Optimizing androgen receptor prioritization using high-throughput assay-based activity models by Ronnie Joe Bever, Stephen W. Edwards, Todor Antonijevic, Mark D. Nelms, Caroline Ring, Danni Harris, Scott G. Lynn, David Williams, Grace Chappell, Rebecca Boyles, Susan Borghoff, Kristan J. Markey

“…Introduction: Computational models using data from high-throughput screening assays have promise for prioritizing and screening chemicals for testing under the U.S. …”
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Theoretical and experimental methods for determining the strength characteristics of turbine blades under thermomechanical loading by Євген Олександрович Неманежин, Валерій Миколайович Івко, Юрій Іванович Торба

“…It is concluded that when using exclusively computational methods, it is impossible to reliably estimate the level of stresses and their distribution since the calculations are limited by the boundary conditions, which are set according to the capabilities of a particular computational model. Summing up, it can be noted that it is advisable to start assessing the strength of blades under thermomechanical loading with several series of tests of samples of blade material to study the effect of temperature and power cycles of loads, the effect of the orientation of the load vector concerning the crystallographic orientation of the blade. …”
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Effects of three spontaneous ventilation modes on respiratory drive and muscle effort in COVID-19 pneumonia patients by José Manuel Serrano Simón, Carolina Joya Montosa, Juan Francisco Martínez Carmona, Manuel Jesús Delgado Amaya, Javier Luna Castro, Ashlen Rodríguez Carmona, José Castaño Pérez, Marina Rodríguez Delgado, Guillermo Besso Centeno, José Antonio Benítez Lozano

“…P-SILI has been demonstrated in experimental studies and supported in recent computational models. Different treatment strategies have been proposed according to the phenotype of elastance of the respiratory system (Ers) for patients with COVID-19. …”
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Crystal structures and molecular dynamics simulations of a humanised antibody fragment at acidic to basic pH by Jiazhi Tang, Cheng Zhang, Nuria Codina Castillo, Christophe J. Lalaurie, Xin Gao, Paul A. Dalby, Frank Kozielski

“…Abstract Antibody-fragment (Fab) therapy development has the potential to be accelerated by computational modelling and simulations that predict their target binding, stability, formulation, manufacturability, and the impact of further protein engineering. …”
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Exposure to organophosphate flame retardants and plasticizers is positively associated with wheeze and FeNO and eosinophil levels among school-aged children: The Hokkaido study by Yi Zeng, Houman Goudarzi, Yu Ait Bamai, Rahel Mesfin Ketema, Maarten Roggeman, Fatima den Ouden, Celine Gys, Chihiro Miyashita, Sachiko Ito, Satoshi Konno, Adrian Covaci, Reiko Kishi, Atsuko Ikeda-Araki

“…For the PFR mixtures, a one-quartile increase in all PFRs (OR, 95%CI:1.48, 1.18–1.86) was significantly associated with high FeNO (≥35 ppb) in the qg-computation model. The PFR mixture was positively associated with high FeNO (≥35 ppb) and eosinophil counts (≥300/μL) in the BKMR models. …”
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Intracellular delivery of Parkin-RING0-based fragments corrects Parkin-induced mitochondrial dysfunction through interaction with SLP-2 by Alessandra Zanon, Marianna Guida, Alexandros A. Lavdas, Corrado Corti, Maria Paulina Castelo Rueda, Alessandro Negro, Peter P. Pramstaller, Francisco S. Domingues, Andrew A. Hicks, Irene Pichler

“…We found a preferential binding of SLP-2 to the N-terminal part of Parkin, with a highest affinity for the RING0 domain. Computational modeling based on the crystal structure of Parkin protein predicted several potential binding sites for SLP-2 within the Parkin RING0 domain. …”
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A detailed molecular network map and model of the NLRP3 inflammasome by Marcus Krantz, Marcus Krantz, Daniel Eklund, Daniel Eklund, Eva Särndahl, Eva Särndahl, Alexander Hedbrant, Alexander Hedbrant

