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PubMed1989

Time-resolved fluorescence study of VU-9 calmodulin, an engineered calmodulin possessing a single tryptophan residue.

An engineered calmodulin (VU-9 calmodulin), which possesses a single tryptophan residue at position 99 in calcium binding domain III, was studied by time-resolved fluorescence. At least two exponential terms are needed to describe the tryptophan fluorescence decays, either in the presence or in the absence of calcium. The characteristics of the fluorescence decays are strongly dependent upon the number of calcium ions bound per molecule of VU-9 calmodulin until half of the calcium sites are occupied, i.e., three in the absence of magnesium and two in the presence of 5 mM magnesium. A clear time-dependent spectral shift is observed in the presence of calcium. The existence of an isosbestic point in the time-resolved spectra is in agreement with a two-state model. The biexponential analysis of the 340-nm fluorescence decay during calcium titration gives parameters consistent with a two-state model in which tryptophan 99 interconverts between two different conformations, characterized by a different lifetime value, with rates altered by calcium binding. This model explains the decrease in the protein quantum yield induced by calcium binding [Kilhoffer, M. C., Roberts, D. M. Adibi, A. O., Watterson, D. M., & Haiech, J. (1989) Biochemistry (preceding paper in this issue)].

Binding Sites↗

PubMedDate not supplied

Amylopectin molecular structure reflected in macromolecular organization of granular starch.

For lintners with negligible amylose retrogradation, crystallinity related inversely to starch amylose content and, irrespective of starch source, incomplete removal of amorphous material was shown. The latter was more pronounced for B-type than for A-type starches. The two predominant lintner populations, with modal degrees of polymerization (DP) of 13-15 and 23-27, were best resolved for amylose-deficient and A-type starches. Results indicate a more specific hydrolysis of amorphous lamellae in such starches. Small-angle X-ray scattering showed a more intense 9-nm scattering peak for native amylose-deficient A-type starches than for their regular or B-type analogues. The experimental evidence indicates a lower contrasting density within the "crystalline" shells of the latter starches. A higher density in the amorphous lamellae, envisaged by the lamellar helical model, explains the relative acid resistance of linear amylopectin chains with DP > 20, observed in lintners of B-type starches. Because amylopectin chain length distributions were similar for regular and amylose-deficient starches of the same crystal type, we deduce that the more dense (and ordered) packing of double helices into lamellar structures in amylose-deficient starches is due to a different amylopectin branching pattern.

Amylopectin↗

PubMedDate not supplied

High-throughput screening and optimization of photoembossed relief structures.

A methodology for the rapid design, screening, and optimization of coating systems with surface relief structures, using a combination of statistical experimental design, high-throughput experimentation, data mining, and graphical and mathematical optimization routines was developed. The methodology was applied to photopolymers used in photoembossing applications. A library of 72 films was prepared by dispensing a given amount of sample onto a chemically patterned substrate consisting of hydrophilic areas separated by fluorinated hydrophobic barriers. Film composition and film processing conditions were determined using statistical experimental design. The surface topology of the films was characterized by automated AFM. Subsequently, models explaining the dependence of surface topologies on sample composition and processing parameters were developed and used for screening a virtual 4000-membered in silico library of photopolymer lacquers. Simple graphical optimization or Pareto algorithms were subsequently used to find an ensemble of formulations, which were optimal with respect to a predefined set of properties, such as aspect ratio and shape of the relief structures.

Automation↗

PubMed2001

Biodegradation of metal-[S,S]-EDDS complexes.

