PubMed Health⌕ Search

SEARCH · PubMed Health

Results for “Models, Theoretical”

Explore indexed PubMed citations for clinical trials, systematic reviews and public health research. Read source abstracts and follow each citation to its original PubMed record.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 649 records · Page 36Linked to original sources
PubMed1990

Mechanical impedance of the canine diaphragm. Part 2. Theoretical model and parameter estimation.

In the paper the equation of motion of the small amplitude transverse forced vibration of a radially prestressed and circularly clamped thin membrane has been developed. The material of the membrane is considered to be homogeneous, isotropic, incompressible and viscoelastic. From the analytical solution of this equation the incremental mechanical impedance of the membrane was derived as a function of frequency, geometrical parameters and incremental viscoelastic coefficients of the material. The parameters of the model were fitted to experimental impedance data using a global optimisation procedure to obtain the incremental viscoelastic moduli of the canine diaphragm. The estimated quasi-static behaviour of the model is shown to be consistent with the results of experimental quasi-static measurements. It is concluded that the incremental viscoelastic moduli of a soft tissue and the stress dependence of these material coefficients can be determined by fitting the parameters of the model to the impedance data of that particular tissue.

Animals↗
PubMed1991

Theoretical model for both saturable rate and extent of absorption: simulations of cefatrizine data.

A pharmacokinetic model incorporating saturable rate of absorption of the Michaelis-Menten type was recently developed to fit cefatrizine (CFZ) plasma concentrations with time following oral administration of 500-mg capsules to humans. This model (MM) was statistically superior to models incorporating either first-order or zero-order absorption. However, the MM model does not predict the reduction in extent of absorption with dose observed in vivo. In this study, a model is proposed in which a time constraint, delta t, is added to the MM model. This new model (MM-delta t) is tested with data following doses of 250, 500, and 1000 mg of CFZ. When delta t is set to 1.5 hr, the predicted relative changes with dose in bioavailability, F, peak plasma concentration, Cmax, the time at which the peak concentration occurs tmax, and the mean absorption time, MAT, are generally in good agreement with the experimental data. The time interval of 1.5 hr is compatible with passage by a limited region within the small intestine where drug is absorbed by a facilitated transport mechanism. Influence of each absorption model parameter (Vmax, Km, and delta t) on total area under the concentration versus time curve (AUC), F, Cmax, and tmax, is assessed by simulation. The MM-delta t model is able to summarize the nonlinerity observed in both rate and extent of absorption.

Cefatrizine↗
PubMed1999

[Dimensions of schizophrenic symptomatology. Comparative testing of several theoretical models in a first-episode population sample].

The issue of this study was the investigation of the dimensional structure of non-psychotic and psychotic symptoms in 232 first-episode schizophrenic patients (ICD-9 295., 297., 298.3, 298.4). The study was conducted within the ABC-Schizophrenia-Study. The three-factor-model of Liddle with three factors (psychomotor poverty, disorganisation, reality distortion) was replicated for the time at first admission. The model is also valid for first-episode-patients as well as to chronic patients. The comparison of the three-factor-model of Liddle with Crow's dual process model, Andreasen's bipolar model and the "severity-liability" model was done by means of confirmatory factor analysis. The comparison shows that at first admission, the three-factor-model fitted in best with the data. In contrast to previous analyses within the ABC-Study, in which positive correlations have been found between positive and negative symptoms, no positive correlation exists between Liddle's negative and positive dimensions. This may be the consequence of the subdivision of the positive dimension into the two dimensions disorganisation and psychotic symptoms. As within the three-factor-model only the negative dimension and disorganisation correlated weekly, the three dimensions are best viewed as relatively independent for the time at first admission. There are no associations between sex, type of onset, age at onset and the three dimensions of Liddle's model. Patients with the familial load are more disorganized and patients with obstetric complications show more negative symptoms. While the negative dimension shows a high stability over five years, the dimensions "disorganisation" and "positive symptoms" are not stable over time. However, there is a high degree of correlation for the dimensions "disorganization" and "positive symptoms" among cross-sections while the negative dimension was independent of the other two dimensions. The negative dimension is a highly significant predictor for social disability and social development over five years, whereas the dimensions "disorganization" and "positive symptoms" have no prognostic importance for the outcome in the long term.

Acute Disease↗
PubMed2001

Quantitative assessment of regional cerebral blood flows by perfusion CT studies at low injection rates: a critical review of the underlying theoretical models.

Viability of the cerebral parenchyma is dependent on cerebral blood flow (CBF), which is usually kept in a very narrow range due to efficient autoregulation processes and can be altered in a variety of pathological conditions. An accurate method allowing for a quantitative assessment of regional cerebral blood flows (rCBF) and available for the routine clinical practice would, for sure, greatly contribute to improving the management of patients with cerebrovascular diseases. Different imaging techniques are now available to evaluate rCBF: positron emission tomography; single photon emission CT; stable-xenon CT; perfusion CT; and perfusion MRI. Each of these imaging techniques uses an indicator, with specific biological properties, and is supported by a model, which consists of a few simplifying assumptions, necessary to state and solve the equations giving access to rCBF. The obtained results are more or less reliable, depending on whether modeling hypotheses are fulfilled by the used indicator. The purpose of this article is to review the various supporting models in the assessment of rCBF, with special emphasis on perfusion CT studies at low injection rates and on iodinated contrast material used as an indicator.

