Expanding automated multiconformer ligand modeling to macrocycles and fragments by Jessica Flowers, Nathaniel Echols, Galen J Correy, Priyadarshini Jaishankar, Takaya Togo, Adam R Renslo, Henry van den Bedem, James S Fraser, Stephanie A Wankowicz

“…However, ligands can retain some degree of conformational flexibility even when bound to a receptor. In the Protein Data Bank, a small number of ligands have been modeled with distinct alternative conformations that are supported by macromolecular X-ray crystallography density maps. …”
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Utilization of Ultrasonic-Assisted Extraction for Bioactive Compounds from Floral Sources by Sepidar Seyyedi-Mansour, Pauline Donn, Maria Carpena, Franklin Chamorro, Paula Barciela, Ana Perez-Vazquez, Ana Olivia S. Jorge, Miguel A. Prieto

“…The findings also highlight the importance of parameter optimization, as variations in solvent concentration and ultrasonic intensity can affect the structural integrity of extracted compounds. In conclusion, this communication has emphasized the significance of UAE technologies and presented recent research and updated data on their contribution to obtaining bioactive compounds from plant-based materials, particularly flowers.…”
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Migration, Urbanism and Health: Moving Toward Systems-Informed Policy and Practice [version 2; peer review: 1 approved, 2 approved with reservations] by Karen Lau, Furio Honsell, Sally Hargreaves, Rita Sà Machado, Palmira Immordino, Cathy Zimmerman, Anna Ziersch, Yang Xiao, Irene Torres, Stefania Pascut

“…However, to optimize policy responses and improve urban health outcomes, more robust data and evidence on the health risks and outcomes of migrants, as well as the structural drivers of migration, are needed. …”
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Establishing Effective Patient Engagement Through a Terms of Reference to Foster Inclusivity and Empowerment in Research: Example From a Healthcare Transition Quality Indicators Pr... by Sarah E. P. Munce, Tomisin John, Dorothy Luong, Sarah Mooney, Lisa Stromquist, Kyle Chambers, Marilyn Crabtree, Sanober Diaz, Gina Dimitropoulos, Megan Henze, Amanda Higgins, Elaine Li, Samadhi Mora Severino, Melanie Penner, Jacklynn Pidduck, Michelle Wan, Laura Williams, Darryl Yates, Alene Toulany

“…While engagement improves data collection and empowerment, ineffective engagement can lead to negative outcomes. …”
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Digital Multidomain Lifestyle Intervention for Community-Dwelling Older Adults: A Mixed Methods Evaluation by Renato Mattli, Manuel Weber, Manuel Weber, Manuel Weber, Anja Maria Raab, Anja Maria Raab, Karin Haas, Karin Haas, Albrecht Vorster, Albrecht Vorster, Kai-Uwe Schmitt, Kai-Uwe Schmitt

“…We delivered online questionnaires before and after the intervention, collected app usage data and conducted semi-structured interviews.ResultsOne hundred eight older adults participated in the study. …”
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A Systematic Review and Meta-Analysis on the Prevalence of Variants in the Pancreaticobiliary Duct Junction and Its Association with Cancer by Juan José Valenzuela-Fuenzalida, Antonia Beas-Gambi, Josefa Matta-Leiva, Daniela Martínez-Hernández, Daniel Milos, Mathias Orellana-Donoso, Alejandra Suazo Santibáñez, Alejandro Bruna-Mejias, Andres Sebastian Riveros, Alvaro Becerra-Farfan, Juan Sanchis-Gimeno, Héctor Gutierrez-Espinoza, Carlos Bastidas-Caldes

“…<b>Results:</b> Two authors independently performed the search, study selection, data extraction, and assessed the methodological quality with an assurance tool for anatomical studies (AQUA). …”
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A Metabolomic Strategy to Screen the Prototype Components and Metabolites of Shuang-Huang-Lian Injection in Human Serum by Ultra Performance Liquid Chromatography Coupled with Quad... by Mingxing Guo, Baosheng Zhao, Haiyu Liu, Li Zhang, Long Peng, Lingling Qin, Zhixin Zhang, Jian Li, Chengke Cai, Xiaoyan Gao

