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At least 991 records · Page 55Linked to original sources
PubMed2002

A general methodology for structuring models to predict the long-term migration of radionuclides from catchments.

In the present paper a generic model for predicting the long-term migration of radionuclides and heavy metals from catchments is described. The model subdivides the catchment into a number of homogeneous, infinitesimal sub-catchments and integrates the radionuclide contributions from such sub-catchments to calculate the total flux of contaminant. It relates the radionuclide behaviour to the statistical distribution of the pollutant partition coefficient on the "ensemble" of sub-catchments. The methodology was validated for 90Sr and 137Cs by using data for water contamination in some European rivers. Values of migration parameters for Pu, Tc, I and Cd isotopes were obtained.

Cesium Radioisotopes↗
PubMed2003

Structural modeling of drug release from biodegradable porous matrices based on a combined diffusion/erosion process.

Biodegradable, porous microspheres exhibit a wide range of release profiles. We propose in this paper a unifying approach based on the dual action of diffusion and erosion to establish which mechanisms are responsible for the variety of release kinetics observed during in vitro experiments. Our modeling procedure leads to the partitioning of the matrix into multiple, identical elements, thus simplifying significantly the mathematical and numerical treatment of the problem. The model equations cannot be solved analytically, since the domain contains a moving interface, and must therefore be solved numerically, using specific methods designed for that purpose. Our model confirms the major role that the relative dominance between diffusion and erosion plays in the release kinetics. In particular, the velocity of erosion, the effective diffusion coefficient of the drug molecule in the wetted polymer, the average pore length, and the initial pore diameter are sensitive parameters, whereas the porosity and the effective diffusion coefficient of the drug in the solvent-filled pores is seen to have little influence, if any, on the release kinetics. The model is confirmed by using release data from biodegradable microspheres with different ratios of low and high molecular weight PLA. Excellent goodness of fit is achieved by varying two parameters for all types of experimental kinetics: from the typical square root of time profile to zero-order kinetics to concave release curves. We are also able to predict, by interpolation, release curves from microspheres made of intermediate, untested ratios of PLA by using a relation between two model parameters.

Biocompatible Materials↗
PubMed2003

Epitope mapping of pneumococcal surface protein A of strain Rx1 using monoclonal antibodies and molecular structure modelling.

Pneumococcal surface protein A (PspA) is an antigenic variable vaccine candidate of Streptococcus pneumoniae. Epitope similarities between PspA from the American vaccine candidate strain Rx1 and Norwegian clinical isolates were studied using PspA specific monoclonal antibodies (mAbs) made against clinical Norwegian strains. Using recombinant PspA/Rx1 fragments and immunoblotting the epitopes for mAbs were mapped to two regions of amino acids, 1-67 and 67-236. The discovered epitopes were visualized by modelling of the PspA:Fab part of mAb in three dimensions. Flow cytometric analysis showed that the epitopes for majority of mAbs were accessible for antibody binding on live pneumococci. Also, the epitopes for majority of the mAbs are widely expressed among clinical Norwegian isolates.

Antibodies, Monoclonal↗
PubMed2003

Structural modeling analysis of prospective risk factors for eating disorder.

Many variables have been suggested as possible risk factors for eating disorders (ED), although the validity of these suggestions has seldom been tested causally. The current study tested a pathway model for the development of ED using prospective data from a randomly selected sample of 807 women, aged 18-32 years, from the general population of Sweden. Data was collected using self-report questionnaires with well-established psychometric properties. The cardinal symptoms of binge eating, purging, and fear of weight gain according to the DSM-IV characterized ED. Data supported the hypothesized model suggesting that low self-esteem, low perceived social support from the family, high levels of body concern, and high relative use of escape avoidance coping constitute a risk profile for later development of ED. Given the results and the fact that these risk factors can be modified, their practical utility and clinical significance should be examined in prevention studies.

Journal Article↗
PubMed2005

Evaluation of the orthogonal projection on latent structure model limitations caused by chemical shift variability and improved visualization of biomarker changes in 1H NMR spectroscopic metabonomic studies.