The [S,S]-stereoisomer of ethylenediaminedisuccinic acid (EDDS), a biodegradable strong metal chelant, has substituted traditional chelants in a number of consumer products. However biodegradability of metal-EDDS complexes has remained largely undocumented. In the present study, activated sludge fed with EDDS as sole C and N source, was shown to readily biodegrade 1 mM pulses of Ca-, Cr(III)-, Fe(III)-, Pb-, Al-, Cd-, Mg-, Na-, or ZnEDDS (the latter only after extensive lag phase). On the other hand, the Cu-, Ni-, Co-, and Hg-complexes remained essentially undegraded. Only in the case of HgEDDS was lack of biodegradation due to metal toxicity. Speciation analysis revealed free HEDDS3- concentration was higher than 10(-5.4) M for all readily biodegradable metal-EDDS complexes and smaller than 10(-9.0) M for all recalcitrant complexes at pseudo-steady-state (i.e. after initial rise of aquo metal concentration at onset of biodegradation). The rate of metal-EDDS degradation may be modeled with a Monod expression with HEDDS3- as substrate (half-saturation constant ca. 10(-6) M). This model explains the drastic effect of additional metal ligands, e.g. phosphate or iron, on biodegradation rate of several recalcitrant metal-EDDS complexes. Continuously fed aerated biofilters removed 10 mM Pb- or ZnEDDS at a rate of ca. 0.4 mM h-1.

Biodegradation, Environmental↗

PubMed2005

Use of potassium formate in road winter deicing can reduce groundwater deterioration.

We present here an aquifer scale study on the fate of potassium formate, an alternative, weakly corrosive deicing agent in soil and subsurfaces. Potassium formate was used to deice a stretch of a highway in Finland. The fate of the formate was examined by monitoring the groundwater chemistry in the underlying aquifer of which a conceptual model was constructed. In addition, we determined aerobic and anaerobic biodegradation rates of formate at low temperatures (-2 to +6 degrees C) in soil microcosms. Our results show that the formate did not enter the saturated zone through the thin vadose zone; thus, no undesirable changes in the groundwater chemistry were observed. Furthermore, the conceptual model explained the distribution of chloride in the aquifer used in deicing for the past 30 years. We recorded mineralization potential up to 97% and up to 17% within 24 h under aerobic and anaerobic conditions, respectively, in the soil and subsurface samples obtained from the site. This demonstrates that biodegradation in the topsoil layers was responsible for the removal of the formate. We conclude that the use of potassium formate can potentially help diminish the negative impacts of road winter deicing on groundwater without jeopardizing traffic safety.

Biodegradation, Environmental↗

PubMed2006

Nitrosamine formation pathway revisited: the importance of chloramine speciation and dissolved oxygen.

Nitrosamine formation during chloramination previously has been linked to a reaction between monochloramine and organic nitrogen precursors via unsymmetrical dialkylhydrazine intermediates. Our results demonstrate the critical importance of dichloramine and dissolved oxygen. We propose a new nitrosamine formation pathway in which dichloramine reacts with secondary amine precursors to form chlorinated unsymmetrical dialkylhydrazine intermediates. Oxidation of these intermediates by dissolved oxygen to form nitrosamines competes with their oxidation by chloramines. Even when preformed monochloramine was applied, our model explained nearly all N-nitrosodimethylamine formation from the traces of dichloramine formed via monochloramine disproportionation. We suggest that, in contrast to unsymmetrical dialkylhydrazines, the weak, nonpolar nature of the N-Cl linkage in chlorinated unsymmetrical dialkylhydrazine intermediates enables incorporation of dissolved oxygen to form nitrosamines. With the improved understanding of the nitrosamine formation pathway, strategies are suggested that could significantly reduce nitrosamine formation during chloramination.

Chloramines↗

PubMed2004

Role of the orbitally degenerate Mn(III) ions in the single-molecule magnet behavior of the cyanide cluster ([MnII(tmphen)2]3[Mn(III)(CN)6]2) (tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline).

We report a new theoretical model that accounts for the unusual magnetic properties of the cyanide cluster ([MnII(tmphen)2]3[MnIII(CN)6]2) (tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline). The model takes into account (1) the spin-orbit interaction, (2) the trigonal component of the crystal field acting on the ground-state cubic (3)T(1) terms of the apical Mn(III) ions, and (3) the isotropic contribution to the exchange interaction between Mn(III) and Mn(II) ions. The ground state of the cluster was shown to be the state with the total angular momentum projection |M(J)| = 15/2; the energies of the low-lying levels obtained from this treatment increase with decreasing |M(J)| values, a situation that leads to a barrier for the reversal of magnetization (U(eff) approximately 30 cm(-1)). The new model explains the recently discovered single-molecule magnet behavior of the ([MnII(tmphen)2]3[MnIII(CN)6]2)in contrast to the traditional approach that takes into account only the ground-state spin (S) and a negative zero-field splitting parameter (D(S) < 0).

