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Sample records for acidic remineralization model

  1. Nondestructive monitoring of the repair of enamel artificial lesions by an acidic remineralization model using polarization – sensitive optical coherence tomography

    PubMed Central

    Kang, Hobin; Darling, Cynthia L.; Fried, Daniel

    2011-01-01

    Objectives It is difficult to completely remineralize carious lesions because diffusion into the interior of the lesion is inhibited as new mineral is deposited in the outermost layers. In previous remineralization studies employing polarization sensitive optical coherence tomography (PS-OCT), two models of remineralization were employed and in both models there was preferential deposition of mineral in the outer most layer. In this study we attempted to remineralize the entire lesion using an acidic remineralization model and demonstrate that this remineralization can be monitored using PS-OCT. Methods Artificial lesions approximately 100–150 µm in-depth were exposed to an acidic remineralization regimen and the integrated reflectivity from the lesions was measured before and after remineralization using PS-OCT. Results Automated integration routines worked well for assessing the integrated reflectivity for the lesion areas after remineralization. Although there was a high degree of remineralization, there was still incomplete remineralization of the body of the lesion. Conclusion This study demonstrated that PS-OCT can be used to non-destructively measure changes in lesion structure and severity upon exposure to an acidic remineralization model. This study also demonstrated that automated algorithms can be used to assess the lesion severity even with the presence of a weakly reflective surface zone. PMID:22204914

  2. Biomimetic remineralization of dentin

    PubMed Central

    Niu, Li-na; Zhang, Wei; Pashley, David H.; Breschi, Lorenzo; Mao, Jing; Chen, Ji-hua; Tay, Franklin R.

    2013-01-01

    Objectives Remineralization of demineralized dentin is important for improving dentin bonding stability and controlling primary and secondary caries. Nevertheless, conventional dentin remineralization strategy is not suitable for remineralizing completely-demineralized dentin within hybrid layers created by etch-and-rinse and moderately aggressive self-etch adhesive systems, or the superficial part of a caries-affected dentin lesion left behind after minimally invasive caries removal. Biomimetic remineralization represents a different approach to this problem by attempting to backfill the demineralized dentin collagen with liquid-like amorphous calcium phosphate nanoprecursor particles that are stabilized by biomimetic analogs of noncollagenous proteins. Methods This paper reviewed the changing concepts in calcium phosphate mineralization of fibrillar collagen, including the recently discovered, non-classical particle-based crystallization concept, formation of polymer-induced liquid- precursors (PILP), experimental collagen models for mineralization, and the need for using phosphate-containing biomimetic analogs for biomimetic mineralization of collagen. Published work on the remineralization of resin-dentin bonds and artificial caries-like lesions by various research groups was then reviewed. Finally, the problems and progress associated with the translation of a scientifically-sound concept into a clinically-applicable approach are discussed. Results and Significance The particle-based biomimetic remineralization strategy based on the PILP process demonstrates great potential in remineralizing faulty hybrid layers or caries-like dentin. Based on this concept, research in the development of more clinically feasible dentin remineralization strategy, such as incorporating poly(anionic) acid-stabilized amorphous calcium phosphate nanoprecursor-containing mesoporous silica nanofillers in dentin adhesives, may provide a promising strategy for increasing of the

  3. Phosphoric acid esters cannot replace polyvinylphosphonic acid as phosphoprotein analogs in biomimetic remineralization of resin-bonded dentin.

    PubMed

    Mai, Sui; Kim, Young Kyung; Toledano, Manuel; Breschi, Lorenzo; Ling, Jun Qi; Pashley, David H; Tay, Franklin R

    2009-10-01

    Polyvinylphosphonic acid (PVPA), a biomimetic analog of phosphoproteins, is crucial for recruiting polyacrylic acid (PAA)-stabilized amorphous calcium phosphate nanoprecursors during biomimetic remineralization of dentin collagen matrices. This study tested the null hypothesis that phosphoric acid esters of methacrylates in dentin adhesives cannot replace PVPA during bimimetic remineralization of resin-dentin interfaces. Human dentin specimens were bonded with: (I) XP Bond, an etch-and-rinse adhesive using moist bonding; (II) XP Bond using dry bonding; (III) Adper Prompt L-Pop, a self-etching adhesive. The control medium contained only set Portland cement and a simulated body fluid (SBF) without any biomimetic analog. Two experimental Portland cement/SBF remineralization media were evaluated: the first contained PAA as the sole biomimetic analog, the second contained PAA and PVPA as dual biomimetic analogs. No remineralization of the resin-dentin interfaces could be identified from specimens immersed in the control medium. After 2-4 months in the first experimental medium, specimens exhibited either no remineralization or large crystal formation within hybrid layers. Only specimens immersed in the second remineralization medium produced nanocrystals that accounted for intrafibrillar remineralization within hybrid layers. The null hypothesis could not be rejected; phosphoric acid esters in dentin adhesives cannot replace PVPA during biomimetic remineralization of adhesive-bonded dentin. PMID:19481792

  4. In vitro remineralization of acid-etched human enamel with Ca 3SiO 5

    NASA Astrophysics Data System (ADS)

    Dong, Zhihong; Chang, Jiang; Deng, Yan; Joiner, Andrew

    2010-02-01

    Bioactive and inductive silicate-based bioceramics play an important role in hard tissue prosthetics such as bone and teeth. In the present study, a model was established to study the acid-etched enamel remineralization with tricalcium silicate (Ca 3SiO 5, C 3S) paste in vitro. After soaking in simulated oral fluid (SOF), Ca-P precipitation layer was formed on the enamel surface, with the prolonged soaking time, apatite layer turned into density and uniformity and thickness increasingly from 250 to 350 nm for 1 day to 1.7-1.9 μm for 7 days. Structure of apatite crystals was similar to that of hydroxyapatite (HAp). At the same time, surface smoothness of the remineralized layer is favorable for the oral hygiene. These results suggested that C 3S treated the acid-etched enamel can induce apatite formation, indicating the biomimic mineralization ability, and C 3S could be used as an agent of inductive biomineralization for the enamel prosthesis and protection.

  5. Reactivity of fluoride dentifrices with artificial caries. III. Quantitative aspects of acquired acid resistance (AAR): F uptake, retention, surface hardening and remineralization.

    PubMed

    White, D J

    1991-01-01

    A pH cycling remineralization/dimineralization model has been used to compare remineralization and acid resistance benefits provided by commercial MFP and NaF dentifrices. Test results show that fluoride dentifrice systems were effective in enhancing lesion remineralization and providing acquired acid resistance (AAR) to carious lesions, with AAR benefits considerably greater in magnitude. Fluoride uptake into the carious lesions was associated with remineralization and AAR benefits. Dentifrices containing the highest levels of soluble ionic fluoride were found most effective in this protocol with MFP dentifrices showing significantly less activity. MFP dentifrice efficacy was enhanced slightly in calcium abrasives. The enhanced activity could be explained by increased levels of background ionic fluoride in the formulations. In contrast to the latter effects, a dual-active NaF+MFP dentifrice in a calcium abrasive system exhibited decreased efficacy relative to a silica abrasive formulation due to incompatibility of free fluoride ion. Comparison of analytical techniques for measurement of AAR in shallow lesions demonstrates that surface microhardness methods match radiographic measures and are thus adequate for ICT measurement of cariogenicity and F remineralization. PMID:1812910

  6. Evaluation of antibacterial and remineralizing nanocomposite and adhesive in rat tooth cavity model

    PubMed Central

    Li, Fang; Wang, Ping; Weir, Michael D.; Fouad, Ashraf F.; Xu, Hockin H. K.

    2014-01-01

    Antibacterial and remineralizing dental composites and adhesives were recently developed to inhibit biofilm acids and combat secondary caries. It is not clear what effect these materials will have on dental pulps in vivo. The objectives of this study were to investigate the antibacterial and remineralizing restorations in a rat tooth cavity model, and determine pulpal inflammatory response and tertiary dentin formation. Nanoparticles of amorphous calcium phosphate (NACP) and antibacterial dimethylaminododecyl methacrylate (DMADDM) were synthesized and incorporated into a composite and an adhesive. Occlusal cavities were prepared in the first molars of rats and restored with four types of restoration: Control composite and adhesive; control plus DMADDM; control plus NACP; and control plus both DMADDM and NACP. At 8 or 30 days (d), rat molars were harvested for histological analysis. For inflammatory cell response, regardless of time periods, NACP group and DMADDM+NACP group showed lower scores (better biocompatibility) than control group (p = 0.014 for 8 d, p = 0.018 for 30 d). For tissue disorganization, NACP and DMADDM+NACP had better scores than control (p = 0.027) at 30 d. At 8 d, restorations containing NACP had tertiary dentin thickness (TDT) that was 5-6 fold that of control. At 30 d, restorations containing NACP had TDT that was 4-6 fold that of control. In conclusion, novel antibacterial and remineralizing restorations were tested in rat teeth in vivo for the first time. Composite and adhesive containing NACP and DMADDM exhibited milder pulpal inflammation and much greater tertiary dentin formation, than control adhesive and composite. Therefore, the novel composite and adhesive containing NACP and DMADDM are promising as a new therapeutic restorative system to not only combat oral pathogens and biofilm acids as shown previously, but also facilitate the healing of the dentin-pulp complex. PMID:24583320

  7. Evaluation of antibacterial and remineralizing nanocomposite and adhesive in rat tooth cavity model.

    PubMed

    Li, Fang; Wang, Ping; Weir, Michael D; Fouad, Ashraf F; Xu, Hockin H K

    2014-06-01

    Antibacterial and remineralizing dental composites and adhesives were recently developed to inhibit biofilm acids and combat secondary caries. It is not clear what effect these materials will have on dental pulps in vivo. The objectives of this study were to investigate the antibacterial and remineralizing restorations in a rat tooth cavity model, and determine pulpal inflammatory response and tertiary dentin formation. Nanoparticles of amorphous calcium phosphate (NACP) and antibacterial dimethylaminododecyl methacrylate (DMADDM) were synthesized and incorporated into a composite and an adhesive. Occlusal cavities were prepared in the first molars of rats and restored with four types of restoration: control composite and adhesive; control plus DMADDM; control plus NACP; and control plus both DMADDM and NACP. At 8 or 30days, rat molars were harvested for histological analysis. For inflammatory cell response, regardless of time periods, the NACP group and the DMADDM+NACP group showed lower scores (better biocompatibility) than the control group (p=0.014 for 8days, p=0.018 for 30days). For tissue disorganization, NACP and DMADDM+NACP had better scores than the control (p=0.027) at 30days. At 8days, restorations containing NACP had a tertiary dentin thickness (TDT) that was five- to six-fold that of the control. At 30days, restorations containing NACP had a TDT that was four- to six-fold that of the control. In conclusion, novel antibacterial and remineralizing restorations were tested in rat teeth in vivo for the first time. Composite and adhesive containing NACP and DMADDM exhibited milder pulpal inflammation and much greater tertiary dentin formation than the control adhesive and composite. Therefore, the novel composite and adhesive containing NACP and DMADDM are promising as a new therapeutic restorative system to not only combat oral pathogens and biofilm acids as shown previously, but also facilitate the healing of the dentin-pulp complex. PMID:24583320

  8. In vitro remineralization of severely compromised bonded dentin.

    PubMed

    Mai, S; Kim, Y K; Kim, J; Yiu, C K Y; Ling, J; Pashley, D H; Tay, F R

    2010-04-01

    Biomimetic remineralization is potentially useful for the remineralization of incompletely resin-infiltrated collagen matrices created by etch-and-rinse adhesives. In this study, we tested the hypothesis that structurally altered dentin collagen cannot be remineralized to the same hierarchical order and dimension seen in structurally intact dentin collagen. The remineralization medium consisted of a set Portland cement/simulated body fluid system containing polycarboxylic acid and polyvinylphosphonic acid as biomimetic analogs. Remineralization of air-dried, collapsed hybrid layers was apparent after one month, with hybrid layers remineralized to 80-90% of their thickness after 2-4 months. A hypermineralized layer was seen on the hybrid layer surface, and tubular orifices were occluded with apatite deposits that resembled those present in non-carious cervical dentin. Structurally altered collagen is unlikely to be remineralized to the same hierarchical order and dimension as seen in intact dentin. The aggressively air-dried acid-etched dentin remineralization model also sheds light on the mechanism of sclerotic dentin formation. PMID:20173183

  9. Regional variability in particulate organic matter remineralization depths: an optimization and sensitivity study using a fast Earth system model

    NASA Astrophysics Data System (ADS)

    Wilson, Jamie; Barker, Stephen; Ridgwell, Andy

    2015-04-01

    Nutrient distributions and atmospheric CO2 concentrations are sensitive to changes in the global average depth of particulate organic matter (POM) remineralization in models. Model optimization studies have used this sensitivity to find global mean remineralization depths that result in the statistically best fit to tracer observations such as phosphate (PO4). However, recent global syntheses of sediment trap data have started to suggest the existence of significant spatial variability in the depth of POM remineralization. A number of hypothetical mechanisms have been proposed to explain this variability invoking a wide range of feedbacks on atmospheric CO2. Progress has been hindered by the relatively low sampling density of sediment trap data. In response to this, we explore whether there is an optimal set of regionally variable remineralization depths in an Earth system model that best fits observed PO4 fields and how robust these solutions are. We develop a new computationally fast phosphorous-only version of the Earth system model GENIE using a transport matrix to represent steady-state circulation. The ocean is divided into 15 biogeochemical biomes within which the remineralization depth is an independent parameter. Latin hypercube sampling is used to produce an ensemble of runs that efficiently sample across the range of potential combinations of remineralization depths, producing probability distributions for each region. Despite sensitivity to the global remineralization depth, we find that PO4 is actually relatively insensitive to regional changes in remineralization. An optimal combination of remineralization depths in the Atlantic is found that predicts deeper remineralization in the low latitudes and shallower at high latitudes, matching sediment trap observations. Shallow remineralization is also predicted in the North Pacific. However, remineralization depths in the Southern Ocean, South and Equatorial Pacific, and Indian Ocean cannot be successfully

  10. Quantitative remineralization evolution kinetics of artificially demineralized human enamel using photothermal radiometry and modulated luminescence.

    PubMed

    Hellen, Adam; Mandelis, Andreas; Finer, Yoav; Amaechi, Bennett T

    2011-11-01

    Human molars were subjected to demineralization in acid gel followed by incubation in remineralization solutions without or with fluoride (1 or 1000 ppm). Photothermal radiometry (PTR) and modulated luminescence (LUM) frequency scans were performed prior to and during de/remineralization treatments. Transverse Micro-Radiography (TMR) analysis followed at treatment conclusion to determine mineral loss and lesion depth. The remineralization process illustrated a complex interplay between surface and subsurface mineral deposition, confining the thermal-wave centroid toward the dominating layer. Experimental amplitudes and phases were fitted to a coupled diffuse-photon-density-wave and thermal-wave theoretical model used to quantitatively evaluate evolving changes in thermal and optical properties of de/remineralized enamel lesions. Additional information obtained from the LUM data corroborated the remineralization kinetics affecting the PTR signals. The results pointed to enhanced effectiveness of subsurface lesion remineralization in the presence of fluoride. PMID:21761572

  11. Current strategies in dentin remineralization.

    PubMed

    Hernández, Marcela; Cobb, Deborah; Swift, Edward J

    2014-01-01

    Partial caries removal procedures are used clinically in an attempt to conserve tooth structure and prevent pulp damage. Within this approach, the caries-infected dentin is removed, and the partially demineralized caries-affected dentin is preserved and sealed with materials that enhance remineralization. Fluoride-releasing glass ionomers have been commonly used for this purpose. Recent studies have shown potential for other cements and bioactive adhesive materials to promote dentin repair through various strategies. These strategies include ion releasing of Ca-P and the guided tissue remineralization or biomimetic remineralization of dentin. The latter is potentially useful in the remineralization of the demineralized acid-etched dentin that is incompletely infiltrated by adhesives in dentin bonding. The purpose of this Critical Appraisal is to provide the clinician with a summary of current literature that clarifies understanding of the process of dentin remineralization and to describe current strategies in this area. PMID:24612484

  12. Monitoring the remineralization of early simulated lesions using a pH cycling model with CP-OCT

    NASA Astrophysics Data System (ADS)

    Kang, Hobin; Chan, Kenneth; Darling, Cynthia L.; Fried, Daniel

    If caries lesions are detected early enough they can be arrested by chemical intervention and dietary changes without the need for chemical intervention. Optical coherence tomography is ideally suited to monitor the changes that occur in caries lesions as a result of nonsurgical intervention, since OCT can nondestructively image the internal structure of the lesion. One of the most important changes that occurs in a lesion is preferential deposition of mineral in the outer surface zone. The deposition creates a highly mineralized and weakly scattering surface zone that is clearly visible in OCT images. Since this zone is near the highly reflective surface it is necessary to use cross-polarization OCT imaging to resolve this zone. Several CP-OCT studies have been conducted employing different remineralization models that produce lesions with varying mineral gradients. Previous studies have also demonstrated that automated algorithms can be used to assess the lesion depth and severity even with the presence of the weakly reflective surface zone. In this study we investigated the remineralization of lesions of varying severity using a pH cycling remineralization model and the change of the lesion was monitored using CP-OCT. Although the lesion depth and severity decreased after remineralization, there was still incomplete remineralization of the body of the lesion.

