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At least 1,225 records · Page 68Linked to original sources
PubMed1994

Mercury toxicokinetics in Wistar rats exposed to elemental mercury vapour: modeling and computer simulation.

The kinetics of total mercury (Hg) absorption, distribution and elimination in Wistar rats exposed for long periods to elemental mercury vapour (Hg zero) in the Idrija mercury mine were studied. From the experimental data base a compartmental model was built as a framework for experimental data interpretation and prediction of organ mercury levels under different conditions. Using the model the exposures of rats under conditions comparable to those of professionally exposed workers (mercury miners, workers in the chloralkali industry) and individuals with amalgam fillings were simulated.

Animals↗
PubMed1989

Computer simulation of myocardial fibrillation using a one dimensional model of excitation and recovery processes.

A computer model of cardiac excitation sequences and recovery processes has been employed to reproduce chaotic behaviour of the simulated tissue and to investigate how different variables of the model influence the degree of disorganisation in modelled episodes. The model emphasises the electrophysiological features of excitation transmission and repolarisation processes and introduces phenomena which are omitted or seriously simplified in most of the existing models of cardiac tissue electrophysiology. These phenomena include abnormal shapes of action potential curves corresponding to premature excitation of cells which have not fully recovered, excitation transmission based on transmembrane voltages, and the electrotonic interactions between neighbouring cells during their repolarisation phases. The model has been used to examine a one dimensional cable of simulated cells in which a central area with shortened refractoriness was used to enable the "reflection" processes to initiate conduction and repolarisation disturbances. In some cases, the chaotic nature of the reproduced episodes resembled fibrillation myocardium. The degree of the simulated chaos depended on different variables of the model. This study included a systematic evaluation of the influence of the shapes of action potential curves, of the threshold of transmembrane voltages initiating an excitation wave, of the degree of the electrotonic interactions of neighbouring cells, and of various combinations of these variables. The results showed that in this model, the maximum disorganisation was achieved when combining the negative influences of all variables, and that changing the shape of the action potential curves prevented the modelled chaos more fully than changes in the other variables.

Action Potentials↗
PubMed1999

Surgical resource utilization in urban terrorist bombing: a computer simulation.

BACKGROUND: The objective of this study was to analyze the utilization of surgical staff and facilities during an urban terrorist bombing incident. METHODS: A discrete-event computer model of the emergency room and related hospital facilities was constructed and implemented, based on cumulated data from 12 urban terrorist bombing incidents in Israel. RESULTS: The simulation predicts that the admitting capacity of the hospital depends primarily on the number of available surgeons and defines an optimal staff profile for surgeons, residents, and trauma nurses. The major bottlenecks in the flow of critical casualties are the shock rooms and the computed tomographic scanner but not the operating rooms. The simulation also defines the number of reinforcement staff needed to treat noncritical casualties and shows that radiology is the major obstacle to the flow of these patients. CONCLUSION: Computer simulation is an important new tool for the optimization of surgical service elements for a multiple-casualty situation.

Computer Simulation↗
PubMed2004

[Computer simulation of a clinical magnet resonance tomography scanner for training purposes].

PURPOSE: The idea for this project was born by the necessity to offer medical students an easy approach to the theoretical basics of magnetic resonance imaging. The aim was to simulate the features and functions of such a scanner on a commercially available computer by means of a computer program. MATERIALS AND METHODS: The simulation was programmed in pure Java under the GNU General Public License and is freely available for a commercially available computer with Windows, Macintosh or Linux operating system. The graphic user interface is oriented to a real scanner. In an external program parameter, images for the proton density and the relaxation times T1 and T2 are calculated on the basis of clinical examinations. From this, the image calculation is carried out in the simulation program pixel by pixel on the basis of a pulse sequence chosen and modified by the user. The images can be stored and printed. In addition, it is possible to display and modify k-space images. RESULTS: Seven classes of pulse sequences are implemented and up to 14 relevant sequence parameters, such as repetition time and echo time, can be altered. Aliasing and motion artifacts can be simulated. As the image calculation only takes a few seconds, interactive working is possible. CONCLUSION: The simulation has been used in the university education for more than 1 year, successfully illustrating the dependence of the MR images on the measuring parameters. This should facititate the approach of students to the understanding MR imaging in the future.

Computer Simulation↗
PubMed2006

The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulation.