“…Here, we provide such an overview as a resource to researchers working in or entering the field, as well as a computational model that allows for evaluating and explaining the function of the NLRP3 inflammasome system from the current molecular knowledge. …”
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Simulation of Water Influx and Gasified Gas Transport during Underground Coal Gasification with Controlled Retracting Injection Point Technology by Yanpeng Chen, Tianduoyi Wang, Jinhua Zhang, Mengyuan Zhang, Junjie Xue, Juntai Shi, Yongshang Kang, Shengjie Li

“…In this study, a geological model is first established using the computer modeling group (CMG), a commercial software package for reservoir simulation. …”
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Individual and mixture associations of perfluoroalkyl substances on liver function biomarkers in the Canadian Health Measures Survey by Michael M. Borghese, Chun Lei Liang, James Owen, Mandy Fisher

“…We also did not observe consistent associations for PFDA and PFUDA or with total bilirubin. In quantile g-computation models, each simultaneous one-quartile increase in the PFAS mixture was positively associated with AST (7.5% higher; 95%CI: 4.0, 10.4), GGT (9.7% higher; 95%CI: 1.7, 17.0), and ALP (2.8% higher; 95%CI: 0.5, 5.4). …”
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Cellular mechanisms underlying carry-over effects after magnetic stimulation by Hui Ye, Maria Dima, Vincent Hall, Jenna Hendee

“…Here, we investigated carry-over effects at the cellular level, using the combination of micro-magnetic stimulation (µMS), electrophysiology, and computation modeling. We found that high frequency magnetic stimulation could lead to immediate neural inhibition in ganglion neurons from Aplysia californica, as well as persistent, carry-over inhibition after withdrawing the magnetic stimulus. …”
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Forelimb muscle and joint actions in Archosauria: insights from Crocodylus johnstoni (Pseudosuchia) and Mussaurus patagonicus (Sauropodomorpha) by Alejandro Otero, Vivian Allen, Diego Pol, John R. Hutchinson

“…We present biomechanical computer models of two locomotor extremes within Archosauria in an analysis of joint ranges of motion and the moment arms of the major forelimb muscles in order to quantify biomechanical differences between more sprawling, pseudosuchian (represented the crocodile Crocodylus johnstoni) and more erect, dinosaurian (represented by the sauropodomorph Mussaurus patagonicus) modes of forelimb function. …”
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Heat transfer in three dimensional micropolar based nanofluid with electromagnetic waves in the presence of eukaryotic microbes by Syed Modassir Hussain, Aaqib Majeed, Nouman Ijaz, Abdoalrahman S.A. Omer, Ilyas Khan, Mohamed Medani, Nidhal Ben Khedher

“…The significance of the current investigations is to develop a steady 3D computational model for the magnetic field hydrodynamics micropolar nanofluid along with the Buongiorno model which incorporates Brownian motion and thermophoretic diffusion effects to describe the heat transfer enhancement of micropolar nanofluid. …”
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A generalized covariate-adjusted top-scoring pair algorithm with applications to diabetic kidney disease stage classification in the Chronic Renal Insufficiency Cohort (CRIC) Study by Brian Kwan, Tobias Fuhrer, Daniel Montemayor, Jeffery C. Fink, Jiang He, Chi-yuan Hsu, Karen Messer, Robert G. Nelson, Minya Pu, Ana C. Ricardo, Hernan Rincon-Choles, Vallabh O. Shah, Hongping Ye, Jing Zhang, Kumar Sharma, Loki Natarajan

“…Abstract Background The growing amount of high dimensional biomolecular data has spawned new statistical and computational models for risk prediction and disease classification. …”
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A Novel Cryptic Clostridial Peptide That Kills Bacteria by a Cell Membrane Permeabilization Mechanism by Monika Szadkowska, Michal Olewniczak, Anna Kloska, Elzbieta Jankowska, Malgorzata Kapusta, Bartosz Rybak, Dariusz Wyrzykowski, Wioletta Zmudzinska, Artur Gieldon, Aleksandra Kocot, Anna-Karina Kaczorowska, Lukasz Nierzwicki, Joanna Makowska, Tadeusz Kaczorowski, Magdalena Plotka