Journal Article↗

PubMed2004

2,3-Dihydroimidazo[1,2-a]pyridines: a new class of enantioselective acyl transfer catalysts and their use in kinetic resolution of alcohols.

The long-known, but previously unexplored 2,3-dihydroimidazo[1,2-a]pyridine (DHIP) has been shown to be a competent acyl transfer catalyst. Its chiral 2-phenyl derivatives obtainable in two steps from commercially available starting materials have proved to be effective acylation catalysts, giving high levels of enantioselectivity (s = 20-85) in kinetic resolution of secondary benzylic alcohols. A transition state model explaining the observed selectivity has been proposed.

Journal Article↗

PubMed2001

Application of ICP sector field MS and principal component analysis for studying interdependences among 23 trace elements in Polish beers.

Twenty-three metallic elements, including almost all essential and toxic metals such as lead, cadmium, mercury, arsenic, silver, and thallium, have been quantified in 35 types of bottled and canned Polish beer by using double-focusing sector field inductively coupled plasma mass spectrometry (ICP-MS) with ultrasonic nebulization. The samples were digested using concentrated HNO3 in closed PTFE vessels and applying microwave energy under pressure. The means and medians of the concentrations of Rb, Mn, and Fe were on the order of 200 ng/mL; Cu, Zn, V, Cr, Sn, As, Pb, and Ni were detected at 1-5 ng/mL; Ag, Ga, Cd, Co, Cs, Hg, U, and Sb were found at < 1 ng/mL; and In, Tl, Bi, and Th were present at < 0.1 ng/mL. The concentrations of Hg, Cd, As, Pb, and Zn were 1-3 orders of magnitude lower than proposed tolerance limits. The interdependences among determined trace elements were examined using the principal component analysis (PCA) method. The PCA model explained 74% of the total variance. The metals tend to cluster together (As, Tl, Cs, Sn, Th, Bi, and Hg; Cd and Co; Cs and Cr; Fe and Zn; Mn and V).

Beer↗

PubMed2005

Flavor encapsulation in yeasts: limonene used as a model system for characterization of the release mechanism.

Empty yeast cells are used as a new delivery system for flavor encapsulation. The flavor release mechanism from yeast cells is characterized using a series of analytical techniques, and limonene is used as a model representing a hydrophobic flavor. Furthermore, the thermal stability of the capsules was assessed. The characterization of the cell wall structure gives rise to the development of an empirical model explaining water adsorption as well as the desorption singularities observed on drying. The study of the rate of flavor release as a function of temperature and water uptake in the cell wall clearly demonstrated a particular behavior of the yeast cell wall permeability. Below a water activity around 0.7, no flavor release is permitted whereas release occurs above it. Surface analysis on dry or wet cells using atomic force microscopy is discussed.

Adsorption↗

PubMed2005

The puzzle of contrast inversion in DNA STM imaging.

DNA has been at the center of an imaging effort since the invention of the scanning tunneling microscope (STM). In some of the STM imaging reports the molecules appeared with negative contrast, i.e., "submerged" under the metal background and darker. We demonstrate the phenomenon of contrast inversion in DNA STM imaging by controlled and spontaneous contrast inversions and by the dependence of the DNA apparent height with respect to the surface on the imaging bias voltage. Using these characterizations, we formulate a model explaining the above phenomenon by resonant tunneling through virtual states in the vacuum between the STM tip and the DNA molecule.

DNA↗

PubMed2006

Self-assembly of linear arrays of semiconductor nanoparticles on carbon single-walled nanotubes.

Ligand-stabilized nanocrystals (NCs) were strongly bound to the nanotube surfaces by simple van der Waals forces. Linear arrays of CdSe and InP quantum dots were formed by self-assembly using the grooves in bundles of carbon single-walled nanotubes (SWNTs) as a one-dimensional template. A simple geometrical model explains the ordering in terms of the anisotropic properties of the nanotube surface. CdSe quantum rods were also observed to self-organize onto SWNTs with their long axis parallel to the nanotube axis. This approach offers a route to the formation of ordered NC/SWNT architectures that avoids problems associated with surface derivatization.