  13. An in situ model for simultaneous assessment of inhibition of demineralization and enhancement of remineralization.

    PubMed

    Featherstone, J D; Zero, D T

    1992-04-01

    In situ models to assess the ability of oral care products or food components to enhance remineralization and/or inhibit demineralization of tooth enamel or roots must be very carefully designed to minimize the confounding effects of the many variables involved. Controlling these variables as closely as possible is essential if meaningful answers are to be obtained from the models. We have developed an in situ model which combines the experience of several groups. Detailed screening of subjects is essential. Selection criteria should include good general health, good dental health, mandibular partial denture, at least eight natural teeth, no active caries lesions, known fluoride history, normal salivary function, and no medications that affect salivary function. Each subject carries a sound enamel slab and an enamel slab with a pre-formed caries-like lesion (demineralized in vitro) in his/her denture on each side of the mouth for test periods of two or four weeks. The demineralization challenge is controlled by extra-oral immersion of the appliances in sucrose daily. Daily product exposure or daily food component exposure is used as desired. Compliance indicators and a diet diary are included. Whole saliva flow rate (unstimulated), plaque acidogenicity, and salivary fluoride are monitored during the test periods. At the end of the test period, the test slabs are assessed for mineral change, after being sectioned, by means of cross-sectional microhardness or microradiography. The mineral loss or gain (delta M, microns x vol%), compared with adjacent control sections retained in the lab, is calculated as change in delta Z (microns x vol%), namely, delta M = delta ZTEST - delta ZCONTROL.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:1592963

  14. In vivo remineralization of acid-etched enamel in non-brushing areas as influenced by fluoridated orthodontic adhesive and toothpaste.

    PubMed

    Praxedes-Neto, Otávio José; Borges, Boniek Castillo Dutra; Florêncio-Filho, Cícero; Farias, Arthur Costa Rodrigues; Drennan, John; De Lima, Kenio Costa

    2012-07-01

    This study aimed to evaluate the in vivo remineralization of acid-etched enamel in non-brushing areas as influenced by fluoridated orthodontic adhesive and toothpaste. One hundred and twenty teeth from 30 volunteers were selected. The teeth were assigned to four treatments: no treatment (negative control); 37% phosphoric acid-etching (PAE) (positive control); PAE + resin-modified glass ionomer cement (RMGIC); and, PAE + composite resin. Patients brushed teeth with fluoridated (n = 15) or non-fluoridated (n = 15) toothpastes, so that etched enamel was protected with screens and it was not in contact with the brush bristles. Remineralization was evaluated by means of laser fluorescence (LF), environmental scanning electronic microscopy, and energy dispersive spectrometry after extraction. The LF means were compared by means of Wilcoxon and Mann Whitney tests. Environmental scanning electron microscopy scores were compared among the groups using a Kruskal Wallis test, whereas the Ca/P ratio was evaluated by means of an Analysis of Variance with subparcels (treatments) and Tukey's post-hoc test. There were no statistically significant differences between the tooth pastes and between the orthodontic adhesives evaluated. Most teeth presented only partial enamel remineralization. Therefore, the fluoride released by the RMGIC was not enough to cause increased crystal regrowth in the acid-etched enamel. The use of fluoridated toothpaste did not provide positive additional effect. PMID:22298375

  15. Biomimetic remineralization of demineralized dentine using scaffold of CMC/ACP nanocomplexes in an in vitro tooth model of deep caries.

    PubMed

    Chen, Zhen; Cao, Shansong; Wang, Haorong; Li, Yanqiu; Kishen, Anil; Deng, Xuliang; Yang, Xiaoping; Wang, Yinghui; Cong, Changhong; Wang, Huajun; Zhang, Xu

    2015-01-01

    Currently, it is still a tough task for dentists to remineralize dentine in deep caries. The aim of this study was to remineralize demineralized dentine in a tooth model of deep caries using nanocomplexes of carboxymethyl chitosan/amorphous calcium phosphate (CMC/ACP) based on mimicking the stabilizing effect of dentine matrix protein 1 (DMP1) on ACP in the biomineralization of dentine. The experimental results indicate that CMC can stabilize ACP to form nanocomplexes of CMC/ACP, which is able to be processed into scaffolds by lyophilization. In the single-layer collagen model, ACP nanoparticles are released from scaffolds of CMC/ACP nanocomplexes dissolved and then infiltrate into collagen fibrils via the gap zones (40 nm) to accomplish intrafibrillar mineralization of collagen. With this method, the completely demineralized dentine was partially remineralized in the tooth mode. This is a bottom-up remineralizing strategy based on non-classical crystallization theory. Since nanocomplexes of CMC/ACP show a promising effect of remineralization on demineralized dentine via biomimetic strategy, thereby preserving dentinal tissue to the maximum extent possible, it would be a potential indirect pulp capping (IPC) material for the management of deep caries during vital pulp therapy based on the concept of minimally invasive dentistry (MID). PMID:25587986

  16. Biomimetic Remineralization of Demineralized Dentine Using Scaffold of CMC/ACP Nanocomplexes in an In Vitro Tooth Model of Deep Caries

    PubMed Central

    Chen, Zhen; Cao, Shansong; Wang, Haorong; Li, Yanqiu; Kishen, Anil; Deng, Xuliang; Yang, Xiaoping; Wang, Yinghui; Cong, Changhong; Wang, Huajun; Zhang, Xu

    2015-01-01

    Currently, it is still a tough task for dentists to remineralize dentine in deep caries. The aim of this study was to remineralize demineralized dentine in a tooth model of deep caries using nanocomplexes of carboxymethyl chitosan/amorphous calcium phosphate (CMC/ACP) based on mimicking the stabilizing effect of dentine matrix protein 1 (DMP1) on ACP in the biomineralization of dentine. The experimental results indicate that CMC can stabilize ACP to form nanocomplexes of CMC/ACP, which is able to be processed into scaffolds by lyophilization. In the single-layer collagen model, ACP nanoparticles are released from scaffolds of CMC/ACP nanocomplexes dissolved and then infiltrate into collagen fibrils via the gap zones (40 nm) to accomplish intrafibrillar mineralization of collagen. With this method, the completely demineralized dentine was partially remineralized in the tooth mode. This is a bottom-up remineralizing strategy based on non-classical crystallization theory. Since nanocomplexes of CMC/ACP show a promising effect of remineralization on demineralized dentine via biomimetic strategy, thereby preserving dentinal tissue to the maximum extent possible, it would be a potential indirect pulp capping (IPC) material for the management of deep caries during vital pulp therapy based on the concept of minimally invasive dentistry (MID). PMID:25587986

  17. Modelling Biogenic Carbon Cycling and Remineralization In The Mesopelagic. 2. Rates and Patterns.

    NASA Astrophysics Data System (ADS)

    Rivkin, R. B.; Legendre, L.; Nagata, T.; Bussey, H.; Matthews, P.; Churchill, D.

    Both dissolved (DOC) and particulate organic carbon (POC) are exported from the surface ocean into the mesopelagic layer (i.e. twilight zone; ~100 to 1000 m). Rela- tively little is known about processes controlling the fate and loss rates of this biogenic carbon (BC). Trap studies suggest that about 90% of the POC that is exported from the euphotic zone is remineralized between 100 and 1000m, however the remineral- ization of DOC is largely uncharacterized. The BC that is transferred or buried below the permanent pycnocline (i.e. sequestration, S) is isolated from the atmosphere for long periods (from hundred to million years) and is therefore of significance to global climate. The sequestration of BC can be computed from euphotic zone export (E) and the subsequent remineralization (R) of BC in the mesopelagic layer. Since both POC and DOC are respired, sequestration can be estimated as S = E - R. Unfortunately there are very few direct measurements of R in the mesopelagic layer. We therefore estimated this property, at the global scale, from a meta-analysis of the distributions of physical, chemical and bacterial properties in the mesopelagic layer. We computed heterotrophic respiration from empirical relationships among temperature, DOC, and bacterial biomass, production and growth efficiency. Preliminary estimates of R are 11 to 35 (mean = 22) Gt C/year for the World Ocean. These values are 28 to 88% of the computed upper ocean respiration of ~40 Gt C/y. These data suggest that global dissolved and particulate primary production may be >75 Gt/y.

  18. Appraisal of the remineralizing potential of child formula dentifrices on primary teeth: An in vitro pH cycling model

    PubMed Central

    Kiranmayi, M.; Nirmala, S. V. S. G.; Nuvvula, Sivakumar

    2015-01-01

    Aim: To evaluate the remineralizing potential of child formula dentifrices on primary teeth using an in vitro 7 days pH cycling model. Materials and Methods: Twenty-one primary teeth were placed in demineralizing solution for 96 h to produce artificial carious lesions; then cut longitudinally into 100–150 μm thick sections and randomly assigned to three groups. Sections in Group A were treated with dentifrice containing 458 ppm monofluorophosphate (MFP) and sections in Group B with 500 ppm sodium fluoride (NaF). Group C sections were treated with a nonfluoridated dentifrice. Results: Group A (458 ppm MFP) and Group B (500 ppm NaF) showed significant decrease in lesion depth, whereas Group C (non F) showed a significant increase in depth (P ≤ 0.05, paired t-test). Conclusion: Though dentifrices containing 458 ppm MFP and 500 ppm NaF demonstrated remineralization of carious lesions, it was not complete. Therefore, it is also important to emphasize on other preventive methods in the prevention and/or reversal of carious lesions. PMID:25821382

  19. Influence of nutrient utilization and remineralization stoichiometry on phytoplankton species and carbon export: A modeling study at BATS

    NASA Astrophysics Data System (ADS)

    Salihoglu, B.; Garçon, V.; Oschlies, A.; Lomas, M. W.

    2008-01-01

    The primary objective of this research is to understand the underlying mechanisms of the time-varying flux of carbon in the Sargasso Sea. To address this objective, a one-dimensional multi-component lower trophic level ecosystem model that includes detailed algal physiology as well as nutrient cycles is used at the Bermuda Atlantic Time-series Study (BATS, 31∘40'N, 64∘10'W) site. In this model autotrophic growth is represented by three algal groups and the cell quota approach is used to estimate algal growth and nutrient uptake. This model is tested and evaluated for year 1998 using the bimonthly BATS cruise data. Results show that phosphorus and dissolved organic matter (DOM) are necessary compartments to correctly simulate organic elemental cycles at the BATS site. Model results show that autotrophic eukaryotes and cyanobacteria (i.e. Prochlorococcus and Synechococcus) are the most abundant algal groups and are responsible for 63% and 33% of carbon production in the region, respectively. Sensitivity analyses show that the annual contribution of nitrogen fixation and atmospheric nitrogen deposition to new production is approximately 9% and 3%, respectively. However, the recycled nitrogen and phosphorus are important components of the ecosystem dynamics because sustained growth of algal groups depends on remineralized nutrients which accounts for 75% of the annual carbon production. Nutrient uptake and remineralization stoichiometry can play an important role in determining the surface ocean nutrient distribution. Model results suggest phosphate limitation even during the spring bloom. Phosphate may thus limit the growth of all algal groups throughout the year.

  20. Functional remineralization of carious dentin

    NASA Astrophysics Data System (ADS)

    Pugach, Megan Kardon

    A primary goal of dental tissue engineering is the biological reconstruction of tooth substrate destroyed by caries or other diseases affecting tooth mineralization. Traditionally, dentists treat caries by using invasive techniques to remove the diseased dental tissue and restore the lesion, ideally preventing further progression of decay. Success in strategies associated with remineralization of enamel and root caries have contributed to the less invasive prospect of remineralization of dentinal carious lesions. The central hypothesis of this dissertation is that carious dentin lesions can be remineralized if the lesions contain residual mineral. Caries Detector (CD) stained zones (pink, light pink, transparent and normal) of arrested carious dentin lesions were characterized according to microstructure by atomic force microscopy (AFM) imaging, mineral content by digital transverse microradiography, and nanomechanical properties by AFM-based nanoindentation. CD-stained and unstained zones had significantly different microstructure, mineral content and nanomechanical properties. Furthermore, the most demineralized carious zone contained residual mineral. To obtain reproducible, standardized dentin caries lesions, we characterized the lesions from an artificial carious dentin lesion model using a 0.05M acetate demineralization buffer. The artificial caries-like lesions produced by the buffer had similar mineral content and nanomechanical properties in the stained and unstained zones as natural dentin lesions. Both natural and artificial lesions had significant correlations between mineral content and nanomechanical properties. Mineral crystallite size and shape was examined by small angle x-ray scattering. Both natural and artificial carious dentin had different mineral sizes than normal dentin. Collagen in natural and artificial carious dentin lesions was examined by trichrome stain, AFM high-resolution imaging, and UV resonance Raman spectroscopy, to determine if

  1. Remineralization of eroded enamel by a NaF rinse containing a novel calcium phosphate agent in an in situ model: a pilot study

    PubMed Central

    Amaechi, Bennett T; Karthikeyan, Ramalingam; Mensinkai, Poornima K; Najibfard, Kaveh; Mackey, Allen C; Karlinsey, Robert L

    2010-01-01

    Purpose An in situ study evaluated the remineralization potential of 225 ppm fluoride (F) rinses with and without a calcium phosphate agent (TCP-Si-Ur) on eroded enamel. Methods 20 human patients participated in this IRB approved study. Enamel blocks extracted from 20 human molars were assigned to each of the three study phases (G1, G2, G3). Each block was eroded using 1% citric acid (pH = 2.5), with a slice cut from each block to establish baseline lesion parameters (ie, integrated mineral loss ΔZ, and lesion depth LD) using transverse microradiography (TMR). Participants and assigned blocks were randomly divided into three 28-day phases. The blocks were mounted into modified orthodontic brackets and bonded to the buccal surface of one of the subject’s mandibular molars. The appliance remained in the subject’s mouth for 28 days. Prior to each study phase, participants observed a one-week-washout period using a fluoride-free dentifrice. In each phase, participants brushed with the fluoride-free dentifrice for 1 min, followed by one of the following coded treatments: G1: 225 ppm F + 40 ppm TCP-Si-Ur rinse (1 min); G2: 225 ppm F rinse (1 min); G3: no rinse (saliva-only). After each phase, appliances were removed and specimens were analyzed using TMR. Results TMR data (ie, ΔZ and LD) revealed all three groups significantly remineralized eroded enamel (paired t-tests, P < 0.001). Net mineralization (% change in ΔZ, LD) were as follows (mean (std.dev): G1: 44.1 (22.6), 30.5 (27.0); G2: 30.0 (7.4), 29.4 (10.5); G3: 23.8 (16.4), 25.7 (15.5). Furthermore, G1 was found to cause significantly more remineralization than G2 (P = 0.039) and G3, (P = 0.002). Conclusion Mouthrinse containing 225 ppm F plus TCP-Si-Ur provided significantly greater remineralization relative to 225 ppm F only or saliva alone. PMID:23662086

  2. Box-modeling of the impacts of atmospheric nitrogen deposition and benthic remineralization on the nitrogen cycle of the eastern tropical South Pacific

    NASA Astrophysics Data System (ADS)

    Su, B.; Pahlow, M.; Oschlies, A.

    2015-09-01

    Both atmospheric deposition and benthic remineralization influence the marine nitrogen cycle, and hence ultimately also marine primary production. The biological and biogeochemical relations of the eastern tropical South Pacific (ETSP) to nitrogen deposition, benthic denitrification and phosphate regeneration are analysed in a prognostic box model of the oxygen, nitrogen and phosphorus cycles in the ETSP. In the model, atmospheric nitrogen deposition based on estimates for the years 2000-2009 is offset by half by reduced N2 fixation, with the other half transported out of the model domain. Both model- and data-based benthic denitrification are found to trigger nitrogen fixation, partly compensating for the NO3- loss. Since phosphate is the ultimate limiting nutrient in the model, enhanced sedimentary phosphate regeneration under suboxic conditions stimulates primary production and subsequent export production and NO3- loss in the oxygen minimum zone (OMZ). A sensitivity analysis of the local response to both atmospheric deposition and benthic remineralization indicates dominant stabilizing feedbacks in the ETSP, which tend to keep a balanced nitrogen inventory, i.e., nitrogen input by atmospheric deposition is counteracted by decreasing nitrogen fixation; NO3- loss via benthic denitrification is partly compensated by increased nitrogen fixation; enhanced nitrogen fixation stimulated by phosphate regeneration is partly removed by the stronger water-column denitrification. Even though the water column in our model domain acts as a NO3- source, the ETSP including benthic denitrification might become a NO3- sink.

  3. Quantitative examination of demineralized and remineralized dental lesions using photothermal radiometry and modulated luminescence

    NASA Astrophysics Data System (ADS)

    Hellen, Adam; Mandelis, Andreas; Finer, Yoav; Amaechi, Bennett

    2010-02-01

    The development of photothermal techniques to detect thermal waves in biological tissue has occurred with a concomitant advancement in the extraction of material thermophysical properties and knowledge regarding the internal structure of a medium. Human molars (n=37) were subjected to demineralization in acid gel (pH 4.5, 10 days), followed by incubation in different fluoride-containing remineralization solutions. PTR-LUM frequency scans (1 Hz - 1 kHz) were performed prior to and during demineralization and remineralization treatments. Transverse Micro-Radiography (TMR) analysis followed at treatment conclusion. A coupled diffuse-photon-density-wave and thermal-wave theoretical model was used to quantitatively evaluate changes in thermal and optical properties of sound, demineralized and remineralized enamel. Amplitude increase and phase lag decrease in demineralized samples were consistent with higher scatter of the diffuse-photon density field and thermal wave confinement to near-surface regions. A remineralized sample illustrates a complex interplay between surface and subsurface processes, confining the thermal-wave centroid toward the dominating layer. PTR-LUM sensitivity to changes in tooth mineralization coupled with optical and thermal property extraction illustrates the technique's potential for non-destructive evaluation of multi-layered turbid media.

  4. Reactive-transport modeling of iron diagenesis and associated organic carbon remineralization in a Florida (USA) subterranean estuary

    USGS Publications Warehouse

    Roy, Moutusi; Martin, Jonathan B.; Smith, Christopher G.; Cable, Jaye E.