The molecular basis of the hydroxylation reaction of the Calpha of a C-terminal glycine catalyzed by peptidylglycine alpha-hydroxylating monooxygenase (PHM) was investigated using hybrid quantum-classical (QM-MM) computational techniques. We have identified the most reactive oxygenated species and presented new insights into the hydrogen abstraction (H-abstraction) mechanism operative in PHM. Our results suggest that O(2) binds to Cu(B) to generate Cu(B)(II)-O(2)(.-) followed by electron transfer (ET) from Cu(A) to form Cu(B)(I)-O(2)(.-). The computed potential energy profiles for the H-abstraction reaction for Cu(B)(II)-O(2)(.-), Cu(B)(I)-O(2)(.-), and [Cu(B)(II)-OOH](+) species indicate that none of these species can be responsible for abstraction. However, the latter species can spontaneously form [Cu(B)O](+2) (which consists of a two-unpaired-electrons [Cu(B)O](+) moiety ferromagnetically coupled with a radical cation located over the three Cu(B) ligands, in the quartet spin ground state) by abstracting a proton from the surrounding solvent. Both this monooxygenated species and the one obtained by reduction with ascorbate, [Cu(B)O](+), were found to be capable of carrying out the H-abstraction; however, whereas the former abstracts the hydrogen atom concertedly with almost no activation energy, the later forms an intermediate that continues the reaction by a rebinding step. We propose that the active species in H-abstraction in PHM is probably [Cu(B)O](+2) because it is formed exothermically and can concertedly abstract the substrate HA atom with the lower overall activation energy. Interestingly, this species resembles the active oxidant in cytochrome P450 enzymes, Compound I, suggesting that both PHM and cytochrome P450 enzymes may carry out substrate hydroxylation by using a similar mechanism.

Catalysis↗
PubMed1992

Secondary and tertiary structures involving chondroitin and chondroitin sulphates in solution, investigated by rotary shadowing/electron microscopy and computer simulation.

Rotary shadowing/electron microscopy of chondroitin 6-sulphate (CS6) and 4-sulphate (CS4) showed that the former, but not the latter, aggregated to mesh works. Preparations made from salt (ammonium acetate) solutions showed enhanced aggregation. Computer modelling, using molecular mechanics and dynamics, was applied to secondary structures (twofold helices) derived from NMR studies, to determine geometric and energetic constraints on duplex and higher-aggregate formation. The calculations suggested that chondroitin, CS6 and undersulphated CS4 could form duplexes, while CS4 could not, thus bridging the gap between atomic dimensions (NMR) and high polymer scale (electron microscopy). Calculations suggested that water structure helped to stabilise the twofold helix. It is proposed that the twofold helical, flat, tape-like molecules aggregate via hydrophobic bonding between the very extensive hydrophobic patches (9 CH units) repeated on alternating sides of the polymers. The negative charge of the polyanions opposes aggregate formation. Calculations showed that duplexes were formed with decreasing stability as the charge density increased, and as the charge was concentrated towards the centre line of the polymer (i.e. in CS4). The unsulphated polymer chondroitin could form duplexes and higher aggregates as readily as hyaluronan. Hyaluronan was calculated to form stable heteroduplexes with CS6 and CS4. The frequency and positioning of the sulphate-ester group within the polymer thus determines whether the molecule participates in duplex formation.

Animals↗
PubMed1992

Categorical versus coordinate spatial relations: computational analyses and computer simulations.

Results of 4 sets of neural network simulations support the distinction between categorical and coordinate spatial relations representations: (a) Networks that were split so that different hidden units contributed to each type of judgment performed better than unsplit networks; the reverse was observed when they made 2 coordinate judgments. (b) Both computations were more difficult when finer discriminations were required; this result mirrored findings with human Ss. (c) Networks with large, overlapping "receptive fields" performed the coordinate task better than did networks with small, less overlapping receptive fields, but vice versa for the categorical task; this suggests a possible basis for observed cerebral lateralization of the 2 kinds of processing. (d) The previously observed effect of stimulus contrast on this hemispheric asymmetry could reflect contributions of more neuronal input in high-contrast conditions.

Computer Simulation↗
PubMed1997

Emergence of template-and-sequence-directed (TSD) syntheses: II. A computer simulation model.

The initiation of the bio-geochemical scenario described in Part I serves in the present work as the basis for computer modeling, where the central process of the simulation algorithm. i.e., peptide-catalyzed oligomeric growth, is based on mass action equations. The computer model starts with a minimal system in which catalyzed growth processes of proto-RNA templates and small peptides take place, starting from their building blocks. The emerging populations of random oligomers also include a very small fraction of proto-tRNAs and a small fraction of catalytic peptides. Using simplifying assumptions regarding catalyzed proto-RNA template-replication, as well as selectivity of certain molecules and processes, the proportion of proto-tRNA in the proto-RNA molecular population increases rapidly; it is followed by TSD peptide synthesis, based on an ad hoc genetic code and specific peptide catalysts allocated for this synthesis. Consequently, a feedback system is initiated in which TSD peptides involved in the relevant catalytic reactions of the TSD syntheses also start to accumulate. The initial sporadic formation of TSD peptides is thus replaced gradually by cycles of positive feedback and autocatalysis characterized by accumulation of catalytic peptides and Proto-tRNAs and TSD-Reaction-Takeover. The model system which can be considered a 'toy model' can synthesize its templates and catalysts under a wide range of reaction parameters and initial concentrations, thus demonstrating a robustness which is essential for molecular evolution processes. The critical stage of the buildup of a molecular mechanism for the initiation of a minimal TSD reaction cycle has thus been described; because of the centrality of TSD reaction cycles in biology, it is assumed to be central also in the origin of life processes.

Adenosine Triphosphate↗