Cadmium Compounds↗

PubMed2006

The interaction of diphosphonates with calcitic surfaces: understanding the inhibition activity in marble dissolution.

The rates of dissolution of calcitic Carrara marble have been reported to be significantly reduced in alkaline pH (pH 8.25) at 25 degrees C in the presence of (1-hydroxyethylidene)-1,1 diphosphonic acid (HEDP). The adsorption takes place at the calcite/water interface at the double layer through the interaction of charged surface species with the charged solution species of the adsorbate. The present work focused on obtaining a better understanding of the interaction of the calcite surface with HEDP. Calculations were performed according to the triple layer model, assuming the formation of surface complexes between the charged surface species of calcite and the species of HEDP dominant at pH 8.25. According to the model, the adsorbed species are located at the inner Helmholtz plane of the electrical double layer. Strong lateral interactions between the adsorbed species were suggested and were corroborated from the calculation of the respective energy, which was equal to 69 kJ mol(-1). The adsorption isotherm was consistent with the proposed model at low surface coverage values, while discrepancies between the values experimentally measured and the predicted were found at higher adsorbate concentrations. The deviations from the predicted values were attributed to the fact that HEDP adsorption on calcite resulted in the formation of multiple layers. The model explained adequately the changes in the zeta-potential values of calcite in the presence of HEDP in the solution which resulted in charge reversal upon adsorption.

Journal Article↗

PubMed1998

Life satisfaction among Chinese elderly in Beijing.

The present study examined correlates of life satisfaction among 350 Chinese elderly aged 65 or older. Subjects consisted of a clinic sample (n = 200) and a randomly selected community sample (n = 150) recruited from the same area in Beijing. Linear regression analysis was performed, using health, financial status, and family support as independent variables. Results showed that the regression model explained 38 percent of the variance in life satisfaction in the total sample, 34 percent and 43 percent of the variance respectively in the clinical and community samples. Life satisfaction was significantly predicted by health and financial status among community elderly and by health, financial status, as well as family support among outpatient elderly. Findings suggest that the socio-cultural context has exerted important impacts on the Chinese elderly's life satisfaction.

Journal Article↗

PubMed2000

SBP, SECIS binding protein, binds to the RNA fragment upstream of the Sec UGA codon in glutathione peroxidase mRNA.

In mammals, most of the selenium contained in the body is present as an unusual amino acid, selenocysteine (Sec), whose codon is UGA. Because the UGA codon is typically recognized as a translation stop signal, it is intriguing how a cell recognizes and distinguishes a UGA Sec codon from a UGA stop codon. For eukaryotic selenoprotein mRNAs, it has been proposed that a conserved stem-loop structure designated the Sec insertion sequence (SECIS) in the 3'-untranslated (3'-UTR) region is required for recognition of UGA as a Sec codon. Some proteins which bind to SECIS (SBP) have been reported. However, it is not clear how the SECIS element in the 3'-UTR can mediate Sec insertion far at the in-frame UGA Sec codons. The idea that there must be a signal near the UGA Sec codon is still considered. Therefore, we searched for a protein which binds to an RNA sequence surrounding the UGA Sec codon on human glutathione peroxidase (GPx) mRNA. We found a protein which strongly bound to the RNA fragment upstream of the UGA Sec codon. However, this protein did not bind to the RNA sequence downstream of the UGA codon. This protein also bound to the SECIS sequence in the 3'-UTR of human GPx, and this binding to SECIS was competed with the RNA fragment upstream of the UGA Sec codon. Comparison of the RNA fragment with the SECIS fragment identified the conserved regions, which appeared in the region upstream of the in-frame UGA Sec codon of Se-protein mRNAs. Thus, this study proposes a novel model to understand the mechanisms of Sec incorporation at the UGA Sec codon, especially the regions upstream of the UGA codon of mRNAs of mammalian selenoproteins. This model explains that the stem-loop structure covering the UGA codon is recognized by SBP and how the UGA Sec codon escapes from attack by eRF of the peptide releasing factor.