    2011-01-01

    Iron oxides are important terminal electron acceptors for organic carbon (OC) remineralization in subterranean estuaries, particularly where oxygen and nitrate concentrations are low. In Indian River Lagoon, Florida, USA, terrestrial Fe-oxides dissolve at the seaward edge of the seepage face and flow upward into overlying marine sediments where they precipitate as Fe-sulfides. The dissolved Fe concentrations vary by over three orders of magnitude, but Fe-oxide dissolution rates are similar across the 25-m wide seepage face, averaging around 0.21 mg/cm2/yr. The constant dissolution rate, but differing concentrations, indicate Fe dissolution is controlled by a combination of increasing lability of dissolved organic carbon (DOC) and slower porewater flow velocities with distance offshore. In contrast, the average rate constants of Fe-sulfide precipitation decrease from 21.9 × 10-8 s-1 to 0.64 × 10-8 s-1 from the shoreline to the seaward edge of the seepage face as more oxygenated surface water circulates through the sediment. The amount of OC remineralized by Fe-oxides varies little across the seepage face, averaging 5.34 × 10-2 mg/cm2/yr. These rates suggest about 3.4 kg of marine DOC was remineralized in a 1-m wide, shore-perpendicular strip of the seepage face as the terrestrial sediments were transgressed over the past 280 years. During this time, about 10 times more marine solid organic carbon (SOC) accumulated in marine sediments than were removed from the underlying terrestrial sediments. Indian River Lagoon thus appears to be a net sink for marine OC.

  5. Remineralization of artificial dentinal caries lesions by biomimetically modified mineral trioxide aggregate.

    PubMed

    Qi, Yi-pin; Li, Nan; Niu, Li-na; Primus, Carolyn M; Ling, Jun-Qi; Pashley, David H; Tay, Franklin R

    2012-02-01

    Fluoride-releasing restorative materials are available for remineralization of enamel and root caries. However, remineralization of dentin is more difficult than remineralization of enamel due to the paucity of apatite seed crystallites along the lesion surface for heterogeneous crystal growth. Extracellular matrix proteins play critical roles in controlling apatite nucleation/growth in collagenous tissues. This study examined the remineralization efficacy of mineral trioxide aggregate (MTA) in phosphate-containing simulated body fluid (SBF) by incorporating polyacrylic acid and sodium tripolyphosphate as biomimetic analogs of matrix proteins for remineralizing caries-like dentin. Artificial caries-like dentin lesions incubated in SBF were remineralized over a 6 week period using MTA alone or MTA containing biomimetic analogs in the absence or presence of dentin adhesive application. Lesion depths and integrated mineral loss were monitored with microcomputed tomography. The ultrastructure of baseline and remineralized lesions was examined by transmission electron microscopy. Dentin remineralization was best achieved using MTA containing biomimetic analogs regardless of whether an adhesive was applied; dentinal tubules within the remineralized dentin were occluded by apatite. It is concluded that the version of MTA employed in this study may be doped with biomimetic analogs for remineralization of unbonded and bonded artificial caries-like lesions in the presence of SBF. PMID:22085925

  6. Zinc induces apatite and scholzite formation during dentin remineralization.

    PubMed

    Osorio, R; Osorio, E; Cabello, I; Toledano, M

    2014-01-01

    The aim of this study was to ascertain whether zinc may improve the repair ability of demineralized dentin. Dentin disks were demineralized by phosphoric acid during 15 s and immersed in artificial saliva, remineralizing solution, a zinc chloride solution and a zinc oxide solution. Dentin specimens were analyzed after 24 h and 1 month of storage. Surface morphology was assessed by atomic force and scanning electron microscopy, mechanical properties were analyzed by nanohardness testing in a TriboIndenter, and chemical changes at the surfaces were determined by X-ray diffraction, Raman and energy-dispersive elemental analyses. After phosphoric acid application, dentin was only partially demineralized. Demineralized dentin was remineralized after 24 h of storage in any of the tested solutions (nanohardness increased and hydroxylapatite formation was detected by Raman). Remineralization was maintained up to 1 month in dentin stored in remineralizing solution, zinc chloride and zinc oxide. Zinc and phosphate were important for hydroxylapatite homeostasis. Scholzite formation was encountered in dentin stored in zinc-containing solutions. Zinc might allow to reach the balance between dentin demineralization and remineralization processes. PMID:24513585

  7. Glutaraldehyde-induced remineralization improves the mechanical properties and biostability of dentin collagen.

    PubMed

    Chen, Chaoqun; Mao, Caiyun; Sun, Jian; Chen, Yi; Wang, Wei; Pan, Haihua; Tang, Ruikang; Gu, Xinhua

    2016-10-01

    The purpose of this study was to induce a biomimetic remineralization process by using glutaraldehyde (GA) to reconstruct the mechanical properties and biostability of demineralized collagen. Demineralized dentin disks (35% phosphoric acid, 10s) were pretreated with a 5% GA solution for 3min and then cultivated in a calcium phosphate remineralization solution. The remineralization kinetics and superstructure of the remineralization layer were evaluated by Raman spectroscopy, transmission electron microscopy, scanning electron microscopy and nanoindentation tests. The biostability was examined by enzymatic degradation experiments. A significant difference was found in dentin remineralization process between dentin with and without GA pretreating. GA showed a specific affinity to dentin collagen resulting in the formation of a cross-linking superstructure. GA pretreating could remarkably shorten remineralization time from 7days to 2days. The GA-induced remineralized collagen fibrils were well encapsulated by newly formed hydroxyapatite mineral nanocrystals. With the nano-hydroxyapatite coating, both the mechanical properties (elastic modulus and hardness) and the biostability against enzymatic degradation of the collagen were significantly enhanced, matching those of natural dentin. The results indicated that GA cross-linking of dentin collagen could promote dentin biomimetic remineralization, resulting in an improved mechanical properties and biostability. It may provide a promising tissue-engineering technology for dentin repair. PMID:27287165

  8. Novel amelogenin-releasing hydrogel for remineralization of enamel artificial caries

    PubMed Central

    Fan, Yuwei; Wen, Zezhang T; Liao, Sumei; Lallier, Thomas; Hagan, Joseph L; Twomley, Jefferson T; Zhang, Jian-Feng; Sun, Zhi; Xu, Xiaoming

    2013-01-01

    Recently, the use of recombinant full-length amelogenin protein in combination with fluoride has shown promising results in the formation of densely packed enamel-like structures. In this study, amelogenin (rP172)-releasing hydrogels containing calcium, phosphate, and fluoride were investigated for remineralization efficacy using in vitro early enamel caries models. The hydrogels were applied to artificial caries lesions on extracted human third molars, and the remineralization efficacy was tested in different models: static gel remineralization in the presence of artificial saliva, pH cyclic treatment at pH 5.4 acetic buffer and pH 7.3 gel remineralization, and treatment with multispecies oral biofilms grown in a continuous flowing constant-depth film fermenter. The surface microhardness of remineralized enamel increased significantly when amelogenin was released from hydrogel. No cytotoxicity was observed when periodontal ligament cells were cultured with the mineralized hydrogels. PMID:23338820

  9. Pigment preservation and remineralization in oxic coastal marine sediments

    SciTech Connect

    Furlong, E.T.; Carpenter, R.

    1988-01-01

    Complex mixtures of sedimentary chlorophyll degradation products were measured using high performance liquid chromatography (HPLC) in /sup 210/Pb dated box- and piston-core sediments. Sediments were collected from Dabob Bay, Washington, a coastal marine fjord conducive to studies yielding an understanding of the remineralization and diagenesis of organic carbon. Greater than 99% of the pheopigment flux out of the water column does not accumulate in the top 2 cm of sediment. Surface sediment pigment profiles indicate that pheophoribides are the dominant pheopigments observed, with concentrations decreasing rapidly with depth. Concentrations of chlorophyll c derivatives also decrease rapidly, but ratios of a/c pheopigments remain within ranges reported for natural and cultured phytoplankton. Sharp pheopigment concentrations decreases within the bioturbated surface sediments were modeled using a one dimensional mixing model. Sedimentary humic acid, fulvic acid, and residual humin associated pheopigments in sediments which had been previously acetone extracted to remove the lipophilic pheopigment fraction were typed by chromic acid oxidation and release of pyrrole derived maleimides. This humic associated pyrrole derived nitrogen, while a small fraction of total sedimentary or humic nitrogen, accounted for 16-75% of the total sedimentary pheopigment accumulation, and may be significant in understanding the diagenetic fate and transformation of pheopigments to petroporphyrins.

  10. Pigment preservation and remineralization in oxic coastal marine sediments

    NASA Astrophysics Data System (ADS)

    Furlong, Edward T.; Carpenter, Roy

    1988-01-01

    Complex mixtures of sedimentary chlorophyll degradation products were measured using high performance liquid chromatography (HPLC) in 210Pb dated box- and piston-core sediments. Sediments were collected from Dabob Bay, Washington, a coastal marine fjord conducive to studies yielding an understanding of the remineralization and diagenesis of organic carbon. Greater than 99% of the pheopigment flux out of the water column does not accumulate in the top 2 cm of sediment. Surface sediment pigment profiles indicate that pheophorbides are the dominant pheopigments observed, with concentrations decreasing rapidly with depth. Concentrations of chlorophyll c derivatives also decrease rapidly, but ratios of a/c pheopigments remain within ranges reported for natural and cultured phytoplankton. Sharp pheopigment concentration decreases within the bioturbated surface sediments (as defined by 210Pb activities) were modeled using a one dimensional mixing model. The in situ pheopigment decomposition rate, corrected for bioturbation and sediment accumulation, corresponds to an approximate half-life of 40 days. Sedimentary humic acid, fulvic acid, and residual humin associated pheopigments in sediments which had been previously acetone extracted to remove the lipophilic pheopigment fraction were typed by chromic acid oxidation and release of pyrrole derived maleimides. This humic associated pyrrole derived nitrogen, while a small fraction of total sedimentary or humic nitrogen, accounted for 16-75% of the total sedimentary pheopigment accumulation, and may be significant in understanding the diagenetic fate and transformation of pheopigments to petroporphyrins.

  11. Delivery of active agents from chewing gum for improved remineralization.

    PubMed

    Dodds, M W J; Chidichimo, D; Haas, M S

    2012-09-01

    Most surrogate measures of caries were developed to test products containing fluoride, typically at relatively high and closely controlled oral concentrations. However, since the primary mechanism for the remineralization of early enamel caries lesions by chewing gum is through stimulation of saliva, delivering Ca and Pi to the demineralized enamel lesion, established methods may lack the sensitivity to detect the additional benefit of an active agent without the strong remineralizing potential of fluoride. Issues related to the release of active agents from the gum matrix, dilution in the saliva, and limited oral retention time, along with taste, safety, regulatory, and cost concerns, impose further limitations. This paper reviews the efficacy of some active agents used in chewing gum for improved remineralization and includes results from in situ testing of calcium-containing gums, including calcium lactate, tetracalcium phosphate/dicalcium phosphate anhydrous, calcium citrate/encapsulated phosphate, and a calcium lactate/sodium phosphate blend. Despite promising in vitro data from these agents, they did not provide consistently superior results from in situ testing. There is a need to develop better predictive in vitro models for chewing gum, as well as improved sensitivity of in situ models to discriminate relatively small amounts of remineralization against a background of high biological variability. PMID:22899681

  12. Effects of quaternary ammonium chain length on the antibacterial and remineralizing effects of a calcium phosphate nanocomposite.

    PubMed

    Zhang, Ke; Cheng, Lei; Weir, Michael D; Bai, Yu-Xing; Xu, Hockin H K

    2016-03-01

    Composites containing nanoparticles of amorphous calcium phosphate (NACP) remineralize tooth lesions and inhibit caries. A recent study synthesized quaternary ammonium methacrylates (QAMs) with chain lengths (CLs) of 3-18 and determined their effects on a bonding agent. This study aimed to incorporate these QAMs into NACP nanocomposites for the first time to simultaneously endow the material with antibacterial and remineralizing capabilities and to investigate the effects of the CL on the mechanical and biofilm properties. Five QAMs were synthesized: DMAPM (CL3), DMAHM (CL6), DMADDM (CL12), DMAHDM (CL16), and DMAODM (CL18). Each QAM was incorporated into a composite containing 20% NACP and 50% glass fillers. A dental plaque microcosm biofilm model was used to evaluate the antibacterial activity. The flexural strength and elastic modulus of nanocomposites with QAMs matched those of a commercial control composite (n = 6; P > 0.1). Increasing the CL from 3 to 16 greatly enhanced the antibacterial activity of the NACP nanocomposite (P < 0.05); further increasing the CL to 18 decreased the antibacterial potency. The NACP nanocomposite with a CL of 16 exhibited biofilm metabolic activity and acid production that were 10-fold lesser than those of the control composite. The NACP nanocomposite with a CL of 16 produced 2-log decreases in the colony-forming units (CFU) of total microorganisms, total streptococci, and mutans streptococci. In conclusion, QAMs with CLs of 3-18 were synthesized and incorporated into an NACP nanocomposite for the first time to simultaneously endow the material with antibacterial and remineralization capabilities. Increasing the CL reduced the metabolic activity and acid production of biofilms and caused a 2-log decrease in CFU without compromising the mechanical properties. Nanocomposites exhibiting strong anti-biofilm activity, remineralization effects, and mechanical properties are promising materials for tooth restorations that inhibit caries

  13. Effects of quaternary ammonium chain length on the antibacterial and remineralizing effects of a calcium phosphate nanocomposite

    PubMed Central

    Zhang, Ke; Cheng, Lei; Weir, Michael D; Bai, Yu-Xing; Xu, Hockin HK

    2016-01-01

    Composites containing nanoparticles of amorphous calcium phosphate (NACP) remineralize tooth lesions and inhibit caries. A recent study synthesized quaternary ammonium methacrylates (QAMs) with chain lengths (CLs) of 3–18 and determined their effects on a bonding agent. This study aimed to incorporate these QAMs into NACP nanocomposites for the first time to simultaneously endow the material with antibacterial and remineralizing capabilities and to investigate the effects of the CL on the mechanical and biofilm properties. Five QAMs were synthesized: DMAPM (CL3), DMAHM (CL6), DMADDM (CL12), DMAHDM (CL16), and DMAODM (CL18). Each QAM was incorporated into a composite containing 20% NACP and 50% glass fillers. A dental plaque microcosm biofilm model was used to evaluate the antibacterial activity. The flexural strength and elastic modulus of nanocomposites with QAMs matched those of a commercial control composite (n = 6; P > 0.1). Increasing the CL from 3 to 16 greatly enhanced the antibacterial activity of the NACP nanocomposite (P < 0.05); further increasing the CL to 18 decreased the antibacterial potency. The NACP nanocomposite with a CL of 16 exhibited biofilm metabolic activity and acid production that were 10-fold lesser than those of the control composite. The NACP nanocomposite with a CL of 16 produced 2-log decreases in the colony-forming units (CFU) of total microorganisms, total streptococci, and mutans streptococci. In conclusion, QAMs with CLs of 3–18 were synthesized and incorporated into an NACP nanocomposite for the first time to simultaneously endow the material with antibacterial and remineralization capabilities. Increasing the CL reduced the metabolic activity and acid production of biofilms and caused a 2-log decrease in CFU without compromising the mechanical properties. Nanocomposites exhibiting strong anti-biofilm activity, remineralization effects, and mechanical properties are promising materials for tooth restorations that inhibit

  14. Bloom intensity and depth of remineralization of sedimenting carbon

    SciTech Connect

    Hill, P.S. )

    1990-01-09

    Under the assumption that physical encounter mechanisms mediate the rapid aggregation and sedimentation of phytoplankton cells during the waning stages of a bloom, a causal link between bloom intensity and depth of remineralization of sedimenting carbon is proposed. In model populations of suspended particles undergoing simultanous aggregation and sedimentation, the median size of settling aggregates increases with increasing particle encounter rate. In systems dominated by physical, rather than biological, aggregation mechanisms, encounter rate scales with number concentration aquared. Therefore, the size of cell aggregates exiting the surface ocean after blooms increases with increasing cell concentration. Theoretical and field studies of the remineralization rate of sedimenting carbon suggest that depth of remineralization is sensitive to the size of particles leaving the surface ocean. Large particles leaving the surface ocean. Large particles penetrate to greater depth than smaller ones before being remineralized. Therefore, depth of penetration of carbon scales with bloom intensity. This hypothesis holds implications for the food supply to the benthos, as well as for the proposed redistribution of carbon and alkelinity in the glacial ocean.

  15. Contemporary research findings on dentine remineralization.

    PubMed

    Zhong, Bo; Peng, Ce; Wang, Guanhong; Tian, Lili; Cai, Qiang; Cui, Fuzhai

    2015-09-01

    Dentine remineralization is important for the treatment of dentine caries and the bonding durability of dentine and resin materials in clinical practice. Early studies of dentine remineralization were mostly based on the classical pathway of crystallization, which involves large-scale deposition of calcium phosphate crystals on collagen and is achieved in a liquid environment containing mineral ions. Results from these studies were unsatisfactory and not suitable for clinical application because they did not simulate the ordering of hydroxyapatite in the collagen fibres of natural teeth. As studies on collagen type I and non-collagenous proteins have advanced, dentine biomimetic remineralization has become a popular research topic and has shifted to processes involving intrafibrillar remineralization, which is more similar to natural tooth formation. The objective of this review was to summarize current theory and research progress as it relates to dentine remineralization. PMID:23955967

  16. An in vitro study of the microstructure, composition and nanoindentation mechanical properties of remineralizing human dental enamel

    NASA Astrophysics Data System (ADS)

    Arsecularatne, J. A.; Hoffman, M.

    2014-08-01

    This paper describes the results of an in vitro investigation on the interrelations among microstructure, composition and mechanical properties of remineralizing human dental enamel. Polished enamel samples have been demineralized for 10 min in an acetic acid solution (at pH 3) followed by remineralization in human saliva for 30 and 120 min. Microstructure variations of sound, demineralized and remineralized enamel samples have been analysed using focused ion beam, scanning electron microscopy and transmission electron microscopy, while their compositions have been analysed using energy dispersive x-ray. Variations in the mechanical properties of enamel samples have been assessed using nanoindentation. The results reveal that, under the selected conditions, only partial remineralization of the softened enamel surface layer occurs where some pores remain unrepaired. As a result, while the nanoindentation elastic modulus shows an improvement following remineralization, hardness does not.

  17. In vitro remineralization of human and bovine white-spot enamel lesions by NaF dentifrices: A pilot study

    PubMed Central

    Karlinsey, R. L.; Mackey, A. C.; Walker, T. J.; Frederick, K. E.; Blanken, D. D.; Flaig, S. M.; Walker, E. R.