In general, applications of metabonomics using biofluid NMR spectroscopic analysis for probing abnormal biochemical profiles in disease or due to toxicity have all relied on the use of chemometric techniques for sample classification. However, the well-known variability of some chemical shifts in 1H NMR spectra of biofluids due to environmental differences such as pH variation, when coupled with the large number of variables in such spectra, has led to the situation where it is necessary to reduce the size of the spectra or to attempt to align the shifting peaks, to get more robust and interpretable chemometric models. Here, a new approach that avoids this problem is demonstrated and shows that, moreover, inclusion of variable peak position data can be beneficial and can lead to useful biochemical information. The interpretation of chemometric models using combined back-scaled loading plots and variable weights demonstrates that this peak position variation can be handled successfully and also often provides additional information on the physicochemical variations in metabonomic data sets.

3-Hydroxybutyric Acid↗
PubMed1994

Kinetic and structural model for the binding of formate to the rapid form of cytochrome c oxidase.

The binding of formate to the rapid form of cytochrome c oxidase from bovine heart has been examined at pH 8.8 and high ionic strength. The optical changes included (1) a transient decrease at 414 nm, followed by a biphasic increase, and (2) an isosbestic wavelength. The apparent blue shift in the Soret envelope, following the transient, was consistent with a 430-->414 transition in cytochrome a3, described previously for acid jump conditions in the absence of formate [Papadopoulos, P. G., Walter, S. A., Li, J., & Baker, G. M. (1991) Biochemistry 30, 840-850]. A two-step binding mechanism was implied by the biphasic increase, but the k(obs) values for each phase, when plotted against formate concentration, were unable to statistically discriminate two rival kinetic models. Both models postulated a rapid 430 + L<-->414.L step (where L = HCOOH + HCOO-), but they differed in whether the slower step depended on L. The equilibrium dissociation constant, KDapp, for the overall binding reaction was 0.3 mM. An analysis of the rival mechanisms indicated this value to be consistent with a step that was independent of L. A slow 414.L<-->414'.L conversion was therefore postulated, and the Keq for this step was found to be approximately 9. The analysis to this point assumed that cytochrome alpha 3 was entirely in the 430 state at the time of formate addition. Modeling of the transient could not be achieved, however, unless cytochrome a3 was present as a rapid equilibrium mixture of 414 and 430 states. The 414, 414.L, and 414'.L states were assumed to be electronically identical to account for the isosbestic wavelength.(ABSTRACT TRUNCATED AT 250 WORDS)

Animals↗
PubMed1983

Triolein-cholesteryl oleate-cholesterol-lecithin emulsions: structural models of triglyceride-rich lipoproteins.

The organization of lipids within emulsions composed of triolein (TO), cholesteryl oleate (CO), cholesterol (C), and egg yolk phosphatidylcholine (L) was examined. CO was substituted for TO in a series of emulsions to obtain TO:CO ratios comparable to the triglyceride:cholesterol ester ratios observed in subfractions of triglyceride-rich lipoproteins. The weight fraction of TO in the surface phase (0.02-0.05) was independent of the TO content of the emulsions. However, the weight fraction of CO in the surface phase depended upon the percentage of CO in the emulsions and was less than 0.004 even when 13.7% CO was present in the emulsion. When CO was substituted for TO, the percent of the total particle C which was carried in the droplet oil phase was increased. The interparticle equilibration of lipids was studied in subfractions of sonicated emulsions with particle sizes comparable to triglyceride-rich lipoproteins. The TO:CO ratios of the subfractions of a given emulsion were constant and independent of size, but the C:L ratio decreased in particles of smaller diameter. However, the surface C:L ratio was the same in all particles from a given emulsion. The size dependence of the C:L ratios was attributed to the partitioning of C into the oil cores of the emulsions. Because large droplets have the greatest core:surface mass ratios, more of their total particle C is carried in the core.