Cerebrovascular Circulation↗
PubMed2006

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN.

Dioxygen binding at copper enzymatic sites is a fundamental aspect of the catalytic activity observed in many biological systems such as the monooxygenases, especially peptidylglycine alpha-hydroxylating monooxygenase (PHM), in which two mononuclear Cu(I) sites are involved. Biomimetic models have been developed: dipods, tripods, and, more recently, functionalized calixarenes. The modelling of calixarene systems, although not unreachable for theory yet, requires, however, a number of preliminary investigations to ensure proper calibrations if relevant description of the metal-ligand interaction at the hybrid quantum mechanical/molecular mechanics levels of theory is the aim. In this paper, we report quantum chemistry investigations on a coherent series of representative cuprous tripodal species characterized by (1) monodentate ligands [Cu(ImH)3]+ (where ImH is imidazole), [Cu(MeNH2)3]+ and [Cu(MeNH2)4]+ , (2) neutral tripodal ligands [CuCH(ImH)3]+, [Cu(tren)]+ [where tren is tris(2-aminoethyl)amine], and [Cu(trenMe3)]+ [where trenMe3 is tris(2-methylaminoethyl)amine] and (3) a hydrido-tris(pyrazolyl)borate [CuBH(Pyra)3]. The structures of these complexes, the coordination mode (eta(2) side-on or eta(1) end-on) of O2 to Cu(I) and the charge transfer from the metal to dioxygen have been computed. For some systems, the coordination by CH3CN and CO is also reported. Beyond results relative to structural properties, an interesting feature is that it is possible to build from computational results only a set of abacuses linking the nu(16O-16O) vibrational frequency of the coordinated O2 molecule to the O-O bond length or to the net charge of the O2 moiety. Such abacuses may help experimentalists in distinguishing between the four possible ways of binding O2 to CuN3 and CuN4 cuprous centres, namely (1) end-on triplet states, (2) side-on triplet states, (3) end-on singlet states and (4) side-on singlet states. These abacuses are extended to three tripods obtained by the substitution of one nitrogen atom by either a phosphorus or a sulphur atom. Moreover, it is shown that any factor favouring pyramidalization at copper favours charge transfer and thus coordination of the incoming O2 moiety. All these allow insight into the coordination mode of O2 and into the charge transfer from Cu(I) in site Cu(M) of PHM.

Acetonitriles↗
PubMed2006

Reactive attachment disorder--a theoretical model beyond attachment.

Despite its importance in public health, reactive attachment disorder (RAD) is an under-researched and little used clinical category. Abnormalities of social relatedness have long been documented in children who have been abused, neglected or institutionalised, but there have been more recent efforts to define these behaviours within the psychiatric nosology. There has been an implicit assumption that the central deficit in RAD is in the attachment system, but this has caused controversy and may have blocked research. We propose that RAD is better construed within the framework of intersubjectivity, which has a central role in the development of core brain and social functions and may also have had an important role in the evolution of a key human characteristic-complex social functioning. This broader framework may potentially explain apparently diverse symptoms such as indiscriminate friendliness and negative or unpredictable reunion responses. Finally, we suggest that a change of name may be useful in progressing the field, but accept that this may be difficult until there is better agreement in the clinical and scientific communities about the core features and aetiology of this disorder.

Child↗
PubMed2006

A theoretical model of Aquifex pyrophilus flagellin: implications for its thermostability.

Aquifex pyrophilus is a flagellated hyperthermophilic eubacterial species that grows optimally at 85 degrees C. The thermostable A. pyrophilus flagellar filament is primarily composed of a single protein called flagellin (FlaA). The N- and C-terminal sequence regions of FlaA are important for self-assembly and share high sequence similarity with mesophilic bacterial flagellins. We have developed a predictive 3D-structure of FlaA, using the published structure of mesophilic Salmonella typhimurium flagellin (FliC) as a template and analyzed it with respect to possible determinants of thermostability. A sequence comparison of FlaA and FliC revealed a +7.0% increase in FlaA hydrophobic residues, a +0.6% increase in charged residues and a corresponding decrease of -6.0% in polar residues. The FlaA N- and C-termini also have higher proportions of hydrophobic and charged residues at the expense of polar residues and higher non-polar surface areas. Thus, a predominant stabilizing factor in FlaA appears to be increased hydrophobicity, which often confers greater rigidity to proteins. Fewer intramolecular ion pairs were observed in FlaA than FliC, although an increase in the positive charge potential of the FlaA D0 and D1 domains was also observed; increased intermolecular salt bridges may also contribute to the thermal stability of the oligomeric flagellar fiber. [Figure: see text].

Amino Acid Sequence↗
PubMed2005

Organization of rhodopsin molecules in native membranes of rod cells--an old theoretical model compared to new experimental data.