    2011-01-01

    The aim of this feasibility study was to evaluate the in vitro remineralization effects of four dentifrice systems using microhardness and fluoride uptake analyses. In vitro testing for the potential remineralization of the white-spot lesions in bovine and human enamel was performed using a 10-day pH cycling model. The study involved the following NaF silica-based dentifrices: 1) placebo (0 ppm F), 2) 500 ppm F, 3) 1150 ppm F, and 4) 500 ppm F plus functionalized tricalcium phosphate (fTCP). Each day consisted of four two-minute treatments, one four-hour acid challenge (pH = 5.0), and immersion in artificial saliva (pH = 7.0) between these events. After cycling, specimens were analyzed for surface microhardness (SMH), enamel fluoride uptake (EFU), and cross-sectional microhardness (CSM). Statistical analyses revealed significant differences (ANOVA, LSD, p<0.05) among the four groups, with the placebo and 500 ppm F dentifrices providing significantly less remineralization relative to the 1150 ppm F and 500 ppm F plus fTCP dentifrices. Notably, while CSM measurements for both enamel types generated similar profiles for the four groups, SMH and EFU revealed human enamel was more sensitive to the 500 ppm F dentifrice groups compared to bovine enamel. This apparent sensitivity may be due to the inherent structural differences between the two substrates. PMID:21643437

  18. Shallow Remineralization in the Sargasso Sea Estimated from Seasonal Variations in Oxygen and Dissolved Inorganic Carbon

    NASA Technical Reports Server (NTRS)

    Ono, S.; Ennyu, A.; Najjar, R. G.; Bates, N.

    1998-01-01

    A diagnostic model of the mean annual cycles of dissolved inorganic carbon (DIC) and oxygen below the mixed layer at the Bermuda Atlantic Time-series Study (BATS) site is presented and used to estimate organic carbon remineralization in the seasonal thermocline. The model includes lateral and vertical advection as well as vertical, diffusion. Very good agreement is found for the remineralization estimates based on oxygen and DIC. Net remineralization averaged from mid-spring to early fall is found to be a maximum between 120 and 140 in. Remineralization integrated between 100 (the compensation depth) and 250 m during this period is estimated to be about 1 mol C/sq m. This flux is consistent with independent estimates of the loss of particulate and dissolved organic carbon.

  19. Fluorides and non-fluoride remineralization systems.

    PubMed

    Amaechi, Bennett T; van Loveren, Cor

    2013-01-01

    Caries develops when the equilibrium between de- and remineralization is unbalanced favoring demineralization. De- and remineralization occur depending on the degree of saturation of the interstitial fluids with respect to the tooth mineral. This equilibrium is positively influenced when fluoride, calcium and phosphate ions are added favoring remineralization. In addition, when fluoride is present, it will be incorporated into the newly formed mineral which is then less soluble. Toothpastes may contain fluoride and calcium ions separately or together in various compounds (remineralization systems) and may therefore reduce demineralization and promote remineralization. Formulating all these compounds in one paste may be challenging due to possible premature calcium-fluoride interactions and the low solubility of CaF2. There is a large amount of clinical evidence supporting the potent caries preventive effect of fluoride toothpastes indisputably. The amount of clinical evidence of the effectiveness of the other remineralization systems is far less convincing. Evidence is lacking for head to head comparisons of the various remineralization systems. PMID:23817057

  20. Assessment of remineralized dentin lesions with thermal and near-infrared reflectance imaging

    NASA Astrophysics Data System (ADS)

    Lee, Robert C.; Darling, Cynthia L.; Fried, Daniel

    2016-02-01

    Accurate detection and measurement of the highly mineralized surface layer that forms on caries lesions is important for the diagnosis of lesion activity. Previous studies have demonstrated that optical imaging methods can be used to measure the degree of remineralization on enamel lesions. The purpose of this study was to determine if thermal and near-IR reflectance imaging could be used to assess the remineralization process in simulated dentin lesions. Artificial bovine (n=15) dentin lesions were prepared by immersion in a demineralization solution for 24 hours and they were subsequently placed in an acidic remineralization solution for up to 12 days. The samples were dehydrated using an air spray for 30 seconds and imaged using thermal and InGaAs cameras. The area enclosed by the time-temperature curve, ΔQ, from thermal imaging decreased significantly with longer periods of remineralization. However, near-IR reflectance intensity differences, ΔI, before and after dehydration failed to show any significant relationship with the degree of remineralization. This study shows that thermal imaging can be used for the assessment of the remineralization of dentin lesions.

  1. Assessment of remineralized dentin lesions with thermal and near-infrared reflectance imaging

    PubMed Central

    Lee, Robert C.; Darling, Cynthia L.; Fried, Daniel

    2016-01-01

    Accurate detection and measurement of the highly mineralized surface layer that forms on caries lesions is important for the diagnosis of lesion activity. Previous studies have demonstrated that optical imaging methods can be used to measure the degree of remineralization on enamel lesions. The purpose of this study was to determine if thermal and near-IR reflectance imaging could be used to assess the remineralization process in simulated dentin lesions. Artificial bovine (n=15) dentin lesions were prepared by immersion in a demineralization solution for 24 hours and they were subsequently placed in an acidic remineralization solution for up to 12 days. The samples were dehydrated using an air spray for 30 seconds and imaged using thermal and InGaAs cameras. The area enclosed by the time-temperature curve, ΔQ, from thermal imaging decreased significantly with longer periods of remineralization. However, near-IR reflectance intensity differences, ΔI, before and after dehydration failed to show any significant relationship with the degree of remineralization. This study shows that thermal imaging can be used for the assessment of the remineralization of dentin lesions. PMID:27006522

  2. Hierarchical structure and mechanical properties of remineralized dentin.

    PubMed

    Chen, Yi; Wang, Jianming; Sun, Jian; Mao, Caiyun; Wang, Wei; Pan, Haihua; Tang, Ruikang; Gu, Xinhua

    2014-12-01

    It is widely accepted that the mechanical properties of dentin are significantly determined by its hierarchical structure. The current correlation between the mechanical properties and the hierarchical structure was mainly established by studying altered forms of dentin, which limits the potential outcome of the research. In this study, dentins with three different hierarchical structures were obtained via two different remineralization procedures and at different remineralization stages: (1) a dentin structure with amorphous minerals incorporated into the collagen fibrils, (2) a dentin with crystallized nanominerals incorporated into the collagen fibrils, and (3) a dentin with an out-of-order mineral layer filling the collagen fibrils matrix. Nanoindentation tests were performed to investigate the mechanical behavior of the remineralized dentin slides. The results showed that the incorporation of the crystallized nanominerals into the acid-etched demineralized organic fibrils resulted in a remarkable improvement of the mechanical properties of the dentin. In contrast, for the other two structures, i.e. the amorphous minerals inside the collagen fibrils and the out-of-order mineral layer within the collagen fibrils matrix, the excellent mechanical properties of dentin could not be restored. PMID:25259668

  3. Remineralizing potential of various agents on dental erosion

    PubMed Central

    Somani, Rani; Jaidka, Shipra; Singh, Deepti Jawa; Arora, Vanika

    2014-01-01

    Aim The purpose of this study is to compare the effect of casein phosphopeptide-amorphous calcium phosphate (CPP-ACP, Tooth Mousse) containing and casein phosphopeptide-amorphous calcium phosphate with fluoride (CPP-ACPF, Tooth Mousse Plus) containing pastes on dental erosion. Materials and methods Thirty permanent non-carious premolars indicated for orthodontic extraction were included in this study and were sectioned in mesiodistal direction vertically. After immersion in the carbonated drink for 14 min, samples were treated with various remineralizing pastes which were CPP-ACP containing paste (Tooth Mousse) and CPP-ACPF containing paste (Tooth Mousse Plus) according to the manufacturer's instructions. Vickers Microhardness was recorded at baseline, after exposure to erosive drink and after treatment with remineralizing pastes. Data obtained was statistically analysed using Student t-test with a level of significance set at p < 0.05. Results CPP-ACP (Tooth Mousse) and CPP-ACP with fluoride (Tooth Mousse Plus) resulted in 30.52% and 38.98% increase in post-erosion microhardness values respectively. The remineralizing potential of CPP-ACP with fluoride containing paste (Tooth Mousse Plus) was significantly better than that of CPP-ACP containing paste (Tooth Mousse) (p < 0.05). Conclusion Casein phosphopeptide-amorphous calcium phosphate with fluoride (CPP-ACPF, Tooth Mousse Plus) can be recommended to be used in preventing erosive tooth wear from acidic beverages. PMID:25737926

  4. Failure of a Glass Ionomer to Remineralize Apatite-depleted Dentin

    PubMed Central

    Kim, Y.K.; Yiu, C.K.Y.; Kim, J.R.; Gu, L.; Kim, S.K.; Weller, R.N.; Pashley, D.H.; Tay, F.R.

    2010-01-01

    Remineralization of demineralized dentin lesions adjacent to glass-ionomer cements (GICs) has been reported in the literature. This study tested the hypothesis that a strontium-based GIC can remineralize completely demineralized dentin by nucleation of new apatite crystallites within an apatite-free dentin matrix. Human dentin specimens were acid-etched, bonded with Fuji IXGP, and immersed in a calcium-and-phosphate-containing 1.5X simulated body fluid (SBF) for 1-4 months. Polyacrylic acid and polyvinylphosphonic acid biomimetic analogs were added to the SBFs to create 2 additional remineralization media. Specimens were processed by transmission electron microscopy (TEM). No apatite deposition could be identified in the completely demineralized dentin in any of the specimens immersed in the 3 remineralization media, despite TEM/EDX evidence of diffusion of ions specific to the strontium-based GIC into the demineralized dentin. The hypothesis was rejected; mineral concentration alone is not a sufficient endpoint for assessing the success of contemporary remineralization strategies. PMID:20110510

  5. QLF monitoring of therapies for early secondary caries arrestment and remineralization

    NASA Astrophysics Data System (ADS)

    Fontana, Margherita; Gonzalez-Cabezas, Carlos; Stookey, George K.

    2000-03-01

    Secondary caries (SC) is the most common reason for restoration failure. The purpose of this study was to evaluate the Quantitative Light-Induced Fluorescence (QLF) method for monitoring therapies to inhibit SC progression. Forty-eight human teeth with resin restorations were demineralized for 4 days in a microbial caries model. Half of each specimen was then covered with an acid-resistant varnish to maintain the baseline lesion, and treated (group 1: non-treated control; group 2: chlorhexidine varnish for 24 h; group 3: fluoride varnish for 24 h; group 4: APF topical fluoride gel for 4 min), prior to being demineralized for 4 more days. Specimens were analyzed by QLF, sectioned, stained with Rhodamine B, and analyzed with a confocal microscope (CLSM) for lesion depth. The QLF results indicated that the control group was significantly (p less than 0.05) different (i.e., lesions progressed) from groups treated with fluoride (groups 3 and 4; lesions remineralized). All other group comparisons were not significantly different. Results obtained from CLSM analysis were similar to the ones obtained with QLF, except that lesions in group 2 were significantly deeper than the ones in the fluoride groups. Results suggest that the QLF method has a clear potential for monitoring remineralizing therapies for SC.

  6. Nanotechnology strategies for antibacterial and remineralizing composites and adhesives to tackle dental caries

    PubMed Central

    Cheng, Lei; Zhang, Ke; Weir, Michael D; Melo, Mary Anne S; Zhou, Xuedong; Xu, Hockin HK

    2015-01-01

    Dental caries is the most widespread disease and an economic burden. Nanotechnology is promising to inhibit caries by controlling biofilm acids and enhancing remineralization. Nanoparticles of silver were incorporated into composites/adhesives, along with quaternary ammonium methacrylates (QAMs), to combat biofilms. Nanoparticles of amorphous calcium phosphate (NACP) released calcium/phosphate ions, remineralized tooth-lesions and neutralized acids. By combining NAg/QAM/NACP, a new class of composites and adhesives with antibacterial and remineralization double benefits was developed. Various other nanoparticles including metal and oxide nanoparticles such as ZnO and TiO2, as well as polyethylenimine nanoparticles and their antibacterial capabilities in dental resins were also reviewed. These nanoparticles are promising for incorporation into dental composites/cements/sealants/bases/liners/adhesives. Therefore, nanotechnology has potential to significantly improve restorative and preventive dentistry. PMID:25723095

  7. Nanotechnology strategies for antibacterial and remineralizing composites and adhesives to tackle dental caries.

    PubMed

    Cheng, Lei; Zhang, Ke; Weir, Michael D; Melo, Mary Anne S; Zhou, Xuedong; Xu, Hockin H K

    2015-03-01

    Dental caries is the most widespread disease and an economic burden. Nanotechnology is promising to inhibit caries by controlling biofilm acids and enhancing remineralization. Nanoparticles of silver were incorporated into composites/adhesives, along with quaternary ammonium methacrylates (QAMs), to combat biofilms. Nanoparticles of amorphous calcium phosphate (NACP) released calcium/phosphate ions, remineralized tooth-lesions and neutralized acids. By combining nanoparticles of silver/QAM/NACP, a new class of composites and adhesives with antibacterial and remineralization double benefits was developed. Various other nanoparticles including metal and oxide nanoparticles such as ZnO and TiO2, as well as polyethylenimine nanoparticles and their antibacterial capabilities in dental resins were also reviewed. These nanoparticles are promising for incorporation into dental composites/cements/sealants/bases/liners/adhesives. Therefore, nanotechnology has potential to significantly improve restorative and preventive dentistry. PMID:25723095

  8. Assessment of the remineralization in simulated enamel lesions via dehydration with near-IR reflectance imaging

    NASA Astrophysics Data System (ADS)

    Lee, Robert C.; Darling, Cynthia L.; Fried, Daniel

    2015-02-01

    Previous studies have demonstrated that near-IR imaging can be used to nondestructively monitor the severity of enamel lesions. Arrested lesions typically have a highly mineralized surface layer that reduces permeability and limits diffusion into the lesion. The purpose of this study was to investigate whether the rate of water loss correlates with the degree of remineralization using near-IR reflectance imaging. Artificial bovine (n=15) enamel lesions were prepared by immersion in a demineralization solution for 24 hours and they were subsequently placed in an acidic remineralization solution for different periods. The samples were dehydrated using an air spray for 30 seconds and surfaces were imaged using an InGaAs camera at 1300-1700 nm wavelengths. Near-IR reflectance intensity differences before and after dehydration decreased with longer periods of remineralization. This study demonstrated that near-IR reflectance imaging was suitable for the detection of remineralization in simulated caries lesions and near-IR wavelengths longer than 1400 nm are well suited for the assessment of remineralization.

  9. Monitoring Demineralization and Subsequent Remineralization of Human Teeth at the Dentin-Enamel Junction with Atomic Force Microscopy.

    PubMed

    Lechner, Bob-Dan; Röper, Stephanie; Messerschmidt, Jens; Blume, Alfred; Magerle, Robert

    2015-09-01

    Using atomic force microscopy, we monitored the nanoscale surface morphology of human teeth at the dentin-enamel junction after performing successive demineralization steps with an acidic soft drink. Subsequently, we studied the remineralization process with a paste containing calcium and phosphate ions. Repeated atomic force microscopy imaging of the same sample areas on the sample allowed us to draw detailed conclusions regarding the specific mechanism of the demineralization process and the subsequent remineralization process. The about 1-μm-deep grooves that are caused by the demineralization process were preferentially filled with deposited nanoparticles, leading to smoother enamel and dentine surfaces after 90 min exposure to the remineralizing agent. The deposited material is found to homogeneously cover the enamel and dentine surfaces in the same manner. The temporal evolution of the surface roughness indicates that the remineralization caused by the repair paste proceeds in two distinct successive phases. PMID:26266571

  10. Surface microanalysis and chemical imaging of early dentin remineralization.

    PubMed

    Toledano, Manuel; Cabello, Inmaculada; Vílchez, Miguel Angel Cabrerizo; Fernández, Miguel Angel; Osorio, Raquel

    2014-02-01

    This study reports physical and chemical changes that occur at early dentin remineralization stages. Extracted human third molars were sectioned to obtain dentin discs. After polishing the dentin surfaces, three groups were established: (1) untreated dentin (UD), (2) 37% phosphoric acid application for 15 s (partially demineralized dentin-PDD), and (3) 10% phosphoric acid for 12 h at 25° C (totally demineralized dentin-TDD). Five different remineralizing solutions were used: chlorhexidine (CHX), artificial saliva (AS), phosphate solution (PS), ZnCl2, and ZnO. Wettability (contact angle), ζ potential and Raman spectroscopy analysis were determined on dentin surfaces. Demineralization of dentin resulted in a higher contact angle. Wettability decreased after immersion in all solutions. ζ potential analysis showed dissimilar performance ranging from -6.21 mV (TDD + AS) up to 3.02 mV (PDD + PS). Raman analysis showed an increase in mineral components after immersing the dentin specimens, in terms of crystallinity, mineral content, and concentration. This confirmed the optimal incorporation and deposition of mineral on dentin collagen. Organic content reflected scarce changes, except in TDD that appeared partially denatured. Pyridinium, as an expression of cross-linking, appeared in all spectra except in specimens immersed in PS. PMID:24160361