“…This identification and structural elucidation of the chemical compounds provided essential data for further pharmacological and pharmacokinetics study of SHLI.…”
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The Impact of Dual-Career Support Systems on Perceived Barriers Among European Student-Athletes with Disabilities by Alejandro Leiva-Arcas, Raquel Vaquero-Cristóbal, Lourdes Meroño, María José Maciá-Andreu, Juan Alfonso García-Roca, Lucía Abenza-Cano, Antonino Manuel Almeida-Pereira, Laura Capranica, Tom Comyns, Aura Bota, Amaia Ramírez-Muñoz, Luis Maicas-Pérez, Emanuele Isidori, Antonio Sánchez-Pato

“…In conclusion, when a country’s educational system does not have structured support systems for dual careers, student-athletes perceive more barriers, regardless of their sporting level.…”
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Areas for Improvement and Barriers Identified in Measuring the Quality of Nursing Care: Perceptions of Patients and Professionals by Maria Consuelo Company-Sancho, Manuel Rich-Ruiz, Marta Guillen Toledano, Luis-Miguel Cairós-Ventura, Josefa D. Gil Perez, Ana María de Pascual y Medina, María Pilar Peláez Alba, Ana Isabel Barreno Estévez, María Emma Alonso Poncelas, Carolina Rodríguez Orihuela, Pedro Ruyman Brito-Brito

“…The data were analysed thematically using the Braun and Clarke process. …”
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Echocardiographic Assessment of Embryonic and Fetal Mouse Heart Development: A Focus on Haemodynamics and Morphology by Nathan D. Hahurij, Emmeline E. Calkoen, Monique R. M. Jongbloed, Arno A. W. Roest, Adriana C. Gittenberger-de Groot, Robert E. Poelmann, Marco C. De Ruiter, Conny J. van Munsteren, Paul Steendijk, Nico A. Blom

“…Currently, studies on animal models mainly focus on cardiac morphology and the availability of hemodynamic data, especially of the right heart half, is limited. …”
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Future Open Networks Cross-Domain Cognitive Orchestration: A Novel Design Paradigm by Saptarshi Ghosh, Hamid Asgari, Darryl Hond, Konstantinos Antonakoglou, Ioannis Mavromatis, Noel Butler, Rasheed Hussain, Shah Zeb, Kostas Katsaros, Shadi Moazzeni, David Tee, Gabriele Incorvaia, Dimitra Simeonidou

“…Future Open Networks (FONs) are envisioned as large-scale, decentralised, and data-driven systems designed with open interfaces and interoperable standards to deliver diverse services and applications. …”
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Health of Black and LGBTQIA+ Populations in Health EDUCATION: A Scoping Review Protocol by Bruno Pereira da Silva, Patrícia de Carvalho Nagliate, Gabriel da Silva Brito, Danilo Bonfim de Queiroz, Ana Paula de Morais e Oliveira, Célia Alves Rozendo, Danielly Santos dos Anjos Cardoso, Roberto Ariel Abeldaño Zuñiga, Paula Cristina Pereira da Costa, Maria Giovana Borges Saidel, Eduardo Sodre de Souza, Débora de Souza Santos

“…Two independent reviewers will screen the studies and extract data using a form specifically developed for this purpose. …”
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Espiritualidade como recurso terapêutico no ambulatório de cardiologia [Spirituality as a therapeutic resource in the cardiology outpatient clinic] [La espiritualidad como recurso... by Janaína Mengal Gomes Fabri, Eliane Ramos Pereira, Celia Caldeira Fonseca Kestenberg, Rose Mary Costa Rosa Andrade Silva, Isadora Pinto Flores, Angelica Yolanda Bueno Bejarano Vale de Medeiros

