto Hidaka , Murakami Hiroaki , Ando Hiroyasu , Hosoya Masahiro , Sato Mizuki , Suzuki Yusuke , Nakagawa Yuta , Unoh Yuto , Hirano Yoichi , Nagasawa Yoshitomo , Goda Satoshi , Ohara Takafumi , Tsuritani Takayuki
Published: October 2022

We describe the development of the practical manufacturing of Ensitrelvir, which was discovered as a SARS-CoV-2 antiviral candidate. Scalable synthetic methods of indazole, 1,2,4-triazole and 1,3,5-triazinone structures were established, and convergent couplings of these fragments enabled the development of a concise and efficient scale-up process to Ensitrelvir. In this process, introducing a meta-cresolyl moiety successfully enhanced the stability of intermediates. Compared to the initial route in the medicinal synthetic stage, the overall yield of the longest linear sequence (six steps) was improved by approximately 7-fold. Furthermore, nine out of the twelve isolated intermediates were crystallized directly from each reaction mixture without any extractive work-up (direct isolation). This led to an efficient and environmentally friendly manufacturing process that minimizes waste of organic solvents, reagents, and processing time. This practical process for manufacturing Ensitrelvir should contribute to protection against COVID-19.
ChemSpacE: Interpretable and Interactive Chemical Space Exploration
Authors: Du Yuanqi , Liu Xian , Shah Nilay , Liu Shengchao , Zhang Jieyu , Zhou Bolei
Published: October 2022

Discovering meaningful molecules in the vast combinatorial chemical space has been a long-standing challenge in many fields from materials science to drug discovery. Recent advances in machine learning, especially generative models, have made remarkable progress and demonstrate considerable promise for automated molecule design. Nevertheless, most molecule generative models remain black-box systems, whose utility is limited by a lack of interpretability and human participation in the generation process. In this work we propose Chemical Space Explorer (ChemSpacE), a simple yet effective method for exploring the chemical space with pre-trained deep generative models. It enables users to interact with existing generative models and inform the molecule generation process. We demonstrate the efficacy of ChemSpacE on the molecule optimization task and the molecule manipulation task in single property and multi-property settings. On the molecule optimization task, the performance of ChemSpacE is on par with previous black-box optimization methods yet is considerably faster and more sample efficient. Furthermore, the interface from ChemSpacE facilitates human-in-the-loop chemical space exploration and interactive molecule design.
A Study Developing Character Strengths in Managing Anxiety Levels of Individuals in Emerging Adulthood
Authors: ÖZBEY DUYGU Ekin , DENİZ M. Engin
Published: October 2022

Character strengths not only increase the well-being of individuals, but also help them to overcome their negative life experiences in a better way. This study aims to increase five-character strengths and at the same time manage anxiety levels of individuals by 13 sessions of a strength-based group psychological counseling program formed by the researchers. 18-21 20 individuals aged between 18 and 21 (60% female, 40% male) from various departments participated in the experimental and control group. Data showed a statistically significant decrease in anxiety levels and an increase in the character strengths of zest for life and hope in the experimental group. Using character strengths as a tool may open a novel way for literature and members of different professions by interdisciplinarity to deal with anxiety. Developmental psychologists, psychological counselors, family counselors, members of the profession who work in parenting education, child development specialists, preschool teachers, and school principals may play vital roles in preventing high anxiety levels at an early life phase. Moreover, psychiatrists, clinical psychologists and psychological counselor specialists may help individuals to maintain their well-being and manage their anxiety in an encouraging atmosphere. In this way, psychologically healthier individuals may constitute healthier societies in the long term.
Predictors of Mathematics Achievement in Pandemic: Academic Grit and Technology Attitude
Authors: ERYİĞİT Kübra , KILIÇ Remzi
Published: October 2022

The purpose of this study is to determine the predictors of mathematics achievement of fourth grade students’ during pandemic by considering academic grit and technology attitude variables. The participants of the study consisted of 246 fourth-grade students studying in public primary schools in Gaziantep province center, Oğuzeli and Şahinbey districts. “Academic Grit Scale”, “Attitude Towards Technology Scale” and “Mathematics Achievement Test” were the tools used to collect data. The results indicated that gender was not the primary factor on mathematics achievement, academic grit and attitude towards technology scores. The academic grit and attitude towards technology are found to be the significant predictors of mathematics achievement and academic grit affects mathematics achievement positively whereas technology attitude affects negatively. In the light of the findings obtained in this study, it could be better to develop activities that support and increase students’ academic grit and to focus on teacher and learner characteristics who integrate technology in their teaching and learning environment, respectively.