  11. Assessment of remineralization via measurement of dehydration rates with thermal and near-IR reflectance imaging

    PubMed Central

    Lee, Robert C.; Darling, Cynthia L.; Fried, Daniel

    2015-01-01

    Objectives Previous studies have demonstrated that the optical changes due to the loss of water from porous lesions can be exploited to assess lesion severity with QLF, thermal and near-IR imaging. Since arrested lesions are less permeable to water due to the highly mineralized surface layer, changes in the rate of water loss can be related to changes in lesion structure. The purpose of this study was to investigate whether the rate of water loss correlates with the degree of remineralization and whether that rate can be measured using thermal and near-IR reflectance imaging. Methods Artificial bovine enamel lesions (n=30) were prepared by immersion in a demineralization solution for either 8 and 24 hours and they were subsequently placed in an acidic remineralization solution for different periods. The samples were dehydrated using an air spray for 30 seconds and surfaces were imaged using a thermal camera and an InGaAs camera at 1300–1700 nm wavelengths. Results The area enclosed by the time-temperature curve, Δ Q, from thermal imaging showed significant differences (P<0.05) between the lesion window and other windows. Near-IR reflectance intensity differences, Δ I, before and after dehydration decreased with longer periods of remineralization. Only near-IR reflectance imaging was capable of detecting significant differences (P<0.05) between the different periods of remineralization. Conclusions This study demonstrated that both thermal and near-IR reflectance imaging were suitable for the detection of remineralization in simulated caries lesions and near-IR wavelengths longer than 1400 nm are well suited for the assessment of remineralization. PMID:25862275

  12. In situ evaluation of different remineralization periods to decrease brushing abrasion of demineralized enamel.

    PubMed

    Attin, T; Knöfel, S; Buchalla, W; Tütüncü, R

    2001-01-01

    The aim of the present in situ study was to evaluate the effect of different periods of intraoral remineralization to decrease the susceptibility of previously demineralized enamel against toothbrushing abrasion. Six human enamel specimens (A-F) were recessed in the buccal aspects of each of eight intraoral appliances which were worn for 21 days by 8 panelists. Demineralization of the samples was performed twice a day extraorally in the acidic beverage Sprite Light for 90 s. Subsequently, the enamel specimens were brushed at different times. Specimen A was brushed immediately after the demineralization. The remaining samples B-E were brushed after the intraoral appliances had been worn for various periods of remineralization: specimen B, 10 min; C, 20 min; D, 30 min and E, 60 min, respectively. Specimen F was only demineralized and remineralized, but not brushed. After 21 days, enamel wear was measured with a laser profilometer. The following values (mean +/- standard deviation) were obtained: specimen A, 6.78+/-2.71 microm; B, 5.47+/-3.39 microm; C, 6.06+/-3.18 microm; D, 5.43+/-2.58 microm; E 4.78+/-2.57 microm, and F 0.66+/-1.11 micro;m. Analysis of variance revealed a significant influence of remineralization period on abrasive wear. However, even after a remineralization period of 60 min the wear was significantly increased as compared to the demineralized, but not brushed control. It is concluded that (1) abrasion resistance of softened enamel increases with remineralization period and (2) at least 60 min should elapse before toothbrushing after an erosive attack. PMID:11385203

  13. Enamel alteration following tooth bleaching and remineralization.

    PubMed

    Coceska, Emilija; Gjorgievska, Elizabeta; Coleman, Nichola J; Gabric, Dragana; Slipper, Ian J; Stevanovic, Marija; Nicholson, John W

    2016-06-01

    The purpose of this study was to compare the effects of professional tooth whitening agents containing highly concentrated hydrogen peroxide (with and without laser activation), on the enamel surface; and the potential of four different toothpastes to remineralize any alterations. The study was performed on 50 human molars, divided in two groups: treated with Opalescence(®) Boost and Mirawhite(®) Laser Bleaching. Furthermore, each group was divided into five subgroups, a control one and 4 subgroups remineralized with: Mirasensitive(®) hap+, Mirawhite(®) Gelleѐ, GC Tooth Mousse™ and Mirafluor(®) C. The samples were analysed by SEM/3D-SEM-micrographs, SEM/EDX-qualitative analysis and SEM/EDX-semiquantitative analysis. The microphotographs show that both types of bleaching cause alterations: emphasized perikymata, erosions, loss of interprizmatic substance; the laser treatment is more aggressive and loss of integrity of the enamel is determined by shearing off the enamel rods. In all samples undergoing remineralization deposits were observed, those of toothpastes based on calcium phosphate technologies seem to merge with each other and cover almost the entire surface of the enamel. Loss of integrity and minerals were detected only in the line-scans of the sample remineralized with GC Tooth Mousse™. The semiquantitative EDX analysis of individual elements in the surface layer of the enamel indicates that during tooth-bleaching with HP statistically significant loss of Na and Mg occurs, whereas the bleaching in combination with a laser leads to statistically significant loss of Ca and P. The results undoubtedly confirm that teeth whitening procedures lead to enamel alterations. In this context, it must be noted that laser bleaching is more aggressive for dental substances. However, these changes are reversible and can be repaired by application of remineralization toothpastes. PMID:27197087

  14. In Vitro Remineralization Effects of Grape Seed Extract on Artificial Root Caries

    PubMed Central

    Xie, Qian; Bedran-Russo, Ana Karina; Wu, Christine D.

    2008-01-01

    Grape seed extract (GSE) contains Proanthocyanidin (PA), which has been reported to strengthen collagen-based tissues by increasing collagen cross-links. We used an in vitro pH-cycling model to evaluate the effect of GSE on the remineralization of artificial root caries. Sound human teeth fragments obtained from the cervical portion of the root were stored in a demineralization solution for 96 hr at 37°C to induce artificial root caries lesions. The fragments were then divided into three treatment groups including: 6.5% GSE, 1,000 ppm fluoride (NaF), and a control (no treatment). The demineralized samples were pH-cycled through treatment solutions, acidic buffer and neutral buffer for 8 days at 6 cycles per day. The samples were subsequently evaluated using a microhardness tester; polarized light microscopy (PLM) and confocal laser scanning microscopy (CLSM). Data were analyzed using ANOVA and Fisher’s tests (p<0.05). GSE and fluoride significantly increased the microhardness of the lesions (p<0.05) when compared to a control group. PLM data revealed a significantly thicker mineral precipitation band on the surface layer of the GSE treated lesions when compared to the other groups (p>0.05), which was confirmed by CLSM. We concluded that grape seed extract positively affects the demineralization and/or remineralization processes of artificial root caries lesions, most likely through a different mechanism than that of Fluoride. Grape seed extract may be a promising natural agent for non-invasive root caries therapy. PMID:18819742

  15. A Chemical Phosphorylation-inspired Design for Type I Collagen Biomimetic Remineralization

    PubMed Central

    Gu, Li-sha; Kim, Jongryul; Kim, Young Kyung; Liu, Yan; Dickens, Sabine H.; Pashley, David H.; Ling, Jun-qi; Tay, Franklin R.

    2010-01-01

    Objectives Type I collagen alone cannot initiate tissue mineralization. Sodium trimetaphosphate (STMP) is frequently employed as a chemical phosphorylating reagent in the food industry. This study examined the feasibility of using STMP as a functional analog of matrix phosphoproteins for biomimetic remineralization of resin-bonded dentin. Methods Equilibrium adsorption and desorption studies of STMP were performed using demineralized dentin powder (DDP). Interaction between STMP and DDP was examined using Fourier-transform infrared spectroscopy. Based on those results, a bio-inspired mineralization scheme was developed for chemical phosphorylation of acid-etched dentin with STMP, followed by infiltration of the STMP-treated collagen matrix with two etch-and-rinse adhesives. Resin-dentin interfaces were remineralized in a Portland cement-simulated body fluid system, with or without the use of polyacrylic acid (PAA) as a dual biomimetic analog. Remineralized resin-dentin interfaces were examined unstained using transmission electron microscopy. Results Analysis of saturation binding curves revealed the presence of irreversible phosphate group binding sites on the surface of the DDP. FT-IR provided additional evidence of chemical interaction between STMP and DDP, with increased in the peak intensities of the P=O and P–O–C stretching modes. Those peaks returned to their original intensities after alkaline phosphatase treatment. Evidence of intrafibrillar apatite formation could be seen in incompletely resin-infiltrated, STMP-phosphorylated collagen matrices only when PAA was present in the SBF. Significance These results reinforce the importance of PAA for sequestration of amorphous calcium phosphate nanoprecursors in the biomimetic remineralization scheme. They also highlight the role of STMP as a templating analog of dentin matrix phosphoproteins for inducing intrafibrillar remineralization of apatite nanocrystals within the collagen matrix of incompletely resin

  16. FT-Raman Spectroscopy Study of the Remineralization of Microwave-Exposed Artificial Caries.

    PubMed

    Kerr, J E; Arndt, G D; Byerly, D L; Rubinovitz, R; Theriot, C A; Stangel, I

    2016-03-01

    Dental caries is a microbially mediated disease that can result in significant tooth structure degradation. Although the preponderance of lesions is treated by surgical intervention, various strategies have been developed for its noninvasive management. Here, we use a novel approach for noninvasive treatment based on killing Streptococcus mutans with high-frequency microwave energy (ME). The rationale for this approach is based on modulating the pH of caries to a physiological state to enable spontaneous tooth remineralization from exogenous sources. In the present study, after demonstrating that ME kills >99% of S. mutans in planktonic cultures, 8 enamel slabs were harvested from a single tooth. Baseline mineral concentration at each of 12 points per slab was obtained using Fourier transform (FT)-Raman spectroscopy. Surface demineralization was subsequently promoted by subjecting all samples to an S. mutans acidic biofilm for 6 d. Half of the samples were then exposed to high-frequency ME, and the other half were used as controls. All samples were next subjected to a remineralization protocol consisting of two 45-min exposures per 24-h period in tryptic soy broth followed by immersion in a remineralizing solution for the remaining period. After 10 d, samples were removed and cleaned. FT-Raman spectra were again obtained at the same 12 points per sample, and the mineral concentration was determined. The effect of the remineralization protocol on the demineralized slabs was expressed as a percentage of mineral loss or gain relative to baseline. The mineral concentration of the microwave-exposed group collectively approached 100% of baseline values, while that of the control group was in the order of 40%. Differences between groups were significant (P = 0.001, Mann-Whitney U test). We concluded that killing of S. mutans by ME promotes effective remineralization of S. mutans-demineralized enamel compared with controls. PMID:26647390

  17. Photothermal radiometry and modulated luminescence examination of demineralized and remineralized dental lesions

    NASA Astrophysics Data System (ADS)

    Hellen, A.; Mandelis, A.; Finer, Y.

    2010-03-01

    Dental caries involves continuous challenges of acid-induced mineral loss and a counteracting process of mineral recovery. As an emerging non-destructive methodology, photothermal radiometry and modulated luminescence (PTR-LUM) has shown promise in measuring changes in tooth mineral content. Human molars (n=37) were subjected to demineralization in acid gel (pH 4.5, 10 days), followed by incubation in remineralisation solutions (pH 6.7, 4 weeks) without or with fluoride (1 or 1000 ppm). PTR-LUM frequency scans (1 Hz - 1 kHz) were performed prior to and during demineralization and remineralization treatments. Transverse Micro-Radiography (TMR) analysis followed at treatment conclusion. The non-fluoridated group exhibited opposite amplitude and phase trends to those of the highly fluoridated group: smaller phase lag and larger amplitude. These results point to a complex interplay between surface and subsurface processes during remineralization, confining the thermal-wave centroid toward the dominating layer.

  18. In situ remineralization of subsurface enamel lesion after the use of a fluoride chewing gum.

    PubMed

    Lamb, W J; Corpron, R E; More, F G; Beltran, E D; Strachan, D S; Kowalski, C J

    1993-01-01

    In situ remineralization of early enamel lesions by a fluoride chewing gum was studied. Human enamel specimens with subsurface lesions were mounted in removable lower appliances for 6 adults. Subjects used a F-free dentifrice 3x/day and chewed five sticks/day for the F gum group (0.1 mg F/stick) or five sticks of sugarless gum. No gum was chewed for controls. Surface microhardness was performed on: (1) sound enamel; (2) lesions; (3) after intraoral exposure, and (4) after acid-resistance testing (ART). Separate specimens were etched and measured for F uptake and image analyses on microradiographs were performed for all regimens. delta Z values were calculated and converted to percent of mineralization. Values for F gum were significantly higher (p > 0.05) than non-F gum and controls for ART, percent remineralization, and F uptake up to 70 microns depth. PMID:8319253

  19. High-resolution PS-OCT of Enamel Remineralization

    PubMed Central

    Can, Anna M.; Darling, Cynthia L.; Fried, Daniel

    2011-01-01

    Previous studies have demonstrated that Polarization Sensitive Optical Coherence Tomography (PS-OCT) can be used to image the remineralization of early artificial caries lesions. However, the depth resolution of the imaging system employed in those previous studies was limited and the outer surface structure of the lesions were not resolved as clearly as desired. The purpose of this study was to repeat the earlier remineralization study using a broadband light-source of higher resolution to determine if there can be improved resolution of the remineralized surface zones of the lesions. An all polarization-maintaining fiber based PS-OCT system operating at 1310-nm was used to acquire polarization resolved images of bovine enamel surfaces exposed to a demineralizing solution at pH-4.9 followed by a fluoride containing remineralizing solution at pH-7.0 containing 2-ppm fluoride. The structure of the surface zones could be clearly resolved using PS-OCT in the samples that underwent remineralization. The PS-OCT measurements indicated a significant (p<0.05) reduction in the integrated reflectivity between the severity of the lesions that were exposed to the remineralization solution and those that were not. The lesion depth and mineral loss were also measured with polarized light microscopy and transverse microradiography after sectioning the enamel blocks. These results show that PS-OCT can be used to non-destructively monitor the remineralization potential of anti-caries agents. PMID:21909226

  20. Effect of Lesion Baseline Severity and Mineral Distribution on Remineralization and Progression of Human and Bovine Dentin Caries Lesions.

    PubMed

    Lippert, Frank; Churchley, David; Lynch, Richard J

    2015-01-01

    The aims of this laboratory study were to compare the effects of lesion baseline severity, mineral distribution and substrate on remineralization and progression of caries lesions created in root dentin. Lesions were formed in dentin specimens prepared from human and bovine dentin using three protocols, each utilizing three demineralization periods to create lesions of different mineral distributions (subsurface, moderate softening, extreme softening) and severity within each lesion type. Lesions were then either remineralized or demineralized further and analyzed using transverse microradiography. At lesion baseline, no differences were found between human and bovine dentin for integrated mineral loss (x0394;Z). Differences in mineral distribution between lesion types were apparent. Human dentin lesions were more prone to secondary demineralization (x0394;x0394;Z) than bovine dentin lesions, although there were no differences in x0394;L. Likewise, smaller lesions were more susceptible to secondary demineralization than larger ones. Subsurface lesions were more acid-resistant than moderately and extremely softened lesions. After remineralization, differences between human and bovine dentin lesions were not apparent for x0394;x0394;Z although bovine dentin lesions showed greater reduction in lesion depth L. For lesion types, responsiveness to remineralization (x0394;x0394;Z) was in the order extremely softened>moderately softened>subsurface. More demineralized lesions exhibited greater remineralization than shallower ones. In summary, some differences exist between human and bovine dentin and their relative responsiveness to de- and remineralization. These differences, however, were overshadowed by the effects of lesion baseline mineral distribution and severity. Thus, bovine dentin appears to be a suitable substitute for human dentin in mechanistic root caries studies. PMID:26228732

  1. Synchrotron radiation-based micro computed tomography in the assessment of dentin de- and re-mineralization

    NASA Astrophysics Data System (ADS)

    Kernen, Florian; Waltimo, Tuomas; Deyhle, Hans; Beckmann, Felix; Stark, Wendelin; Müller, Bert

    2008-08-01

    Synchrotron radiation-based micro computed tomography (SRμCT) is well established to determine the degree of mineralization in bony tissue. The present study demonstrates that the method can be likewise used for three-dimensional analyses of dentin de- and remineralization. Four dentin discs about 4 mm in diameter and 0.8 mm thick were prepared from freshly extracted human third molars. In order to study the de- and re-mineralization, three of them were treated with 10% citric acid for the period of 10 min. Nano-particulate bioactive glass made of SiO2, P2O5, CaO, Na2O served for the re-mineralization in physiological saline. This process was carried out at the incubation temperature of 37 °C for 1 and 7 d, respectively. The native and the treated discs were comparatively examined by SRμCT in absorption contrast mode. Already the visual inspection of the tomograms obtained reveals remarkable differences related to the mean X-ray absorption and internal microstructure. The de-mineralization led to a surface morphology characteristic for the treated dentin collagen matrix. The re-mineralized discs show a dependence on the period of the treatment with the bio-active glass suspension. Initial signs of the remineralization were clearly present already after 24 h of incubation. The disc incubated for 7 d exhibits a degree of mineralization comparable to the native control disc. Thus, SRμCT is a powerful non-destructive technique for the analysis of dentin de- and re-mineralization.

