Search results for "Computer simulation"
showing 10 items of 1054 documents
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
2005
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force field with an added charge transfer term. Molecular dynamics simulations have been performed for the uranyl ion and up to 400 water molecules. The results show a uranyl ion with five water molecules coordinated in the equatorial plane. The U-O(H(2)O) distance is 2.40 A, which is close to the experimental estimates. A second coordination shell…
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,…
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 …
Virtual reality system for planning minimally invasive neurosurgery
2008
Object The authors report on their experience with a 3D virtual reality system for planning minimally invasive neurosurgical procedures. Methods Between October 2002 and April 2006, the authors used the Dextroscope (Volume Interactions, Ltd.) to plan neurosurgical procedures in 106 patients, including 100 with intracranial and 6 with spinal lesions. The planning was performed 1 to 3 days preoperatively, and in 12 cases, 3D prints of the planning procedure were taken into the operating room. A questionnaire was completed by the neurosurgeon after the planning procedure. Results After a short period of acclimatization, the system proved easy to operate and is currently used routinely for pre…
Nested MWC model describes hydrolysis of GroEL without assuming negative cooperativity in binding
2002
Folding assistance and ATPase activity of GroEL are based on the existence of different conformations. In order to characterise these conformations, published data on steady state ATPase activity in the absence of GroES were reanalysed simultaneously in terms of the Nested MWC model. This model is a hierarchical extension of the symmetry-model of Monod et al. [J. Mol. Biol. 12 (1965) 88]. An unique set of GroEL specific parameters was obtained. This set was supported by comparison of predictions arising from this set of values with experimental data for hydrolysis of ATP in the presence of ADP and ATPgammaS, binding of ATPgammaS and ADP to GroEL in the absence of ATP, and binding of ATP as …
A computational model of postprandial adipose tissue lipid metabolism derived using human arteriovenous stable isotope tracer data
2019
Given the association of disturbances in non-esterified fatty acid (NEFA) metabolism with the development of Type 2 Diabetes and Non-Alcoholic Fatty Liver Disease, computational models of glucose-insulin dynamics have been extended to account for the interplay with NEFA. In this study, we use arteriovenous measurement across the subcutaneous adipose tissue during a mixed meal challenge test to evaluate the performance and underlying assumptions of three existing models of adipose tissue metabolism and construct a new, refined model of adipose tissue metabolism. Our model introduces new terms, explicitly accounting for the conversion of glucose to glyceraldehye-3-phosphate, the postprandial …
Effects of gait speed on stability of walking revealed by simulated response to tripping perturbation
2013
The objective of this work was to study stability of walking over a range of gait speeds by means of muscle-driven simulations. Fast walking has previously been related to high likelihood of falling due to tripping. Various measures of stability have shown different relationships between walking speed and stability. These measures may not be associated with tripping, so it is unclear whether the increase in likelihood of falling is explicable by an increase in instability. Here, stability with respect to a constant tripping perturbation was quantified as the immediate passive response of torso to the perturbation. Subject-specific muscle-driven simulations of eight young healthy subjects wa…
Evolution of lactase persistence: an example of human niche construction
2011
Niche construction is the process by which organisms construct important components of their local environment in ways that introduce novel selection pressures. Lactase persistence is one of the clearest examples of niche construction in humans. Lactase is the enzyme responsible for the digestion of the milk sugar lactose and its production decreases after the weaning phase in most mammals, including most humans. Some humans, however, continue to produce lactase throughout adulthood, a trait known as lactase persistence. In European populations, a single mutation (−13910*T) explains the distribution of the phenotype, whereas several mutations are associated with it in Africa and the Middle …