It has been shown that rhodopsin forms an oligomer in the shape of long double rows of monomers. Because of the importance of rhodopsin as a template for all G protein-coupled receptors, its dimeric, tetrameric and higher-oligomeric structures also provide a useful pattern for similar structures in GPCRs. New experimental data published recently are discussed in the context of a proposed model of the rhodopsin oligomer 1N3M deposited in the protein data bank. The new rhodopsin structure at 2.2 A resolution with all residues resolved as well as an electron cryomicroscopy structure from 2D crystals of rhodopsin are in agreement with the 1N3M model. Accommodation of movement of transmembrane helix VI, regarded as a major event during the activation of rhodopsin, in a steady structure of the oligomer is also discussed. [Figure: see text]. Superimposition of the 1U19 (red wire), 1GZM (purple wire) and 1N3M (blue wire) rhodopsin structures. Size of the wires is proportional to thermal factors of backbone C(alpha) atoms, view parallel to the membrane.

Cell Membrane↗
PubMed2005

Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.

Pentaaqua complexes of Cu(I) with guanine were optimized at the DFT B3PW91/6-31G(d) level. For the most stable structures, vibration frequencies and NBO charges were computed followed by energy analyses. The order of individual conformers was very sensitive to the method and basis sets used for the calculation. Several conformers are practically degenerated in energy. The inclusion of an entropy term changes the order of the conformers' stability. Water molecules associated at the N9 position of guanine are favored by the inclusion of the entropy correction. Bonding energies of Cu-O(aqua) interactions were estimated to be about 60 kcal mol(-1) and for Cu-N7 bonding in the range of 75-83 kcal mol(-1). The broad range in Cu-N interaction energies demonstrates the role of induction effects caused by water molecules associated at the various sites of guanine. The charge distribution of the guanine molecule is changed remarkably by the coordination of a Cu(I) cation, which can also change the base-pairing pattern of the guanine.

Copper↗
PubMed2005

A theoretical model for the margination of particles within blood vessels.

The margination of a particle circulating in the blood stream has been analyzed. The contribution of buoyancy, hemodynamic forces, van der Waals, electrostatic and steric interactions between the circulating particle and the endothelium lining the vasculature has been considered. For practical applications, the contribution of buoyancy, hemodynamic forces and van der Waals interactions should be only taken into account, whilst the effect of electrostatic and steric repulsion becomes important only at very short distances from the endothelium (1-10 nm). The margination speed and the time for margination t(s) have been estimated as a function of the density of the particle relative to blood delta rho, the Hamaker constant A and radius R of the particle. A critical radius Rc exists for which the margination time t(s) has a maximum, which is influenced by both delta rho and A: the critical radius decreases as the relative density increases and the Hamaker constant decreases. Therefore, particles used for drug delivery should have a radius smaller than the critical value (in the range of 100 nm) to facilitate margination and interaction with the endothelium. While particles used as nanoharvesting agents in proteomics or genomics analysis should have a radius close to the critical value to minimize margination and increase their circulation time.

Blood Flow Velocity↗
PubMed2006

Condom use among South African adolescents: developing and testing theoretical models of intentions and behavior.

We developed and tested models of intentions and behavior among adolescents from Cape Town, South Africa. Data from 261 participants who completed an initial measure of attitudes, beliefs, and prior behavior were used to develop a model of intentions to use condoms based on the Theory of Planned Behavior (TPB) and additional constructs found to be important in previous research with adolescents. Of the initial sample, 227 (87%) completed a behavioral follow-up 4 months later, and approximately one-third of those (n=72; 44 boys and 30 girls) reported having had sex in the prior 4 months. Data from this smaller sample were used to develop a model of condom use behavior based on intentions (as per the TPB) and the additional sub-population relevant constructs. Analyses generally supported the validity of the TPB in this context for predicting intentions and behavior. HIV knowledge and positive outlook (self-esteem and future optimism) were significantly related to TPB predictors of intentions. Intentions, acceptance of sexuality, and gender were significant predictors of behavior. Implications for the status of the TPB and the design of interventions for South African adolescents are discussed.

Adolescent↗
PubMed2005

A theoretical model of a molecular-motor-powered pump.

The motion of a cylindrical bead in a fluid contained within a two-dimensional channel is investigated using the boundary element method as a model of a biomolecular-motor-powered microfluidics pump. The novelty of the pump lies in the use of motor proteins (kinesin) to power the bead motion and the few moving parts comprising the pump. The performance and feasibility of this pump design is investigated using two model geometries: a straight channel, and a curved channel with two concentric circular walls. In the straight channel geometry, it is shown that increasing the bead radius relative to the channel width, increases the flow rate at the expense of increasing the force the kinesins must generate in order to move the bead. Pump efficiency is generally higher for larger bead radii, and larger beads can support higher imposed loads. In the circular channel geometry, it is shown that bead rotation modifies the force required to move the bead and that shifting the bead inward slightly reduces the required force. Bead rotation has a minimal effect on flow rate. Recirculation regions, which can develop between the bead and the channel walls, influence the stresses and force on the bead. These results suggest this pump design is feasible, and the kinesin molecules provide sufficient force to deliver pico- to atto- l/s flows.

Computer Simulation↗