  2. Remineralization of bovine dentine in vitro. The influence of the F content in solution on mineral distribution.

    PubMed

    Arends, J; Christoffersen, J; Ruben, J; Jongebloed, W L

    1989-01-01

    In this paper remineralization of bovine dentine is reported. After demineralization of the dentine in an acidic gel system creating lesions of about 180 microns depth, the tissue was remineralized in a 1.5 mM Ca and 0.9 mM phosphate containing solution at pH 7 and 37 degrees C for 8 or 21 days. The F content in the remineralization solution was 0.02, 2, or 10 ppm as NaF. Samples were analyzed by means of microradiography and scanning electron microscopy. The results show that remineralization (without F added in solution) causes a decrease in mineral loss and in lesion depth. With 2 or 10 ppm in solution, however, a substantial mineral accumulation in the lesion, but particularly on the original dentine surface, was observed. During 3 weeks of remineralization, mineral accumulations of 67 and 70 vol% of mineral for 2 and 10 ppm F in solution, respectively, were found near the original outer surface, with the sound dentine mineral value being 48 vol%. The combined microradiography and scanning electron microscopy data show that the mineral accumulated is for a major part deposited on the dentine tissue and partly inside. The latter deposition occurred both inside the tubules as well as in the intertubular areas. Inside the tubules dense precipitates were observed. Because several differences exist between bovine and human dentine, an extrapolation to the human in vivo situation is speculative. The results indicate that the presence of fluoride in the parts per million range is important for dentine remineralization efficacy and that the outer surface area in dentine can be 'overremineralized'. PMID:2766315

  3. Remineralization of enamel caries can decrease optical reflectivity.

    PubMed

    Jones, R S; Fried, D

    2006-09-01

    The remineralization of enamel caries can lead to distinct optical changes within a lesion. We hypothesized that the restoration of mineral volume would result in a measurable decrease in the depth-resolved reflectivity of polarized light from the lesion. To test this hypothesis, we measured optical changes in artificial caries undergoing remineralization as a function of depth, using Polarization-sensitive Optical Coherence Tomography (PS-OCT). Lesions were imaged non-destructively before and after exposure to a remineralization regimen. After imaging, microradiographs of histological thin sections indicated that the significant reflectivity reduction measured by PS-OCT accurately represented the increase in mineral content within a larger repaired surface zone. Mineral volume changes arising from remineralization can be measured on the basis of the optical reflectivity of the lesion. PMID:16931861

  4. A comparative evaluation of remineralizing ability of bioactive glass and amorphous calcium phosphate casein phosphopeptide on early enamel lesion

    PubMed Central

    Palaniswamy, Udaya Kumar; Prashar, Neha; Kaushik, Mamta; Lakkam, Surender Ram; Arya, Shikha; Pebbeti, Swetha

    2016-01-01

    Background: This study was done to evaluate remineralizing potential of bioactive glasses (BAGs) and amorphous calcium phosphate-casein phosphopeptide (ACP-CPP) on early enamel lesion. Materials and Methods: Twenty freshly extracted mandibular premolars were sectioned sagittally. The buccal half was impregnated in acrylic resin blocks and treated with 37% phosphoric acid in liquid form, to demineralize enamel surface to simulate early enamel lesion. The samples were divided into two groups. The samples in Group I were treated with ACP-CPP (GC Tooth Mousse) and in Group II with BAG (Sensodyne Repair and Protect) and stored in saliva to prevent dehydration. The samples were tested for microhardness. The data obtained was analyzed using ANOVA post hoc multiple comparison and independent sample t- test and presented as a mean and standard deviation. Results: All the samples showed a decrease in the microhardness after demineralization. After application of remineralizing agents, Group II showed a highly significant increase in the microhardness (P < 0.05) after 10 days, while Group I showed a significant increase in microhardness after 15 days (P < 0.05). Conclusion: Both the remineralizing agents tested in this study can be considered effective in repair and prevention of demineralization. BAG showed better results initially, but eventually both have similar remineralizing potential. PMID:27605985

  5. Novel tea polyphenol-modified calcium phosphate nanoparticle and its remineralization potential.

    PubMed

    He, Libang; Deng, Dongmei; Zhou, Xuedong; Cheng, Lei; ten Cate, Jacob M; Li, Jiyao; Li, Xudong; Crielaard, Wim

    2015-11-01

    Tea polyphenols (TP) are not only potent antimicrobial and antioxidant agents but also effective modifiers in the formation of nanosized crystals. Since nano-hydroxyapatite (n-HA) is known to enhance remineralization of dental hard tissue, our aims were to synthesize nanosized calcium phosphate particles incorporating TP and to test their potential as caries preventive agent. An ammonia water diffusion method was used to synthesize nanosized calcium phosphate particles (TP-CaP) in the presence of various amounts of TP. The resultant products were characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The remineralization potential of the nano TP-CaP was then investigated in a 12-day pH-cycling model. Nano TP-CaP slurries, at pH 7.0 and pH 5.5, were applied onto preformed enamel lesions 4 × 3 min per day. n-HA slurries at pH 7.0 and pH 5.5 were used as positive controls, and deionized water was served as a negative control. SEM showed nanosized particles were only formed at 27 mg/mL of TP. Further characterization of the nanosized particles revealed the components were amorphous calcium phosphate, HA, and TP. Both surface microhardness and transverse microradiography analyses showed that nano TP-CaP at pH 5.5, but not at pH 7.0, significantly enhanced remineralization, to the same extent as the n-HA controls. Furthermore, significantly higher amount of TP was found in the supernatant of TP-CaP at pH 5.5 than those at pH 7.0. Since TP can inhibit bacterial growth and enzyme activities, the novel nanosized TP-CaP particle, at low pH, is a potential dual-functional-remineralization and antibacteria-product. PMID:25470574

  6. Functional Remineralization of Dentin Lesions Using Polymer-Induced Liquid-Precursor Process

    PubMed Central

    Burwell, Anora K.; Thula-Mata, Taili; Gower, Laurie B.; Habeliz, Stefan; Kurylo, Michael; Ho, Sunita P.; Chien, Yung-Ching; Cheng, Jing; Cheng, Nancy F.; Gansky, Stuart A.; Marshall, Sally J.; Marshall, Grayson W.

    2012-01-01

    It was hypothesized that applying the polymer-induced liquid-precursor (PILP) system to artificial lesions would result in time-dependent functional remineralization of carious dentin lesions that restores the mechanical properties of demineralized dentin matrix. 140 µm deep artificial caries lesions were remineralized via the PILP process for 7–28 days at 37°C to determine temporal remineralization characteristics. Poly-L-aspartic acid (27 KDa) was used as the polymeric process-directing agent and was added to the remineralization solution at a calcium-to-phosphate ratio of 2.14 (mol/mol). Nanomechanical properties of hydrated artificial lesions had a low reduced elastic modulus (ER = 0.2 GPa) region extending about 70 μm into the lesion, with a sloped region to about 140 μm where values reached normal dentin (18–20 GPa). After 7 days specimens recovered mechanical properties in the sloped region by 51% compared to the artificial lesion. Between 7–14 days, recovery of the outer portion of the lesion continued to a level of about 10 GPa with 74% improvement. 28 days of PILP mineralization resulted in 91% improvement of ER compared to the artificial lesion. These differences were statistically significant as determined from change-point diagrams. Mineral profiles determined by micro x-ray computed tomography were shallower than those determined by nanoindentation, and showed similar changes over time, but full mineral recovery occurred after 14 days in both the outer and sloped portions of the lesion. Scanning electron microscopy and energy dispersive x-ray analysis showed similar morphologies that were distinct from normal dentin with a clear line of demarcation between the outer and sloped portions of the lesion. Transmission electron microscopy and selected area electron diffraction showed that the starting lesions contained some residual mineral in the outer portions, which exhibited poor crystallinity. During remineralization, intrafibrillar

  7. Development of remineralizing, antibacterial dental materials.

    PubMed

    Mehdawi, Idris; Neel, Ensanya A Abou; Valappil, Sabeel P; Palmer, Graham; Salih, Vehid; Pratten, Jonathan; Spratt, Dave A; Young, Anne M

    2009-09-01

    Light curable methacrylate dental monomers containing reactive calcium phosphate filler (monocalcium phosphate monohydrate (MCPM) with particle diameter of 29 or 90microm) and beta-tricalcium phosphate (beta-TCP) at 1:1 weight ratio in a powder:liquid ratio (PLR) of 1:1 or 3:1 and chlorhexidine diacetate (0 or 5 wt.%), were investigated. Upon light exposure, approximately 90% monomer conversion was gained irrespective of the formulation. Increasing the PLR promoted water sorption by the set material, induced expansion and enhanced calcium, phosphate and chlorhexidine release. Concomitantly, a decline in compressive and biaxial flexural strengths occurred. With a reduction in MCPM particle diameter, however, calcium and phosphate release was reduced and less deterioration in strength observed. After 24h, the remaining MCPM had reacted with water and beta-TCP, forming, within the set materials, brushite of lower solubility. This provided a novel means to control water sorption, component release and strength properties. Measurable chlorhexidine release was observed for 6weeks. Both diffusion rate and total percentage of chlorhexidine release decreased with lowering PLR or by adding buffer to the storage solutions. Higher chlorhexidine release was associated with reduced bacterial growth on agar plates and in a biofilm fermenter. In cell growth media, brushite and hydroxyapatite crystals precipitated on the composite material surfaces. Cells spread on both these crystals and the exposed polymer composite surfaces, indicating their cell compatibility. These formulations could be suitable antibacterial, biocompatible and remineralizing dental adhesives/liners. PMID:19410530

  8. Alterations in enamel remineralization in vitro induced by blue light

    NASA Astrophysics Data System (ADS)

    Kato, I. T.; Zezell, D. M.; Mendes, F. M.; Wetter, N. U.

    2010-06-01

    Blue light, especially from LED devices, is a very frequently used tool in dental procedures. However, the investigations of its effects on dental enamel are focused primarily on enamel demineralization and fluoride retention. Despite the fact that this spectral region can inhibit enamel demineralization, the effects of the irradiation on demineralized enamel are not known. For this reason, we evaluated the effects of blue LED on remineralization of dental enamel. Artificial lesions were formed in bovine dental enamel blocks by immersing the samples in undersaturated acetate buffer. The lesions were irradiated with blue LED (455 nm, 1.38 W/cm2, 13.75 J/cm2, and 10 s) and remineralization was induced by pH-cycling process. Cross-sectional hardness was used to asses mineral changes after remineralization. Non-irradiated enamel lesions presented higher mineral content than irradiated ones. Furthermore, the mineral content of irradiated group was not significantly different from the lesion samples that were not submitted to the remineralization process. Results obtained in the present study show that the blue light is not innocuous for the dental enamel and inhibition of its remineralization can occur.

  9. Intra-oral remineralization of enamel with a MFP/DCPD and MFP/silica dentifrice using surface microhardness.

    PubMed

    Zhang, Y P; Din, C S; Miller, S; Nathoo, S A; Gaffar, A

    1995-01-01

    The present study was undertaken to ascertain the effect of dicalcium phosphate dihydrate (DCPD) abrasive in a dentifrice on the remineralizaton of enamel using a surface microhardness technique. The method of assessing enamel remineralization via surface microhardness (SMH) was validated in a randomized, crossover, double-blind, intra-oral remineralization study conducted with 12 healthy adults. Enamel demineralization was achieved in vitro by covering bovine enamel blocks with exogenous oral bacteria, S. Mutans 1600 Ingbritt, containing glucan which was then exposed to sucrose. In the intra-oral treatment phase, subjects were fitted with oral maxillary palatal retainers, each holding four demineralized enamel blocks. Subjects brushed their teeth for 30 seconds with a test dentifrice, swished for an additional 60 seconds, rinsed with water and then retained the blocks intra-orally for 4 hours. Percent mineral recovery for each enamel block was calculated as the ratio of the changes in enamel microhardness due to treatment (remin) and sucrose challenge (demin). Treatments included DCPD-based dentifrices containing 0, 250 and 1000 ppm fluoride (F) from sodium monofluorophosphate (MFP). Using SMH, respective mean percent mineral recoveries of 5.7, 18.7 and 41.4% were obtained. All ADA criteria for model validation were fulfilled. This same model was then used to compare the remineralization effects of a silica placebo, DCPD placebo, 1000 ppm F MFP/silica and 1000 ppm F MFP/DCPD dentifrice. Mean percent mineral recoveries of -0.9, 24.1, 30.2 and 55.7% were obtained, respectively. The MFP/DCPD dentifrice was superior to MFP/silica (<0.01) with use of the MFP/DCPD dentifrice when compared to MFP/silica or the silica placebo. These results indicate that more active calcium and a higher degree of saturation (DS(EN)) with respect to enamel exists for an extended period of time after use of a MFP/DCPD dentifrice. Since an elevation in DS(EN) is considered a major parameter

  10. Near-surface structural examination of human tooth enamel subject to in vitro demineralization and remineralization

    NASA Astrophysics Data System (ADS)

    Gaines, Carmen Veronica

    The early stages of chemical tooth decay are governed by dynamic processes of demineralization and remineralization of dental enamel that initiates along the surface of the tooth. Conventional diagnostic techniques lack the spatial resolution required to analyze near-surface structural changes in enamel at the submicron level. In this study, slabs of highly-polished, decay-free human enamel were subjected to 0.12M EDTA and buffered lactic acid demineralizing agents and MI Paste(TM) and calcifying (0.1 ppm F) remineralizing treatments in vitro. Grazing incidence x-ray diffraction (GIXD), a technique typically used for thin film analysis, provided depth profiles of crystallinity changes in surface enamel with a resolution better than 100 nm. In conjunction with nanoindentation, a technique gaining acceptance as a means of examining the mechanical properties of sound enamel, these results were corroborated with well-established microscopy and Raman techniques to assess the nanohardness, morphologies and chemical nature of treated enamel. Interestingly, the average crystallite size of surface enamel along its c-axis dimension increased by nearly 40% after a 60 min EDTA treatment as detected by GIXD. This result was in direct contrast to the obvious surface degradation observed by microscopic and confocal Raman imaging. A decrease in nanohardness from 4.86 +/- 0.44 GPa to 0.28 +/- 0.10 GPa was observed. Collective results suggest that mineral dissolution characteristics evident on the micron scale may not be fully translated to the nanoscale in assessing the integrity of chemically-modified tooth enamel. While an intuitive decrease in enamel crystallinity was observed with buffered lactic acid-treated samples, demineralization was too slow to adequately quantify the enamel property changes seen. MI Paste(TM) treatment of EDTA-demineralized enamel showed preferential growth along the a-axis direction. Calcifying solution treatments of both demineralized sample types

  11. Acid rain: Mesoscale model

    NASA Technical Reports Server (NTRS)

    Hsu, H. M.

    1980-01-01

    A mesoscale numerical model of the Florida peninsula was formulated and applied to a dry, neutral atmosphere. The prospective use of the STAR-100 computer for the submesoscale model is discussed. The numerical model presented is tested under synoptically undisturbed conditions. Two cases, differing only in the direction of the prevailing geostrophic wind, are examined: a prevailing southwest wind and a prevailing southeast wind, both 6 m/sec at all levels initially.

  12. Acid rain: Microphysical model

    NASA Technical Reports Server (NTRS)

    Dingle, A. N.

    1980-01-01

    A microphysical model was used to simulate the case of a ground cloud without dilution by entrainment and without precipitation. The numerical integration techniques of the model are presented. The droplet size spectra versus time and the droplet molalities for each value of time are discussed.

  13. Effect of in vitro chewing and bruxism events on remineralization, at the resin-dentin interface.

    PubMed

    Toledano, Manuel; Cabello, Inmaculada; Aguilera, Fátima S; Osorio, Estrella; Osorio, Raquel

    2015-01-01

    The purpose of this study was to evaluate if different in vitro functional and parafunctional habits promote mineralization at the resin-dentin interface after bonding with three different adhesive approaches. Dentin surfaces were subjected to distinct treatments: demineralization by (1) 37% phosphoric acid (PA) followed by application of an etch-and-rinse dentin adhesive, Single Bond (SB) (PA+SB); (2) 0.5 M ethylenediaminetetraacetic acid (EDTA) followed by SB (EDTA+SB); (3) application of a self-etch dentin adhesive, Clearfil SE Bond (SEB). Different loading waveforms were applied: No cycling (I), cycled in sine (II) or square (III) waves, sustained loading hold for 24 h (IV) or sustained loading hold for 72 h (V). Remineralization at the bonded interfaces was assessed by AFM imaging/nano-indentation, Raman spectroscopy and Masson's trichrome staining. In general, in vitro chewing and parafunctional habits, promoted an increase of nano-mechanical properties at the resin-dentin interface. Raman spectroscopy through cluster analysis demonstrated an augmentation of the mineral-matrix ratio in loaded specimens. Trichrome staining reflected a narrow demineralized dentin matrix after loading in all groups except in PA+SB and EDTA+SB samples after sustained loading hold for 72 h, which exhibited a strong degree of mineralization. In vitro mechanical loading, produced during chewing and bruxism (square or hold 24 and 72 h waveforms), induced remineralization at the resin-dentin bonded interface. PMID:25443879

  14. Comparison of Nano-Hydroxyapatite and Sodium Fluoride Mouthrinse for Remineralization of Incipient Carious Lesions

    PubMed Central

    Haghgoo, Roza; Rezvani, Mohammad Bagher; Salehi Zeinabadi, Mehdi

    2014-01-01

    Objective: Dental caries is an infectious disease that can be prevented in several ways. The aim of this study was to compare the efficacy of sodium fluoride mouthrinse and nano- hydroxyapatite (nano-HA) for the remineralization of incipient caries. Materials and Methods: After obtaining different concentrations of nano-HA (0-2-5-10%), 60 sound premolars fixed in acrylic blocks were coated with nail polish except for one surface. Ten teeth (control group) were stored in distilled water and the remaining 50 samples were demineralized by immersion in 13 ml of 0.1 M lactic acid and 0.2% poly acrylic acid for 48 hours. Their microhardness was then measured and compared to that of the control group. Next, the 50 test teeth were randomly divided into 5 groups of group1 (negative), group 2 (2% nano-HA), group 3 (5% nano-HA), group 4(10% nano-HA) and group 5 (0.2 NAF mouthrinse). The microhardness of the teeth was measured after 12 hours of immersion in the above-mentioned solutions. Data were analyzed using repeated measures analysis of variance (ANOVA). Results: Microhardness of all samples decreased significantly after immersion in the demineralization solution and increased following immersion in nano-HA and NAF mouthrinses; however, this increase was not statistically significant (P=0.711). Conclusion: Nano-HA and NAF mouthrinses can greatly enhance remineralization and increase tooth microhardness. PMID:25584051

  15. [Remineralizing methods in early caries lesions - review of the literature].