“…The study was approved by the research ethics committee. Results: the data were organized into two categories: “If God exists, why did he do this to me?” …”
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The Application of a Joint Distribution of Significant Wave Heights and Peak Wave Periods in the Northwestern South China Sea by Gongpeng Liu, Qunan Ouyang, Zhanyuan He, Na Zhang

“…This wave model has been extensively validated against field data and was run from 1979 to 2020 to generate long enough one-hourly <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>H</mi></mrow><mrow><mi>s</mi></mrow></msub></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>p</mi></mrow></msub></mrow></semantics></math></inline-formula>. …”
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Druggable proteins of Alistipes reveal promising antimicrobial targets against chronic intestinal inflammation by Saman Sohail, Ayesha Wisal, Sobia Rana, Rao Muhammad Abid Khan, Asad Ullah, Farooq-Ahmad Khan, Muhammad Irfan, Muhammad Imran, Paulo V. S. D. Carvalho, Renato Rozental, Farzana Shaheen, Farzana Shaheen, Syed Shah Hassan, Syed Shah Hassan

“…ADMET profiling for best hits and MD simulation for apo/complex structures were performed, followed by physicochemical and pharmacokinetic evaluation and complex stabilities.Results and DiscussionA set of 39 potential proteins was drastically reduced to only two targets after sequential data mining. …”
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Characteristics of shale reservoir development under the influence of sedimentary differentiation: A case study of the Cambrian Qiongzhusi Formation in the Deyang-Anyue rift trough... by Wenyi Chen, Bo Wang, Zhenxue Jiang, Dandan Wang, Hui Long, Wenlei Liu, Dadong Liu

“…This study adopts a multidisciplinary approach to investigating this issue that integrates core analysis, well-log interpretations, and geochemical data. Through systematic comparisons conducted using X-ray diffraction mineralogy, organic carbon quantification, and spontaneous imbibition experiments, we characterize the mineral assemblages, organic geochemical signatures, and pore structures found across the three structural domains of the Deyang–Anyue Rift Trough. …”
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Impact of Sleeve Gastrectomy on Body Weight and Food Intake Regulation in Diet-Induced Obese Mice by Sandra Lucinei Balbo, Gabriela Moreira Soares, Joseane Morari, Antonio Machado Felisberto, Jean Franciesco Vettorazzi, Gabriela Alves Bronczek, Maria Lúcia Bonfleur, Everardo Magalhães Carneiro, Antonio Carlos Boschero, Lício Augusto Velloso

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Results of the tectonic stress study of the Northern Eurasia regions by L. A. Sim, A. V. Marinin, G. V. Bryantseva, N. A. Gordeev

“…Our studies provide the data on spacious ‘white spots’ in the modern stress maps ofNorthern Eurasia. …”
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Pressure tuning of competing interactions on a honeycomb lattice by Piyush Sakrikar, Bin Shen, Eduardo H. T. Poldi, Faranak Bahrami, Xiaodong Hu, Eric M. Kenney, Qiaochu Wang, Kyle W. Fruhling, Chennan Wang, Ritu Gupta, Rustem Khasanov, Hubertus Luetkens, Stuart A. Calder, Adam A. Aczel, Gilberto Fabbris, Russell J. Hemley, Kemp W. Plumb, Ying Ran, Philipp Gegenwart, Alexander A. Tsirlin, Daniel Haskel, Michael J. Graf, Fazel Tafti

“…Using a combined analysis of x-ray data and first-principles calculations, we find that pressure modifies the bond angles in a way that increases the ∣K/J∣ ratio and thereby suppresses T N. …”
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Evaluation Method for Artificial Reefs Based on Multi-Object Tracking by Zuli Wu, Yifan Song, Xuesen Cui, Shengmao Zhang, Weimin Quan, Yongchuang Shi, Xinquan Xiong, Penglong Li

“…Artificial reefs (ARS) are structures placed in the ocean, and their posture and position affect the placement effect of the reef. …”
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