Search results for "Computer simulation"
showing 10 items of 1054 documents
Modelling the spatial and temporal constrains of the GABAergic influence on neuronal excitability
2021
GABA (γ-amino butyric acid) is an inhibitory neurotransmitter in the adult brain that can mediate depolarizing responses during development or after neuropathological insults. Under which conditions GABAergic membrane depolarizations are sufficient to impose excitatory effects is hard to predict, as shunting inhibition and GABAergic effects on spatiotemporal filtering of excitatory inputs must be considered. To evaluate at which reversal potential a net excitatory effect was imposed by GABA (EGABAThr), we performed a detailed in-silico study using simple neuronal topologies and distinct spatiotemporal relations between GABAergic and glutamatergic inputs. These simulations revealed for GABAe…
Predicting Lung Deposition of Extrafine Inhaled Corticosteroid-Containing Fixed Combinations in Patients with Chronic Obstructive Pulmonary Disease U…
2021
Background: Functional respiratory imaging (FRI) is a computational fluid dynamics-based technique using three-dimensional models of human lungs and formulation profiles to simulate aerosol deposition. Methods: FRI was used to evaluate lung deposition of extrafine beclomethasone dipropionate (BDP)/formoterol fumarate (FF)/glycopyrronium bromide (GB) and extrafine BDP/FF delivered through pressurized metered dose inhalers and to compare results with reference gamma scintigraphy data. FRI combined high-resolution computed tomography scans of 20 patients with moderate-to-severe chronic obstructive pulmonary disease (mean forced expiratory volume in 1 second 42% predicted) with in silico comput…
Assessment of the fundamental flexural guided wave in cortical bone by an ultrasonic axial-transmission array transducer
2013
Abstract The fundamental flexural guided wave (FFGW), as modeled, for example, by the A0 Lamb mode, is a clinically useful indicator of cortical bone thickness. In the work described in this article, we tested so-called multiridge-based analysis, based on the crazy climber algorithm and short-time Fourier transform, for assessment of the FFGW component recorded by a clinical array transducer featuring a limited number of elements. Methods included numerical finite-element simulations and experiments in bone phantoms and human radius specimens ( n = 41). The proposed approach enabled extraction of the FFGW component and determination of its group velocity. This group velocity was in good ag…
Intravascular pillars and pruning in the extraembryonic vessels of chick embryos.
2010
To investigate the local mechanical forces associated with intravascular pillars and vessel pruning, we studied the conducting vessels in the extraembryonic circulation of the chick embryo. During the development days 13-17, intravascular pillars and blood flow parameters were identified using fluorescent vascular tracers and digital time-series video reconstructions. The geometry of selected vessels was confirmed by corrosion casting and scanning electron microscopy. Computational simulations of pruning vessels suggested that serial pillars form along pre-existing velocity streamlines; blood pressure demonstrated no obvious spatial relationship with the intravascular pillars. Modeling a Re…
Semiflexible macromolecules in quasi-one-dimensional confinement: Discrete versus continuous bond angles
2015
The conformations of semiflexible polymers in two dimensions confined in a strip of width D are studied by computer simulations, investigating two different models for the mechanism by which chain stiffness is realized. One model (studied by molecular dynamics) is a bead-spring model in the continuum, where stiffness is controlled by a bond angle potential allowing for arbitrary bond angles. The other model (studied by Monte Carlo) is a self-avoiding walk chain on the square lattice, where only discrete bond angles (0° and ±90°) are possible, and the bond angle potential then controls the density of kinks along the chain contour. The first model is a crude description of DNA-like biopolymer…
Computational Fluid Dynamics Simulation of Hydrodynamics and Stresses in the PhEur/USP Disintegration Tester Under Fed and Fasted Fluid Characteristi…
2015
ABSTRACT: Disintegration of oral solid dosage forms is a prerequisite for drug dissolution and absorption and is to a large extent dependent on the pressures and hydrodynamic conditions in the solution that the dosage form is exposed to. In this work, the hydrodynamics in the PhEur/USP disintegration tester were investigated using computational fluid dynamics (CFD). Particle image velocimetry was used to validate the CFD predictions. The CFD simulations were performed with different Newtonian and non-Newtonian fluids, representing fasted and fed states. The results indicate that the current design and operating conditions of the disintegration test device, given by the pharmacopoeias, are n…
Prediction of tyrosinase inhibition activity using atom-based bilinear indices.
2007
A set of novel atom-based molecular fingerprints is proposed based on a bilinear map similar to that defined in linear algebra. These molecular descriptors (MDs) are proposed as a new means of molecular parametrization easily calculated from 2D molecular information. The nonstochastic and stochastic molecular indices match molecular structure provided by molecular topology by using the kth nonstochastic and stochastic graph-theoretical electronic-density matrices, M(k) and S(k), respectively. Thus, the kth nonstochastic and stochastic bilinear indices are calculated using M(k) and S(k) as matrix operators of bilinear transformations. Chemical information is coded by using different pair com…
Statistical and systematic errors in Monte Carlo sampling
1991
We have studied the statistical and systematic errors which arise in Monte Carlo simulations and how the magnitude of these errors depends on the size of the system being examined when a fixed amount of computer time is used. We find that, depending on the degree of self-averaging exhibited by the quantities measured, the statistical errors can increase, decrease, or stay the same as the system size is increased. The systematic underestimation of response functions due to the finite number of measurements made is also studied. We develop a scaling formalism to describe the size dependence of these errors, as well as their dependence on the “bin length” (size of the statistical sample), both…
Optimized analysis of the critical behavior in polymer mixtures from Monte Carlo simulations
1992
A complete outline is given for how to determine the critical properties of polymer mixtures with extrapolation methods similar to the Ferrenberg-Swendsen techniques recently devised for spin systems. By measuring not only averages but the whole distribution of the quantities of interest, it is possible to extrapolate the data obtained in only a few simulations nearT c over the entire critical region, thereby saving at least 90% of the computer time normally needed to locate susceptibility peaks or cumulant intersections and still getting more precise results. A complete picture of the critical properties of polymer mixtures in the thermodynamic limit is then obtained with finite-size scali…
Spectroscopic ellipsometry applied to phase transitions in solids: possibilities and limitations
2009
The possibilities of in situ spectroscopic ellipsometry applied to phase transitions investigation in oxide thin films and crystals are examined in this work, along with the use of various parameters calculated from ellipsometric data (band gap energy Eg, refractive index n and surface roughness) together with the directly measured main ellipsometric angles psi and Delta, for the detection of phase transitions. The efficiency of spectroscopic ellipsometry on "surface" phase transition and its sensitivity to surface defects are also demonstrated.