    PubMed

    Berczyński, Paweł; Gmerek, Anna; Buczkowska-Radlińska, Jadwiga

    2015-01-01

    Early diagnosis and treatment of early caries lesions are the basic tenets of minimally invasive dentistry. One of the key elements of a biological approach is the usage of remineralizing agents, which are great alternative to surgical intervention. This article shows a review of the literature concering materials used for the treatment of early caries lesions. PMID:27116859

  16. Regression of post-orthodontic lesions by a remineralizing cream.

    PubMed

    Bailey, D L; Adams, G G; Tsao, C E; Hyslop, A; Escobar, K; Manton, D J; Reynolds, E C; Morgan, M V

    2009-12-01

    Orthodontic patients have an increased risk of white-spot lesion formation. A clinical trial was conducted to test whether, in a post-orthodontic population using fluoride toothpastes and receiving supervised fluoride mouthrinses, more lesions would regress in participants using a remineralizing cream containing casein phosphopeptide- amorphous calcium phosphate compared with a placebo. Forty-five participants (aged 12-18 yrs) with 408 white-spot lesions were recruited, with 23 participants randomized to the remineralizing cream and 22 to the placebo. Product was applied twice daily after fluoride toothpaste use for 12 weeks. Clinical assessments were performed according to ICDAS II criteria. Transitions between examinations were coded as progressing, regressing, or stable. Ninety-two percent of lesions were assessed as code 2 or 3. For these lesions, 31% more had regressed with the remineralizing cream than with the placebo (OR = 2.3, P = 0.04) at 12 weeks. Significantly more post-orthodontic white-spot lesions regressed with the remineralizing cream compared with a placebo over 12 weeks. PMID:19887683

  17. Assessment of dentin remineralization with PS-OCT

    NASA Astrophysics Data System (ADS)

    Manesh, Saman K.; Darling, Cynthia L.; Fried, Daniel

    2009-02-01

    Previous studies have demonstrated that polarization sensitive optical coherence tomography (PS-OCT) can be used to image natural root caries lesions, measure non-destructively the severity of dentin demineralization and determine the efficacy of intervention with anti-caries agents including fluoride and lasers. The objective of this study was to determine if PS-OCT could be used to nondestructively measure the formation of a layer of remineralized dentin on the surface of dentin lesions after exposure to a remineralization solution. In this study images of artificial dentin lesions on extracted human teeth were acquired using PS-OCT after exposure to an artificial demineralizing solution at pH 4.9 for six days and after subsequent exposure to a remineralizing solution at pH 7.0 for 20 days. Polarized light microscopy and microradiography were used to examine histological thin sections from the samples for comparison. PS-OCT successfully measured the formation of a layer of increased mineral content near the lesion surface. PLM and TMR corroborated those results. This study demonstrates the potential use of PS-OCT for the nondestructive measurement of the remineralization of dentin surfaces.

  18. The Role of Remineralizing and Anticaries Agents in Caries Management

    PubMed Central

    Featherstone, J.D.; Doméjean, S.

    2012-01-01

    The first ICNARA conference (International Conference on Novel Anticaries and Remineralizing Agents) was held in Chile in January, 2008, and the proceedings were published in Advances in Dental Research (Volume 21, 2009). That issue of Advances summarized the state of the science and set a research agenda for the future for two key components of caries management, namely, antibacterial agents and remineralizing agents. The second conference (ICNARA 2, January 2012) provided an update on science and new directions for research and clinical practice. Over the past decade, renewed efforts have been made across the world to establish proven methods of caries risk assessment and to provide direction for improved methods of caries management based upon risk levels. Evidence-based caries risk assessment tools are now available. The need for improved therapy to reduce the bacterial challenge that initiates the caries process, and to enhance remineralization, is now very clear. Fluoride therapy alone is insufficient to control the caries process in high-risk individuals. New remineralizing and anticaries products and new delivery systems are in development, and ICNARA 2 presents future technology for the management of dental caries. PMID:22899675

  19. Remineralization of mechanical loaded resin-dentin interface: a transitional and synchronized multistep process.

    PubMed

    Toledano, Manuel; Aguilera, Fátima S; Cabello, Inmaculada; Osorio, Raquel

    2014-11-01

    This study evaluated the ability of different in vitro mechanical loading tests to promote new mineral formation at bonded dentin interfaces. This research demonstrated a sequential transition in the dentin remineralizing procedure through the analysis of the mineral and matrix gradients. Mechanical loading in phosphoric acid (PA)-treated samples promoted a generalized increases in relative presence of minerals, crystallinity, ratio of phosphate peaks and a decrease in the gradient of mineral content. The organic component showed, in general terms, an increase in crosslinking. [Formula: see text]-helices incremented in sine and square waveform loading. In EDTA + SB specimens, the relative mineral concentration incremented when loading in hold, in general. Nonuniform parameters of Bis-GMA and adhesive penetration were encountered in both groups. PA + SB promoted the highest dentin mineralization degree when loading in square, based on the increase in the relative presence of minerals and crystallinity. EDTA + SB produced any advance crystallographic maturity at the interface. High crosslinking parameters and conformational changes in proteins in PA-treated specimens indicated, indirectly, that the first remineralization is intrafibrillar. PMID:24671520

  20. A gastric acid secretion model.

    PubMed Central

    de Beus, A M; Fabry, T L; Lacker, H M

    1993-01-01

    A theory of gastric acid production and self-protection is formulated mathematically and examined for clinical and experimental correlations, implications, and predictions using analytic and numerical techniques. In our model, gastric acid secretion in the stomach, as represented by an archetypal gastron, consists of two chambers, circulatory and luminal, connected by two different regions of ion exchange. The capillary circulation of the gastric mucosa is arranged in arterial-venous arcades which pass from the gastric glands up to the surface epithelial lining of the lumen; therefore the upstream region of the capillary chamber communicates with oxyntic cells, while the downstream region communicates with epithelial cells. Both cell types abut the gastric lumen. Ion currents across the upstream region are calculated from a steady-state oxyntic cell model with active ion transport, while the downstream ion fluxes are (facilitated) diffusion driven or secondarily active. Water transport is considered iso-osmotic. The steady-state model is solved in closed form for low gastric lumen pH. A wide variety of previously performed static and dynamic experiments on ion and CO2 transport in the gastric lumen and gastric blood supply are for the first time correlated with each other for an (at least) semiquantitative test of current concepts of gastric acid secretion and for the purpose of model verification. Agreement with the data is reported with a few outstanding and instructive exceptions. Model predictions and implications are also discussed. Images FIGURE 1 PMID:8396457

  1. Estimation of Particle Flux and Remineralization Rate from Radioactive Disequilibrium

    SciTech Connect

    Michael P. Bacon; Roger Francois

    2004-05-24

    Reactive radionuclides, such as the thorium isotopes, show measurable deficiencies in the oceanic water column because of their removal by chemical scavenging due to the particle flux. Measurement of the deficiency, coupled with measurement of the radionuclide concentration in particles, allows a determination of the effective particle sinking velocity. Results to date suggest that the effective particle sinking velocity is remarkably invariant with depth. This leads to the tentative suggestion that POC concentration profiles may, to a good approximation, be used directly to determine length scales for the remineralization of sinking organic matter. Further measurements are in progress to test this idea and to evaluate its limitations. Knowledge of the remineralization length scale is essential to an evaluation of the efficiency of the biological pump as a means for deep sequestering of carbon in the ocean.

  2. Recovery of Crystallographic Texture in Remineralized Dental Enamel

    PubMed Central

    Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

    2014-01-01

    Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain

  3. Monitoring remineralization of enamel subsurface lesions by optical coherence tomography.

    PubMed

    Mandurah, Mona M; Sadr, Alireza; Shimada, Yasushi; Kitasako, Yuichi; Nakashima, Syozi; Bakhsh, Turki A; Tagami, Junji; Sumi, Yasunori

    2013-04-01

    Optical coherence tomography (OCT) is a potential clinical tool for enamel lesion monitoring. Swept-source OCT findings were compared with cross-sectional nanohardness findings of enamel. Subsurface bovine enamel lesions in three groups were subjected to (1) deionized water (control), (2) phosphoryl oligosaccharide of calcium (POs-Ca) or (3) POs-Ca with 1 ppm fluoride for 14 days. B-scans images were obtained at 1310-nm center wavelength on sound, demineralized and remineralized areas after 4, 7, and 14 days. The specimens were processed for cross-sectional nanoindentation. Reflectivity from enamel that had increased with demineralization decreased with remineralization. An OCT attenuation coefficient parameter (μt), derived based on the Beer-Lambert law as a function of backscatter signal slope, showed a strong linear regression with integrated nanohardness of all regions (p<0.001, r=-0.97). Sound enamel showed the smallest, while demineralized enamel showed the highest μt. In group three, μt was significantly lower at four days than baseline, but remained constant afterwards. In group two, the changes were rather gradual. There was no significant difference between groups two and three at 14 days in nanohardness or μt POs-Ca with fluoride-enhanced nanohardness of the superficial zone. OCT signal attenuation demonstrated a capability for monitoring changes of enamel lesions during remineralization. PMID:23563920

  4. Monitoring remineralization of enamel subsurface lesions by optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Mandurah, Mona M.; Sadr, Alireza; Shimada, Yasushi; Kitasako, Yuichi; Nakashima, Syozi; Bakhsh, Turki A.; Tagami, Junji; Sumi, Yasunori

    2013-04-01

    Optical coherence tomography (OCT) is a potential clinical tool for enamel lesion monitoring. Swept-source OCT findings were compared with cross-sectional nanohardness findings of enamel. Subsurface bovine enamel lesions in three groups were subjected to (1) deionized water (control), (2) phosphoryl oligosaccharide of calcium (POs-Ca) or (3) POs-Ca with 1 ppm fluoride for 14 days. B-scans images were obtained at 1310-nm center wavelength on sound, demineralized and remineralized areas after 4, 7, and 14 days. The specimens were processed for cross-sectional nanoindentation. Reflectivity from enamel that had increased with demineralization decreased with remineralization. An OCT attenuation coefficient parameter (μt), derived based on the Beer-Lambert law as a function of backscatter signal slope, showed a strong linear regression with integrated nanohardness of all regions (p<0.001, r=-0.97). Sound enamel showed the smallest, while demineralized enamel showed the highest μt. In group three, μt was significantly lower at four days than baseline, but remained constant afterwards. In group two, the changes were rather gradual. There was no significant difference between groups two and three at 14 days in nanohardness or μt POs-Ca with fluoride-enhanced nanohardness of the superficial zone. OCT signal attenuation demonstrated a capability for monitoring changes of enamel lesions during remineralization.

  5. 8DSS-promoted remineralization of initial enamel caries in vitro.

    PubMed

    Yang, Y; Lv, X P; Shi, W; Li, J Y; Li, D X; Zhou, X D; Zhang, L L

    2014-05-01

    Peptides containing 8 repeats of aspartate-serine-serine (8DSS) have been shown to promote the nucleation of calcium phosphate from solution into human enamel. Here we tested the ability of 8DSS to promote the remineralization of demineralized enamel in an in vitro model of artificial early enamel caries. Initial caries lesions were created in bovine enamel blocks, which were then subjected to 12 d of pH cycling in the presence of 25 µM 8DSS, 1 g/L NaF (positive control) or buffer alone (negative control). Absorption of 8DSS was verified by X-ray photoelectron spectroscopy. Mineral loss, lesion depth, and mineral content at the surface layer and at different depths of the lesion body were analyzed before and after pH cycling by polarized light microscopy and transverse microradiography. Mineral loss after pH cycling was significantly lower in the 8DSS samples than in the buffer-only samples, and lesions in the 8DSS samples were significantly less deep. Samples treated with 8DSS showed significantly higher mineral content than buffer-only samples in the region extending from the surface layer (30 µm) to the average lesion depth (110 µm). No significant differences were found between the samples treated with 8DSS and those treated with NaF. These findings suggest that 8DSS has the potential to promote remineralization of demineralized enamel. PMID:24496294

  6. Pulse thermography for quantitative nondestructive evaluation of sound, de-mineralized and re-mineralized enamel

    NASA Astrophysics Data System (ADS)

    Ando, Masatoshi; Sharp, Nathan; Adams, Douglas

    2012-04-01

    Current limitations for diagnosing mineralization state of tooth enamel can lead to improper surgical treatments. A method is investigated by which the tooth health state is characterized according to its thermal response, which is hypothesized to be sensitive to increased porosity in enamel that is caused by demineralization. Several specimens consisting of previously extracted human teeth a re prepared by exposure to Streptococcus mutans A32-2 in trypticase-soy-borth supplemented with 5% sucrose at 37°C for 3 or 6 days to de-mineralize two 1×1mm2-windows on each tooth. One of these windows is then re-mineralized with 250 or 1,100ppm-F as NaF for 10 days by pH-cyclic-model. Pulse thermography is used to measure the thermal response of these sections as well as the sound (healthy) portions of the specimen. A spatial profile of the thermal parameters of the specimens is then extracted from the thermography data and are used to compare the sound, de-mineralized, and re-mineralized areas. Results show that the thermal parameters are sensitive to the mineralization state of the tooth and that this method has the potential to accurately and quickly characterize the mineralization state of teeth, thereby allowing future dentists to make informed decisions regarding the best treatment for teeth that have experienced demineralization.

  7. College Chemistry Students' Mental Models of Acids and Acid Strength

    ERIC Educational Resources Information Center

    McClary, LaKeisha; Talanquer, Vicente

    2011-01-01

    The central goal of this study was to characterize the mental models of acids and acid strength expressed by advanced college chemistry students when engaged in prediction, explanation, and justification tasks that asked them to rank chemical compounds based on their relative acid strength. For that purpose we completed a qualitative research…

  8. Mesoscale acid deposition modeling studies

    NASA Technical Reports Server (NTRS)

    Kaplan, Michael L.; Proctor, F. H.; Zack, John W.; Karyampudi, V. Mohan; Price, P. E.; Bousquet, M. D.; Coats, G. D.

    1989-01-01

    The work performed in support of the EPA/DOE MADS (Mesoscale Acid Deposition) Project included the development of meteorological data bases for the initialization of chemistry models, the testing and implementation of new planetary boundary layer parameterization schemes in the MASS model, the simulation of transport and precipitation for MADS case studies employing the MASS model, and the use of the TASS model in the simulation of cloud statistics and the complex transport of conservative tracers within simulated cumuloform clouds. The work performed in support of the NASA/FAA Wind Shear Program included the use of the TASS model in the simulation of the dynamical processes within convective cloud systems, the analyses of the sensitivity of microburst intensity and general characteristics as a function of the atmospheric environment within which they are formed, comparisons of TASS model microburst simulation results to observed data sets, and the generation of simulated wind shear data bases for use by the aviation meteorological community in the evaluation of flight hazards caused by microbursts.

  9. Quantifying the remineralization of artificial caries lesions using PS-OCT

    NASA Astrophysics Data System (ADS)

    Jones, Robert S.; Fried, Daniel

    2006-02-01

    New optical imaging methods are needed to determine whether caries lesions (tooth decay) are active and progressing or have become remineralized and arrested and are no longer progressing. The objective of this study was to use Polarization Sensitive Optical Coherence Tomography (PS-OCT) to image the fluoride enhanced remineralization of artificial enamel lesions. Artificial lesions were created by an acetate buffer on smooth enamel surfaces and were exposed for 20 days to a 2 ppm fluoride containing remineralization solution. PS-OCT images revealed the presence of a low scattering surface zone after the artificial lesions were remineralized. These samples displayed intact nondepolarizing surface zones when analyzed with Polarized Light Microscopy (PLM). No statistical difference in lesion depth before and after remineralization was found with both PS-OCT and PLM. The remineralized lesions showed a significant decrease in the overall integrated reflectivity compared with the demineralized lesions. Digital Microradiography confirmed the increase in mineral volume of the remineralized surface zone. This study determined that PS-OCT can image the restoration of the surface zone enamel after fluoride-enhanced remineralization of artificial in vitro dental caries.

  10. DMP1-derived peptides promote remineralization of human dentin.

    PubMed

    Padovano, J D; Ravindran, S; Snee, P T; Ramachandran, A; Bedran-Russo, A K; George, A

    2015-04-01

    Remineralization of dentin during dental caries is of considerable clinical interest. Dentin matrix protein 1 (DMP1) is a non-collagenous calcium-binding protein that plays a critical role in biomineralization. In the present study, we tested if peptides derived from DMP1 can be used for dentin remineralization. Peptide pA (pA, MW = 1.726 kDa) and peptide pB (pB, MW = 2.185), containing common collagen-binding domains and unique calcium-binding domains, were synthesized by solid-phase chemistry. An extreme caries lesion scenario was created by collagenase digestion, and the biomineral-nucleating potential of these peptides was ascertained when coated on collagenase-treated dentin matrix and control, native human dentin matrix under physiological levels of calcium and phosphate. Scanning electron microscopy analysis suggests that peptide pB was an effective nucleator when compared with pA. However, a 1:4 ratio of pA to pB was determined to be ideal for dentin remineralization, based on hydroxyapatite (HA) morphology and calcium/phosphorus ratios. Interestingly, HA was nucleated on collagenase-challenged dentin with as little as 20 min of 1:4 peptide incubation. Electron diffraction confirmed the presence of large HA crystals that produced a diffraction pattern indicative of a rod-like crystal structure. These findings suggest that DMP1-derived peptides may be useful to modulate mineral deposition and subsequent formation of HA when exposed to physiological concentrations of calcium and phosphate. PMID:25694469

  11. N/P re-mineralization ratios across forests worldwide

    NASA Astrophysics Data System (ADS)

    Marklein, A. R.; Houlton, B. Z.

    2012-12-01

    Decomposition of leaf litter is the primary mechanism by which nutrients are recycled in forests. Forests are a sink for atmospheric CO2, but nitrogen (N) and phosphorus (P) could limit or eliminate this ecosystem service in the future. Nutrient cycling during mineralization supplies the vast majority of nutrients to enable forest growth. Therefore, elucidating patterns by which organic N and P are mineralized by decomposing organisms or immobilized in microbial biomass is crucial to establishing controls on plant nutrient availability. Here, we compare re-mineralization N/P ratios to the stoichiometry of the initial material. We performed a meta-analysis of N and P mineralization from leaves and needles in forest ecosystems and included 112 studies, 511 litterbag sequences, and 3225 observations. Of the compiled data, net mineralization occurred in 54 studies, 372 litterbag sequences, and 1308 observations. We compare re-mineralization ratios across temperate and tropical forest systems to elucidate patterns across latitudes. We report strong and systematic regularities between decomposing litter N/P and the N/P of re-mineralization across global forests. Overall, the N/P of mineralization scales at a slope close to unity (slope = 1.4, R2=0.53, n=372), with a tendency toward higher N/P in tropical vs. temperate forests. The N/P of tropical forest re-mineralization is equal to 30/1 (R2=0.55; n=691), corresponding with the high N/P of plant foliage and litter within this biome. In contrast, the N/P of mineralization is equal to 5/1 in temperate forests (R2=0.34; n=617). A modal anomaly analysis further reveals the central tendency of mineralization N/P on that of litter, with departures from the average case tending toward a lower N/P of mineralization compared to litter substrates. These deviations suggest the potential for preferential N retention or enhanced P mineralization, or both, as opposed to more rapid N releases from decomposing organic matter. The

  12. In vitro remineralization of enamel by polymeric amorphous calcium phosphate composite: Quantitative micro-radiographic study

    PubMed Central

    Langhorst, S.E.; O'Donnell, J.N.R.; Skrtic, D.