3' Untranslated Regions↗

PubMed2002

Health-related quality of life in type 1 diabetes without or with symptoms of long-term complications.

OBJECTIVE: To measure subjective health-related quality of life (HRQoL) of patients with type 1 diabetes and describe the influence of symptoms of diabetes-related long-term complications on HRQoL. METHODS: The 15-D health-related quality of life measure (15D) was used to measure HRQoL of a representative sample of Finnish insulin-treated patients expected to have type 1 diabetes. Background data were gathered with a separate questionnaire. A tobit (censored regression) model was constructed to estimate the effects of symptoms of complications on HRQoL and to separate these effects from those of other health problems and aging. RESULTS: The 15D scores declined markedly with increasing age, and the prevalence of symptoms of long-term complications increased. The tobit regression model showed that these symptoms have a significant negative influence on HRQoL. The model explained over 50% of the variation in the 15D scores. CONCLUSIONS: High prevalence of symptoms of long-term complications combined with their significant negative influence on HRQoL causes substantial losses in terms of quality of life and utility from both individual and societal perspectives. Thus, the importance of secondary prevention, i.e., prevention of complications by better metabolic control, and also the so-far theoretic possibility to prevent type 1 diabetes itself is emphasized.

Adolescent↗

PubMed2002

In-vitro forming of calcium phosphate layer on sol-gel hydroxyapatite-coated metal substrates.

In-vitro deposition of calcium phosphate layer (CPL) on metallic substrate requires special surface preparation in order to provide an interfacial bond. In this work 316 stainless steel surface is modified through deposition of a thin film ( approximately 0.5 microm) of sol-gel hydroxyapatite (SG-HA). This well-bonded film acts as an intermediary and nucleation surface of the CPL film. The SG-HA films were annealed at 375 degrees C (samples coded 375-ACS) and 400 degrees C (400-ACS) to achieve different crystallinity of the films, and thus to affect and study the CPL nucleation process. The CPL growth was investigated in terms of deposition kinetics and microstructural development. A deposition rate of dense CPL of about 0.43 microm/day was achieved on the crystallized film of 400-ACS, and 0.22 microm/day of porous CPL on amorphous 375-ACS. A compositional variation of Ca/P ratio across the CPL film thickness (400-ACS) was observed. Lower Ca/P ratio of 1.2 was detected near the substrate-CPL interface and about 1.5 near the solution-CPL interface. Infrared analysis showed the CPL to be of apatitic calcium-deficient structure. Kinetic model explaining the advancement of the CPL upon the in-vitro immersion is proposed.

Journal Article↗

PubMed2002

Dissolution and partitioning behavior of hydrophobic ion-paired compounds.

PURPOSE: This study was conducted to determine the effects of counterion hydrophobicity on organic/aqueous partition coefficients for hydrophobic ion paired (HIP) complexes. Furthermore, the coupled dissolution and reverse ion-exchange kinetics for dissolution of HIP complexes into aqueous electrolyte solutions were measured and mathematically modeled. METHODS: HIP complexes of model drugs tacrine and l-phenylephrine were formed using linear sodium alkylsulfates and bis (2-ethylhexyl sodium sulfosuccinate). Equilibrium partition coefficients between chloroform and aqueous solutions for the complexes and the kinetics of dissolution of the complexes in buffered aqueous solutions were measured. RESULTS: The chloroform/aqueous partition coefficients for l-phenylephrine/bis (2-ethylhexyl sodium sulfosuccinate) complexes decrease with increasing molar surface tension increment of salts added to the aqueous solution. The logarithm of the partition coefficient for a homologous series of alkyl sulfate complexes decreases as the hydrophilic-lipophilic balance number increases. Dissolution of HIP complexes in deionized water shows first order kinetics, whereas dissolution in aqueous electrolyte solutions shows biphasic kinetics. A kinetic model explains these dissolution rates. CONCLUSIONS: Solubility and dissolution rates for HIP complexes depend on the hydrophobic-lipophilic balance number of the organic counter ion as well as on the electrolyte composition of aqueous solutions. Reverse ion-exchange kinetics are sufficiently slow to allow HIP complexes to be considered simple prodrugs.

Hydrophobic and Hydrophilic Interactions↗