Chemical Phenomena↗
PubMed1990

2D NMR and structural model for a mitochondrial signal peptide bound to a micelle.

The 19 amino acid signal peptide of rat liver aldehyde dehydrogenase, possessing a lysine substitution for an arginine and containing 3 extra amino acid residues at the C terminus, was studied by two-dimensional NMR in a dodecylphosphocholine micelle. In this membrane-like environment, the peptide contains two alpha-helical regions, both of which are amphiphilic, separated by a hinge region. The helix located closer to the C terminus is more stable than is the helix located near the N terminus. This suggests that the hydrophobic face of the C-terminal helix is buried within the hydrophobic region of the micelle. On the basis of these results a general model for protein translocation is presented in which the C-terminal amphiphilic helix of the signal region in the preprotein first binds to the mitochondrial membrane and then diffuses to the translocation receptor. The receptor then recognizes the N-terminal helix of the signal region, which is not anchored to the membrane. To explain how this signal peptide was imported into isolated mitochondria in the absence of energy or receptor protein [Pak, Y. K., & Weiner, H. (1990) J. Biol. Chem. 265, 14298-14307], a model for signal peptide translocation across a membrane barrier without the need for auxiliary membrane proteins is proposed. In this model the faces of the two helices fold upon each other, resulting in the mutual shielding of positively charged residues by the complementary hydrophilic face of the other amphiphilic helix.

Aldehyde Dehydrogenase↗
PubMed2005

Spectroscopic characterization of hydroxide and aqua complexes of Fe(II)-protoheme, structural models for the axial coordination of the atypical heme of membrane cytochrome b6f complexes.

Electronic absorption and resonance Raman (RR) spectra are reported for hydroxide and aqua complexes of iron(II)-protoporphyrin IX (Fe(II)PP) respectively formed in alkaline and neutral aqueous solutions. These compounds with weak axial ligand(s) represent a biomimetic approach of the unusual coordination of the atypical heme c(i) of membrane cytochrome b6f complexes. Absorption spectra and spectrophotometric titrations show that Fe(II)PP in alkaline aqueous cetyltrimethylammonium bromide (CTABr) binds one hydroxide ion, forming a five-coordinated high-spin (HS) complex. In alkaline aqueous ethanol, we confirm the formation of a dihydroxy complex of Fe(II)PP. In the RR spectra of Fe(II)PP dissolved in neutral aqueous CTABr, a mixture of a four-coordinated intermediate spin form with an HS monoaqua complex (Fe(II)PP(H2O)) was observed. The spectroscopic information obtained for Fe(II)PP(OH-), Fe(II)PP(H2O), and Fe(II)PP(OH-)2 was compared with that previously reported for the 2-methylimidazole and 2-methylimidazolate complexes of Fe(II)PP, representative of the most common axial ligation in HS heme proteins. This investigation reveals a very remarkable analogy in the spectral properties of, in one hand, the Fe(II)PP(H2O) and mono-2-methylimidazole complexes and, in the other hand, the Fe(II)PP(OH-) and mono-2-methylimidazolate complexes. The comparisons of the absorption and RR spectra of Fe(II)PP(OH-) and Fe(II)PP(OH-)2 clearly establish that both a redshift of the pi-pi electronic transitions and an upshift of the v8 RR frequency are spectral parameters indicative of porphyrin doming in HS ferrous complexes. Based upon isotopic substitutions (16OH-,16OD-, and 18OH-), stretching modes of the Fe-OH bond(s) of a ferrous porphyrin were assigned for the first time, i.e., at 435 cm(-1) for Fe(II)PP(OH-) (nu(Fe(II)-OH-)) and at 421 cm(-1) for Fe(II)PP(OH-)2 (nu(s)(Fe(II)-(OH-)2). The spectroscopic and redox properties of Fe(II)PP(H2O), Fe(II)PP(OH-), and heme c(i) were discussed and favor a water coordination for the heme c(i) iron.

