The gut microbiota is a community of high complexity; its composition changes due to ecological interactions, these are studied to understand the relationship with the human health. External stimuli like the administration of probiotics, prebiotics, or drugs are known to modify these interactions. The high complexity of microbiota composition can be studied by considering pairwise interactions. Pairwise interactions in bacterial communities consider each species' directionality and impact on one another, e.g., commensalism (unidirectional positive interaction) or competition (bidirectional negative interaction). These interactions can either be interspecies or intraspecies. The Lotka-Volterra (LV) model has been implemented to characterize these bacteria interactions, considering the ecological relationship among the different species presented. One of the main challenges is determining the specific interaction parameters in LV structure from experimental data. This study implemented a novel approach based on the sparse identification of nonlinear dynamic method (SINDy). One of the assumptions in SINDy method implies the knowledge of the data derivative structure. To fulfill this requirement, a differential neural network algorithm was implemented. We assessed the performance of this approach considering both a simulated and experimental interspecies scenario. A two-species bacterial LV model was simulated in the initial validation stage, and the resulting kinetic growth data was recorded. This data was utilized for training a differential neural network algorithm, which was used to derive a time-derivative structure for the dataset. After this step, SINDy method was implemented to calculate the interaction parameters. Three conditions were evaluated in intraspecies competition, obtaining an average identification parametric error of less than 2%. For experimental data, parametric analysis results are sensitive to detect the influence of a drug presence over the intraspecies interaction with a reduction of 50% in its typical values.Clinical Relevance- In this study, we devised a strategy to determine how two species of the human gastrointestinal microbiota interact and the impact of drug administration on these interactions.
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http://dx.doi.org/10.1109/EMBC40787.2023.10341078 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
The Effective Fragment Potential (EFP) method, a polarizable quantum mechanics-based force field for describing non-covalent interactions, is utilized to calculate protein-ligand interactions in seven inactive cyclin-dependent kinase 2-ligand complexes, employing structural data from molecular dynamics simulations to assess dynamic and solvent effects. Our results reveal high correlations between experimental binding affinities and EFP interaction energies across all the structural data considered. Using representative structures found by clustering analysis and excluding water molecules yields the highest correlation (R2 of 0.
View Article and Find Full Text PDFPsychotic disorders, such as schizophrenia and bipolar disorder, pose significant diagnostic challenges with major implications on mental health. The measures of resting-state fMRI spatiotemporal complexity offer a powerful tool for identifying irregularities in brain activity. To capture global brain connectivity, we employed information-theoretic metrics, overcoming the limitations of pairwise correlation analysis approaches.
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View Article and Find Full Text PDFJ Inflamm Res
January 2025
Department of Hematology, The First Affiliated Hospital, and College of Clinical Medicine of Henan University of Science and Technology, Luoyang, Henan Province, People's Republic of China.
Background: Sepsis is a severe complication in leukemia patients, contributing to high mortality rates. Identifying early predictors of sepsis is crucial for timely intervention. This study aimed to develop and validate a predictive model for sepsis risk in leukemia patients using machine learning techniques.
View Article and Find Full Text PDFProtein Sci
February 2025
Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, Illinois, USA.
We have developed a portfolio of antibody-based modules that can be prefabricated as standalone units and snapped together in plug-and-play fashion to create uniquely powerful multifunctional assemblies. The basic building blocks are derived from multiple pairs of native and modified Fab scaffolds and protein G (PG) variants engineered by phage display to introduce high pair-wise specificity. The variety of possible Fab-PG pairings provides a highly orthogonal system that can be exploited to perform challenging cell biology operations in a straightforward manner.
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