Background: A number of algorithms for steady state analysis of metabolic networks have been developed over the years. Of these, Elementary Mode Analysis (EMA) has proven especially useful. Despite its low user-friendliness, METATOOL as a reliable high-performance implementation of the algorithm has been the instrument of choice up to now. As reported here, the analysis of metabolic networks has been improved by an editor and analyzer of metabolic flux modes. Analysis routines for expression levels and the most central, well connected metabolites and their metabolic connections are of particular interest.
Results: YANA features a platform-independent, dedicated toolbox for metabolic networks with a graphical user interface to calculate (integrating METATOOL), edit (including support for the SBML format), visualize, centralize, and compare elementary flux modes. Further, YANA calculates expected flux distributions for a given Elementary Mode (EM) activity pattern and vice versa. Moreover, a dissection algorithm, a centralization algorithm, and an average diameter routine can be used to simplify and analyze complex networks. Proteomics or gene expression data give a rough indication of some individual enzyme activities, whereas the complete flux distribution in the network is often not known. As such data are noisy, YANA features a fast evolutionary algorithm (EA) for the prediction of EM activities with minimum error, including alerts for inconsistent experimental data. We offer the possibility to include further known constraints (e.g. growth constraints) in the EA calculation process. The redox metabolism around glutathione reductase serves as an illustration example. All software and documentation are available for download at http://yana.bioapps.biozentrum.uni-wuerzburg.de.
Conclusion: A graphical toolbox and an editor for METATOOL as well as a series of additional routines for metabolic network analyses constitute a new user-friendly software for such efforts.
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http://dx.doi.org/10.1186/1471-2105-6-135 | DOI Listing |
BMC Nephrol
January 2025
Medical Department III, Division of Nephrology, University Hospital Leipzig, Leipzig, Germany.
Background: Rhabdomyolysis is frequently associated with acute kidney injury (AKI). Due to the nephrotoxic properties of myoglobin, its rapid removal is relevant. If kidney replacement therapy (KRT) is necessary for AKI, a procedure with effective myoglobin elimination should be preferred.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay UMR 8214, 91405 Orsay, France.
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during atom surface collision. In our previous work [Shi, L.; 2023, 159, 194102], starting from a cell with 24 carbon atoms treated periodically, we have achieved quantum dynamics (QD) simulations with a reduced-dimensional model (15D) and a simulation in full dimensionality (75D).
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention (LAP3), National Observations and Research Station for Wetland Ecosystems of the Yangtze Estuary, Department of Environmental Science & Engineering, Fudan University, Shanghai 200438, China.
Nitrogen-containing organic compounds (NOCs) in frost serve as a critical pathway for atmospheric nitrogen deposition, significantly impacting the biogeochemical cycles of nitrogen. However, the molecular characteristics of NOCs in frost and their deposition fluxes are scarcely studied. In this work, frost samples, collected in rural Northeast China in the winter of 2023, were analyzed using nontargeted ultrahigh performance liquid chromatography-orbitrap mass spectrometry (UHPLC-Orbitrap MS) to reveal their content in nitrogen-containing organic compounds (NOCs) and explore their wet deposition fluxes.
View Article and Find Full Text PDFISA Trans
December 2024
Electrical Engineering Department, Faculty of Engineering, Minia University, Minia 61111, Egypt. Electronic address:
The paper presents a new sensor-less voltage and frequency control method for a stand-alone doubly-fed induction generator (DFIG) feeding an isolated load. The proposed control approach directly regulates the magnitude and angle of the rotor-flux vector rather than controlling rotor currents or voltages as in classic field oriented control (FOC). To accurately regulate the magnitude and frequency of stator voltage, two separate closed-loop based PI regulators are employed to evaluate the reference signals of the rotor flux vector magnitude and angle, respectively.
View Article and Find Full Text PDFSci Rep
December 2024
Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, ul. Słoneczna 54, 10-710, Olsztyn, Poland.
A theoretical investigation of spin-orbit coupling effect on magnetotransport of a monolayer graphene system having the geometry of Aharonov-Bohm interferometer is presented. The spin-orbit interaction is considered in the form of Rashba spin-orbit (RSO) coupling. The problem is studied within atomistic tight-binding approximation in combination with non-equilibrium Green's functions formalism.
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