We describe here a rigorous and accurate model for the simulation of three-dimensional deformable particles (DPs). The method is very versatile, easily simulating various types of deformable particles such as vesicles, capsules, and biological cells. Each DP is resolved explicitly and advects within the surrounding Newtonian fluid. The DPs have a preferred rest shape (e.g., spherical for vesicles, or biconcave for red blood cells). The model uses a classic hybrid system: an Eulerian approach is used for the Navier-Stokes solver (the lattice Boltzmann method) and a Lagrangian approach for the evolution of the DP mesh. Coupling is accomplished through the lattice Boltzmann velocity field, which transmits force to the membranes of the DPs. The novelty of this method resides in its ability (by design) to simulate a large number of DPs within the bounds of current computational limitations: our simple and efficient approach is to (i) use the lattice Boltzmann method because of its acknowledged efficiency at low Reynolds number and its ease of parallelization, and (ii) model the DP dynamics using a coarse mesh (approximately 500 nodes) and a spring model constraining (if necessary) local area, total area, cell volume, local curvature, and local primary stresses. We show that this approach is comparable to the more common - yet numerically expensive - approach of membrane potential function, through a series of quantitative comparisons. To demonstrate the capabilities of the model, we simulate the flow of 200 densely packed red blood cells - a computationally challenging task. The model is very efficient, requiring of the order of minutes for a single DP in a 50 microm x 40 microm x 40 microm simulation domain and only hours for 200 DPs in 80 microm x 30 microm x 30 microm . Moreover, the model is highly scalable and efficient compared to other models of blood cells in flow, making it an ideal and unique tool for studying blood flow in microvessels or vesicle or capsule flow (or a mixture of different particles). In addition to directly predicting fluid dynamics in complex suspension in any geometry, the model allows determination of accurate, empirical rules which may improve existing macroscopic, continuum models.
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http://dx.doi.org/10.1103/PhysRevE.75.066707 | DOI Listing |
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 11 Arany Janos str., 400028 Cluj-Napoca, Romania. Electronic address:
Novel (N-arylamino)phenothiazinium dyes containing meta-substituted-arylamine auxochrome units were successfully obtained by applying a sonochemical protocol designed for a more efficient energy usage in the preparation of methylene blue (MB) analogues. Single crystal X-ray diffraction analysis revealed the spatial arrangement in aggregated crystalline state of (N-(meta-bromoaryl)amino)phenothiazinium dye with minor variances induced by the nature of the halogenide counterion (iodide or chloride). The optical UV-vis properties of the novel (N-arylamino)phenothiazinium dyes were comparable to those of the parent MB, with the longest wavelength absorption maxima situated in the visible range (640-680 nm), large molar extinction coefficients (log ε = 4.
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March 2024
Department of Biochemistry and Molecular Biology, Miller School of Medicine, University of Miami, Miami, FL 33136, USA.
Physiol Res
March 2024
Institute of Experimental Endocrinology, Biomedical Research Center, Slovak Academy of Sciences, Bratislava, Slovak Republic. and Institute of Neuroimmunology, Slovak Academy of Sciences, Bratislava, Slovak Republic.
Angiotensin-converting enzyme 2 (ACE2), one of the key enzymes of the renin-angiotensin system (RAS), plays an important role in SARS-CoV-2 infection by functioning as a virus receptor. Angiotensin peptides Ang I and Ang II, the substrates of ACE2, can modulate the binding of SARS-CoV-2 Spike protein to the ACE2 receptor. In the present work, we found that co incubation of HEK-ACE2 and Vero E6 cells with the SARS-CoV-2 Spike pseudovirus (PVP) resulted in stimulation of the virus entry at low and high micromolar concentrations of Ang I and Ang II, respectively.
View Article and Find Full Text PDFJ Inorg Biochem
February 2024
College of Pharmacy, University of New Mexico, Albuquerque, NM 87131, USA; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. Electronic address:
Neuronal nitric oxide synthase (nNOS) is regulated by phosphorylation in vivo, yet the underlying biochemical mechanisms remain unclear, primarily due to difficulty in obtaining milligram quantities of phosphorylated nNOS protein; detailed spectroscopic and rapid kinetics investigations require purified protein samples at a concentration in the range of hundreds microM. Moreover, the functional diversity of the nNOS isoform is linked to its splice variants. Also of note is that determination of protein phosphorylation stoichiometry remains as a challenge.
View Article and Find Full Text PDFJ Steroid Biochem Mol Biol
September 2023
Institute of Biochemistry and Molecular Genetics, Faculty of Medicine, University of Ljubljana, 1000 Ljubljana, Slovenia. Electronic address:
Hormone-dependent cancers such as breast, uterine, and ovarian cancers account for more than 35% of all cancers in women. Worldwide, these cancers occur in more than 2.7 million women/year and account for 22% of cancer-related deaths/year.
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