“…Experimental data and computational modeling showed that this peptide forms transmembrane pores, directly engaging the negatively charged phospholipids of the bacterial cell membrane. …”
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Hospital mortality of blunt abdominal aortic injury (BAAI): a systematic review and meta-analysis by Mingxuan Li, Yu Yan, Chaonan Wang, Haixia Tu

“…Various methods were used to determine the sources of heterogeneity and to analyse the sensitivity of the computation model. Results Of the 2147 references screened, 5 studies that involved 1593 patients met the selection criteria and were included. …”
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N-Glycosylation Site Analysis of Citrullinated Antigen-Specific B-Cell Receptors Indicates Alternative Selection Pathways During Autoreactive B-Cell Development by Rochelle D. Vergroesen, Linda M. Slot, Barbera D. C. van Schaik, Marvyn T. Koning, Theo Rispens, Antoine H. C. van Kampen, Antoine H. C. van Kampen, René E. M. Toes, Hans U. Scherer

“…IgG sequences of 12 healthy donors were used as control. Computational modeling of the germinal center reaction (CLONE algorithm) was used with the germline counterparts of ACPA-IgG heavy chain (HC) sequences to simulate the germinal center response. …”
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3399 Systematically Integrating Microbiomes and Exposomes for Translational Research by Ram Gouripeddi, Andrew Miller, Karen Eilbeck, Katherine Sward, Julio C. Facelli

“…Due to the heterogeneity in microbiome and exposome data, we aligned them along a conceptual representation of different data used in translational research; microbiomes being biospecimen-derived, and exposomes being a combination of sensor measurements, surveys and computationally modelled data. We performed a review of literature describing microbiome data, metadata, and semantics [4–15], along with existing datasets [16] and developed an initial metadata model. …”
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Phenolic Constituents from <i>Wendlandia tinctoria</i> var. <i>grandis</i> (Roxb.) DC. Stem Deciphering Pharmacological Potentials against Oxidation, Hyperglycemia, and Diarrhea: P... by Mamtaz Farzana, Md. Jamal Hossain, Ahmed M. El-Shehawi, Md. Al Amin Sikder, Mohammad Sharifur Rahman, Muhammad Abdullah Al-Mansur, Sarah Albogami, Mona M. Elseehy, Arpita Roy, M. Aftab Uddin, Mohammad A. Rashid

“…Furthermore, the computational modeling study supported the current in vitro and in vivo findings, and the isolated constituents had a higher or comparable binding affinity for glutathione reductase and urase oxidase enzymes, glucose transporter 3 (GLUT 3), and kappa-opioid receptor, inferring potential antioxidant, hypoglycemic, and antidiarrheal properties, respectively. …”
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Lessons Learned From Interdisciplinary Efforts to Combat COVID-19 Misinformation: Development of Agile Integrative Methods From Behavioral Science, Data Science, and Implementation... by Sahiti Myneni, Paula Cuccaro, Sarah Montgomery, Vivek Pakanati, Jinni Tang, Tavleen Singh, Olivia Dominguez, Trevor Cohen, Belinda Reininger, Lara S Savas, Maria E Fernandez

“…The linking of theoretical constructs underlying health behaviors to COVID-19–related social media interactions through semantic and syntactic features using our computational models has revealed frequent interaction typologies in factual and misleading COVID-19 posts and indicated significant differences in network metrics such as degree. …”
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Per- and polyfluoroalkyl substances in umbilical cord serum and body mass index trajectories from birth to age 10 years: Findings from a longitudinal birth cohort (SMBCS) by Yiming Dai, Jiming Zhang, Zheng Wang, Jiayun Ding, Sinan Xu, Boya Zhang, Jianqiu Guo, Xiaojuan Qi, Xiuli Chang, Chunhua Wu, Zhijun Zhou

“…To estimate the associations of cord serum PFAS levels with BMI trajectories and longitudinal changes in BMI, logistic regression models, linear mixed models, Bayesian kernel machine regression, and quantile-based g-computation models (QGC) were used. Results: The median concentrations of 10 PFAS congeners included in statistical analysis ranged from 0.047 to 3.623 μg/L. …”
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