Search results for " Simulation"
showing 10 items of 4034 documents
Factors affecting basket catheter detection of real and phantom rotors in the atria: A computational study
2018
[EN] Anatomically based procedures to ablate atrial fibrillation (AF) are often successful in terminating paroxysmal AF. However, the ability to terminate persistent AF remains disappointing. New mechanistic approaches use multiple-electrode basket catheter mapping to localize and target AF drivers in the form of rotors but significant concerns remain about their accuracy. We aimed to evaluate how electrode-endocardium distance, far-field sources and inter-electrode distance affect the accuracy of localizing rotors. Sustained rotor activation of the atria was simulated numerically and mapped using a virtual basket catheter with varying electrode densities placed at different positions withi…
Improving Dissolution Behavior and Oral Absorption of Drugs with pH-Dependent Solubility Using pH Modifiers: A Physiologically Realistic Mass Transpo…
2021
Orally dosed drugs must dissolve in the gastrointestinal (GI) tract before being absorbed through the epithelial cell membrane. In vivo drug dissolution depends on the GI tract's physiological conditions such as pH, residence time, luminal buffers, intestinal motility, and transit and drug properties under fed and fasting conditions (Paixao, P. et al. Mol. Pharm. 2018 and Bermejo, et al. M. Mol. Pharm. 2018). The dissolution of an ionizable drug may benefit from manipulating in vivo variables such as the environmental pH using pH-modifying agents incorporated into the dosage form. A successful example is the use of such agents for dissolution enhancement of BCS class IIb (high-permeability,…
Viscosity-mediated negative food effect on oral absorption of poorly-permeable drugs with an absorption window in the proximal intestine: In vitro ex…
2014
Concomitant food intake can diminish oral absorption of drugs with limited permeability and an absorption window in the proximal intestine, due to viscosity-mediated decrease in dosage form disintegration time and drug dissolution rate. Three poorly-permeable drugs (atenolol, metformin hydrochloride, and furosemide) exhibiting negative food effect, and one highly-soluble and highly-permeable (metoprolol tartrate), serving as a negative control, were selected for the study. In vitro and in silico tools were used to evaluate the influence of media viscosity on drug bioperformance under fasted and fed conditions. The obtained results demonstrated that increased medium viscosity in the presence…
Optimized In Silico Modeling of Drug Absorption after Gastric Bypass: The Case of Metformin
2021
Bariatric surgery is an effective treatment for severe obesity and related comorbidities, such as type II diabetes. Gastric bypass surgery shortens the length of the intestine, possibly leading to altered drug absorption. Metformin, a first-line treatment for type II diabetes, has permeability-dependent drug absorption, which may be sensitive to intestinal anatomic changes during bypass surgery, including Roux-en-Y gastric bypass (RYGB). Previous computer simulation data indicate increased metformin absorption after RYGB. In this study, we experimentally determined the region-dependent permeability of metformin, using the rat single-pass intestinal perfusion method (SPIP), which we then imp…
Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome
2019
The tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that …
UV And X-Ray Emission from Impacts of Fragmented Accretion Streams on Classical T Tauri Stars
2016
According to the magnetoshperic accretion scenario, during their evo- lution, Classical T Tauri stars accrete material from their circumstellar disk. The accretion process is regulated by the stellar magnetic eld and produces hot and dense post-shocks on the stellar surface as a result of impacts of the downfalling material. The impact regions are expected to strongly radiate in UV and X-rays. Several lines of evidence support the magnetospheric accretion scenario, especially in optical and infrared bands. However several points still remain unclear as, for instance,where the complex-pro le UV lines originate, or whether and how UV and X-ray emission is produced in the same shock region. Th…
Modeling solid waste decomposition.
2004
The hydrolysis rate coefficients of sorted municipal waste were evaluated from the biochemical methane potential tests using non-linear regression. A distributed mathematical model of anaerobic digestion of rich (food) and lean (non-food) solid wastes with greatly different rates of polymer hydrolysis/acidogenesis was developed to describe the balance between the rates of hydrolysis/acidogenesis and methanogenesis. The model was calibrated using previously published experimental data [Biores. Technol. 52 (1995) 245] obtained upon various initial food waste loadings. Simulations of one- and two-stage digestion systems were carried out. The results showed that initial spatial separation of fo…
The modelling of the cathode sheath of an electrical arc in vacuum
2003
This paper presents a simple model of the fragment in the cathode electrical arc root taking into account the physical phenomena occuring on the cathode surface and the sheath. The goal is the obtainment of characteristics values of the heat flux, the electrons, and atoms density in the sheath. Computation is carried out on a one-dimensional model with a coupling between the equation obtained in the sheath and an enthalpy model of the cathode to describe the temperature evolution. In the modelling, we introduce a friction zone above the sheath edge to characterize the heavy particle interactions. Numerical simulation shows that the ionic friction phenomenon deriving from ion–atom collision …
Global-Local model for guided wave scattering problems with application to defect characterization in built-up composite structures
2020
Abstract Predicting scattering of elastic guided waves in multi-layered solid plates with geometrical and/or material discontinuities is of great interest to many fields, including ultrasonic-based Non-Destructive Testing (NDT) and health monitoring of critical structural components (SHM). The problem is complicated by the multimode and dispersive behaviour of the guided waves. This paper describes a unified Global-Local (GL) approach that is computationally efficient in cases that can be very complex in terms of geometry and/or material properties. One example of this is a composite built-up structure. The proposed GL procedure discretizes the “local” region with the scattering discontinui…
Active Learning for Monitoring Network Optimization
2012
Kernel-based active learning strategies were studied for the optimization of environmental monitoring networks. This chapter introduces the basic machine learning algorithms originated in the statistical learning theory of Vapnik (1998). Active learning is closer to an optimization done using sequential Gaussian simulations. The chapter presents the general ideas of statistical learning from data. It derives the basics of kernel-based support vector algorithms. The active learning framework is presented and machine learning extensions for active learning are described in the chapter. Kernel-based active learning strategies are tested on real case studies. The chapter explores the use of a c…