Cetrimonium↗
PubMed1991

Life stressors, personal and social resources, and depression: a 4-year structural model.

By extending earlier stress-resistance research with a 1-year time lag, findings with 254 adults show that adaptive personality characteristics and positive family support operate prospectively over 4 years in predicting reduced depression, even when prior depression is controlled. By strengthening knowledge about the determinants and mediational role of coping, the results demonstrate in a 2-group LISREL analysis that the pattern of predictive relations differs under high and low stressors. Under high stressors, personal and social resources relate to future psychological health indirectly, through more adaptive coping strategies. Under low stressors, these resources relate directly to psychological health. The results support the idea that such resources play a causal role in maintaining psychological health, and they suggest the potential for a general, adaptively oriented framework applicable to adjustment under both high and low stressors.

Adaptation, Psychological↗
PubMed1989

Choice of structural model via parsimony: a rationale based on precision.

It is shown that, in large samples, the more parsimonious of two competing nested models yields an estimator of the common parameters that has smaller sampling variance. The use of parsimony as a criterion for choice between two otherwise acceptable models can thus be rationalized on the basis of precision of estimation.

Humans↗
PubMed2000

Measurement and structural models for children's problem behaviors.

This article considers an analytic strategy for measuring and modeling child and adolescent problem behaviors. The strategy embeds an item response model within a hierarchical model to define an interval scale for the outcomes, to assess dimensionality, and to study how individual and contextual factors relate to multiple dimensions of problem behaviors. To illustrate, the authors analyze data from the primary caregiver ratings of 2,177 children aged 9-15 in 79 urban neighborhoods on externalizing behavior problems using the Child Behavior Checklist 4-18 (T. M. Achenbach, 1991a). Two subscales, Aggression and Delinquency, are highly correlated, and yet unidimensionality must be rejected because these subscales have different associations with key theoretically related covariates.

Adolescent↗
PubMed2005

Functional analysis of a structural model of the ATP-binding site of the KATP channel Kir6.2 subunit.

ATP-sensitive potassium (KATP) channels couple cell metabolism to electrical activity by regulating K+ flux across the plasma membrane. Channel closure is mediated by ATP, which binds to the pore-forming subunit (Kir6.2). Here we use homology modelling and ligand docking to construct a model of the Kir6.2 tetramer and identify the ATP-binding site. The model is consistent with a large amount of functional data and was further tested by mutagenesis. Ligand binding occurs at the interface between two subunits. The phosphate tail of ATP interacts with R201 and K185 in the C-terminus of one subunit, and with R50 in the N-terminus of another; the N6 atom of the adenine ring interacts with E179 and R301 in the same subunit. Mutation of residues lining the binding pocket reduced ATP-dependent channel inhibition. The model also suggests that interactions between the C-terminus of one subunit and the 'slide helix' of the adjacent subunit may be involved in ATP-dependent gating. Consistent with a role in gating, mutations in the slide helix bias the intrinsic channel conformation towards the open state.

Adenosine Triphosphate↗
PubMed2003

Structure, modelling and dynamic behaviour of aza- and azaoxamacrocyclic ligands derived from (R,R)-1,2-diaminocyclohexane.

Investigations into the conformational behaviour of macrocyclic ligands 5 and 6 derived from (R,R)-1,2-diaminocyclohexane have been undertaken using molecular modelling, single crystal X-ray diffraction and variable temperature 1H NMR spectroscopy. These have revealed that the lowest energy conformers in both cases do not possess the expected C2-element of symmetry, which can only be accessed at higher temperatures. Instead both molecules exist as C1-conformers at room temperature and in the solid state. In solution a range of dynamic exchange processes is observed which result, in part from the inherent strain in these fused bicyclic systems. An unexpected but characteristic feature of the C1-symmetric conformers is highlighted by the presence of a signal at unexpectedly low field in their 1H NMR spectra due to the interaction of two of the sulfonyl oxygen atoms with one of the bridgehead hydrogen atoms.

Journal Article↗