    2009-01-01

    Objective: This study explores the efficacy of an experimental orthodontic amorphous calcium phosphate (ACP) composite to remineralize in vitro subsurface enamel lesions microradiographically similar to those seen in early caries. Methods: Lesions were artificially created in extracted human molars. Single tooth sections a minimum of 120 μm thick were cut and individually placed in holders exposing only the carious enamel surface. The exposed surfaces were either left untreated (control) or coated with a 1 mm thick layer of the experimental ACP composite (mass fraction 40 % zirconiahybridized ACP and 60 % photo-activated resin), or a commercial fluoride-releasing orthodontic cement. The composite-coated sections were then photo-cured and microradiographic images were taken of all three groups of specimens before the treatment. Specimens were then cyclically immersed in demineralizing and remineralizing solutions for one month at 37 °C to simulate the pH changes occurring in the oral environment. Microradiographs of all specimens were taken before and after treatment. Results: Quantitative digital image analysis of matched areas from the contact microradiographs taken before and after treatment indicated higher mineral recovery with ACP composites compared to the commercial orthodontic F-releasing cement (14.4 % vs. 4.3 %, respectively), while the control specimens showed an average of 55.4 % further demineralization. Significance: Experimental ACP composite efficiently established mineral ion transfer throughout the body of the lesions and restored the mineral lost due to acid attack. It can be considered a useful adjuvant for the control of caries in orthodontic applications. PMID:19215975

  13. Molecular modeling of nucleic acid structure

    PubMed Central

    Galindo-Murillo, Rodrigo; Bergonzo, Christina

    2013-01-01

    This unit is the first in a series of four units covering the analysis of nucleic acid structure by molecular modeling. This unit provides an overview of computer simulation of nucleic acids. Topics include the static structure model, computational graphics and energy models, generation of an initial model, and characterization of the overall three-dimensional structure. PMID:18428873

  14. Role of enamel deminerlization and remineralization on microtensile bond strength of resin composite

    PubMed Central

    Rizvi, Abbas; Zafar, Muhammad S.; Al-Wasifi, Yasser; Fareed, Wamiq; Khurshid, Zohaib

    2016-01-01

    Objective: This study is aimed to establish the microtensile bond strength of enamel following exposure to an aerated drink at various time intervals with/without application of remineralization agent. In addition, degree of remineralization and demineralization of tooth enamel has been assessed using polarized light microscopy. Materials and Methods: Seventy extracted human incisors split into two halves were immersed in aerated beverage (cola drink) for 5 min and stored in saliva until the time of microtensile bond testing. Prepared specimens were divided randomly into two study groups; remineralizing group (n = 70): specimens were treated for remineralization using casein phosphopeptides and amorphous calcium phosphate (CPP-ACP) remineralization agent (Recaldent™; GC Europe) and control group (n = 70): no remineralization treatment; specimens were kept in artificial saliva. All specimens were tested for microtensile bond strength at regular intervals (1 h, 1 days, 2 days, 1 week, and 2 weeks) using a universal testing machine. The results statistically analyzed (P = 0.05) using two-way ANOVA test. Results: Results showed statistically significant increase in bond strength in CPP-ACP tested group (P < 0.05) at all-time intervals. The bond strength of remineralizing group samples at 2 days (~13.64 megapascals [MPa]) is comparable to that of control group after 1 week (~12.44 MPa). Conclusions: CPP-ACP treatment of teeth exposed to an aerated drink provided significant increase in bond strength at a shorter interval compared to teeth exposed to saliva alone. PMID:27403057

  15. ROCKY MOUNTAIN ACID DEPOSITION MODEL ASSESSMENT: ACID RAIN MOUNTAIN MESOSCALE MODEL (ARM3)

    EPA Science Inventory

    The Acid Rain Mountain Mesoscale Model (ARM3) is a mesoscale acid deposition/air quality model that was developed for calculating incremental acid deposition (sulfur and nitrogen species) and pollutant concentration impacts in complex terrain. The model was set up for operation w...

  16. EXPOSURE MODELING OF ACID AEROSOLS

    EPA Science Inventory

    The U.S. Environmental Protection Agency (EPA) is conducting an intensive characterization and human exposure monitoring program of acid species and related air pollutants in an urban environment. he EPA's Atmospheric Research and Exposure Assessment Laboratory (AREAL) in coopera...

  17. Terahertz pulsed imaging study to assess remineralization of artificial caries lesions

    NASA Astrophysics Data System (ADS)

    Churchley, David; Lynch, Richard J. M.; Lippert, Frank; O'Bryan Eder, Jennifer Susan; Alton, Jesse; Gonzalez-Cabezas, Carlos

    2011-02-01

    We compare terahertz-pulsed imaging (TPI) with transverse microradiography (TMR) and microindentation to measure remineralization of artificial caries lesions. Lesions are formed in bovine enamel using a solution of 0.1 M lactic acid/0.2% Carbopol C907 and 50% saturated with hydroxyapatite adjusted to pH 5.0. The 20-day experimental protocol consists of four 1 min treatment periods with dentifrices containing 10, 675, 1385, and 2700 ppm fluoride, a 4-h/day acid challenge, and, for the remaining time, specimens are stored in a 50:50 pooled human/artificial saliva mixture. Each specimen is imaged at the focal point of the terahertz beam (data-point spacing = 50 μm). The time-domain data are used to calculate the refractive index volume percent profile throughout the lesion, and the differences in the integrated areas between the baseline and post-treatment profiles are used to calculate ΔΔZ(THz). In addition, the change from baseline in both the lesion depth and the intensity of the reflected pulse from the air/enamel interface is determined. Statistically significant Pearson correlation coefficients are observed between TPI and TMR/microindentation (P < 0.05). We demonstrate that TPI has potential as a research tool for hard tissue imaging.

  18. Combining CPP-ACP with fluoride: a synergistic remineralization potential of artificially demineralized enamel or not?

    NASA Astrophysics Data System (ADS)

    El-Sayad, I. I.; Sakr, A. K.; Badr, Y. A.

    2008-08-01

    Background and objective: Minimal intervention dentistry (MID) calls for early detection and remineralization of initial demineralization. Laser fluorescence is efficient in detecting changes in mineral tooth content. Recaldent is a product of casein phosphopeptide-amorphous calcium phosphate (CPP- ACP) which delivers calcium and phosphate ions to enamel. A new product which also contains fluoride is launched in United States. The remineralizing potential of CPP- ACP per se, or when combined with 0.22% Fl supplied in an oral care gel on artificially demineralised enamel using laser fluorescence was investigated. Methods: Fifteen sound human molars were selected. Mesial surfaces were tested using He-Cd laser beam at 441.5nm with 18mW power as excitation source on a suitable set-up based on Spex 750 M monochromator provided with PMT for detection of collected auto-fluorescence from sound enamel. Mesial surfaces were subjected to demineralization for ten days. The spectra from demineralized enamel were measured. Teeth were then divided according to the remineralizing regimen into three groups: group I recaldent per se, group II recaldent combined with fluoride gel and group III artificial saliva as a positive control. After following these protocols for three weeks, the spectra from remineralized enamel from the three groups were measured. The spectra of enamel auto-fluorescence were recorded and normalized to peak intensity at about 540 nm to compare between spectra from sound, demineralized and remineralized enamel surfaces. Results: A slight red shift was noticed in spectra from demineralized enamel, while a blue shift may occur in remineralized enamel. Group II showed the highest remineralizing potential. Conclusions: Combining fluoride with CPP-ACP had a synergistic effect on enamel remineralization. In addition, laser auto-fluorescence is an accurate technique for assessment of changes in tooth enamel minerals.

  19. An in vitro Comparative Evaluation of Three Remineralizing Agents using Confocal Microscopy

    PubMed Central

    Chokshi, Achala; Konde, Sapna; Shetty, Sunil Raj; Chandra, Kumar Narayan; Jana, Sinjana; Mhambrey, Sanjana; Thakur, Sneha

    2016-01-01

    Introduction The caries process has been thought to be irreversible, resulting in the permanent loss of tooth substance and eventually the development of a cavity. Recent approaches focused on application of remineralizing agents to incipient carious lesions, aim at controlling demineralization and promoting remineralization. Remineralizing agents create a supersaturated environment around the lesion; thus, preventing mineral loss and forces calcium and phosphate ions in the vacant areas. Aim To compare and evaluate the remineralization potential of Fluoride Varnish, CPP-ACP Paste (Casein Phosphopeptide-Amorphous Calcium Phosphate) and fTCP Paste (functionalized Tricalcium Phosphate) using confocal microscope. Materials and Methods Two windows of 3X3mm were created on the labial cervical and incisal thirds in 60 permanent maxillary central incisors. The teeth were demineralized to create artificial caries and divided into three groups of 20 each. Group I specimens were coated with Fluoride Varnish once whereas those in CPP-ACP paste group and fTCP group were brushed for 2 minutes, twice daily for 20 and 40 days. The specimens were stored in artificial saliva during the study period and were later sectioned and observed under confocal microscope. Data obtained was statistically analyzed using Fischer’s exact test, ANOVA and post-hoc Bonferroni’s test. Results Fluoride Varnish, CPP-ACP Paste and fTCP Paste showed remineralization of artificial carious lesions at both the time intervals. Fluoride varnish showed the highest remineralization followed by CPP-ACP Paste and fTCP Paste. A statistically significant increase in remineralization potential of CPP-ACP Paste and fTCP Paste was observed at the end of 40 days as compared to 20 days. Conclusion Fluoride varnish showed the greatest remineralization potential of artificial carious lesions followed by CPP-ACP Paste and fTCP Paste respectively. PMID:27504408

  20. Preferential remineralization of dissolved organic phosphorus and non-Redfield DOM dynamics in the global ocean: Impacts on marine productivity, nitrogen fixation, and carbon export

    NASA Astrophysics Data System (ADS)

    Letscher, Robert T.; Moore, J. Keith

    2015-03-01

    Selective removal of nitrogen (N) and phosphorus (P) from the marine dissolved organic matter (DOM) pool has been reported in several regional studies. Because DOM is an important advective/mixing pathway of carbon (C) export from the ocean surface layer and its non-Redfieldian stoichiometry would affect estimates of marine export production per unit N and P, we investigated the stoichiometry of marine DOM and its remineralization globally using a compiled DOM data set. Marine DOM is enriched in C and N compared to Redfield stoichiometry, averaging 317:39:1 and 810:48:1 for C:N:P within the degradable and total bulk pools, respectively. Dissolved organic phosphorus (DOP) is found to be preferentially remineralized about twice as rapidly with respect to the enriched C:N stoichiometry of marine DOM. Biogeochemical simulations with the Biogeochemical Elemental Cycling model using Redfield and variable DOM stoichiometry corroborate the need for non-Redfield dynamics to match the observed DOM stoichiometry. From our model simulations, preferential DOP remineralization is found to increase the strength of the biological pump by ~9% versus the case of Redfield DOM cycling. Global net primary productivity increases ~10% including an increase in marine nitrogen fixation of ~26% when preferential DOP remineralization and direct utilization of DOP by phytoplankton are included. The largest increases in marine nitrogen fixation, net primary productivity, and carbon export are observed within the western subtropical gyres, suggesting the lateral transfer of P in the form of DOP from the productive eastern and poleward gyre margins may be important for sustaining these processes downstream in the subtropical gyres.

  1. Biomimetic remineralization of human enamel in the presence of polyamidoamine dendrimers in vitro.

    PubMed

    Chen, Liang; Yuan, He; Tang, Bei; Liang, Kunneng; Li, Jiyao

    2015-01-01

    Poly(amidoamine) (PAMAM) dendrimers, known as artificial proteins, have unique and well-defined molecular size and structure. It has previously been used to mimic protein-crystal interaction during biomineralization. In this study, generation 4.5 (4.5G) PAMAM with carboxylic acid (PAMAM-COOH) was synthesized and utilized to remineralize the surface of etched enamel in vitro. Using confocal laser scanning microscopy, Fourier transform infrared spectroscopy, X-ray diffraction analysis and scanning electron microscopy we observed that 4.5G PAMAM-COOH can be absorbed on the etched enamel surface and that it can induce the formation of hydroxyapatite crystals with the same orientation as that of the enamel prisms on longitudinal and transversal enamel surfaces. The self-assembly behavior of PAMAM in the mineralization solution was also investigated and the result showed that 4.5G PAMAM can assemble to microribbon structure similar to the behavior of amelogenins. Therefore, we concluded that 4.5G PAMAM-COOH assemblies can act as the organic template on enamel surface and in mineralization solution to control the nucleation site and morphology of new-grown crystals to form the biomimetic structure of human enamel, which may open a new way for repairing damaged enamel. PMID:25924633

  2. In situ protocol for the determination of dose-response effect of low-fluoride dentifrices on enamel remineralization

    PubMed Central

    AFONSO, Rebeca Lima; PESSAN, Juliano Pelim; IGREJA, Bruna Babler; CANTAGALLO, Camila Fernandes; DANELON, Marcelle; DELBEM, Alberto Carlos Botazzo

    2013-01-01

    No in situ protocol has assessed the dose-response effects of fluoride dentifrices involving low-fluoride formulations. Objective To assess the ability of an in situ remineralization model in determining dose-response effects of dentifrices containing low fluoride concentrations ([F]) on bovine enamel. Material and Methods Volunteers wore palatal appliances containing demineralized enamel blocks and brushed their teeth and devices with the dentifrices supplied (double-blind, crossover protocol) separately for 3 and 7 days. Surface hardness (SH), integrated subsurface hardness (ΔKHN) and [F] in enamel were determined. Data were analyzed by ANOVA, Tukey's test and Pearson's correlation (p<0.05). Results Dose-response relationships were verified between [F] in dentifrices and SH, ΔKHN and enamel [F]. Higher correlation coefficients between enamel [F] and SH and ΔKHN were obtained for the 3-day period. Significant differences in SH and ΔKHN were observed among all groups for the 3-day period, but not between 0-275, 275-550, and 550-1,100 µg F/g dentifrices for the 7-day period, nor between 3- and 7-day periods for the 1,100 µg F/g groups. Conclusions Considering that the peak remineralization capacity of the conventional dentifrice (1,100 µg F/g) was achieved in 3 days, this experimental period could be used in future studies assessing new dentifrice formulations, especially at low-fluoride concentrations. PMID:24473718

  3. Methods for biomimetic remineralization of human dentine: a systematic review.

    PubMed

    Cao, Chris Ying; Mei, May Lei; Li, Quan-Li; Lo, Edward Chin Man; Chu, Chun Hung

    2015-01-01

    This study aimed to review the laboratory methods on biomimetic remineralization of demineralized human dentine. A systematic search of the publications in the PubMed, TRIP, and Web of Science databases was performed. Titles and abstracts of initially identified publications were screened. Clinical trials, reviews, non-English articles, resin-dentine interface studies, hybrid layer studies, hybrid scaffolds studies, and irrelevant studies were excluded. The remaining papers were retrieved with full texts. Manual screening was conducted on the bibliographies of remaining papers to identify relevant articles. A total of 716 studies were found, and 690 were excluded after initial screening. Two articles were identified from the bibliographies of the remaining papers. After retrieving the full text, 23 were included in this systematic review. Sixteen studies used analogues to mimic the functions of non-collagenous proteins in biomineralization of dentine, and four studies used bioactive materials to induce apatite formation on demineralized dentine surface. One study used zinc as a bioactive element, one study used polydopamine, and another study constructed an agarose hydrogel system for biomimetic mineralization of dentine. Many studies reported success in biomimetic mineralization of dentine, including the use of non-collagenous protein analogues, bioactive materials, or elements and agarose hydrogel system. PMID:25739078

  4. Methods for Biomimetic Remineralization of Human Dentine: A Systematic Review

    PubMed Central

    Cao, Chris Ying; Mei, May Lei; Li, Quan-Li; Lo, Edward Chin Man; Chu, Chun Hung

    2015-01-01

    This study aimed to review the laboratory methods on biomimetic remineralization of demineralized human dentine. A systematic search of the publications in the PubMed, TRIP, and Web of Science databases was performed. Titles and abstracts of initially identified publications were screened. Clinical trials, reviews, non-English articles, resin-dentine interface studies, hybrid layer studies, hybrid scaffolds studies, and irrelevant studies were excluded. The remaining papers were retrieved with full texts. Manual screening was conducted on the bibliographies of remaining papers to identify relevant articles. A total of 716 studies were found, and 690 were excluded after initial screening. Two articles were identified from the bibliographies of the remaining papers. After retrieving the full text, 23 were included in this systematic review. Sixteen studies used analogues to mimic the functions of non-collagenous proteins in biomineralization of dentine, and four studies used bioactive materials to induce apatite formation on demineralized dentine surface. One study used zinc as a bioactive element, one study used polydopamine, and another study constructed an agarose hydrogel system for biomimetic mineralization of dentine. Many studies reported success in biomimetic mineralization of dentine, including the use of non-collagenous protein analogues, bioactive materials, or elements and agarose hydrogel system. PMID:25739078

  5. Organic nutrient enrichment in the oligotrophic ocean: Impacts on remineralization, carbon sequestration, and community structure

    NASA Astrophysics Data System (ADS)

    Mackey, K. R.; Paytan, A.; Post, A. F.

    2007-12-01

    In oligotrophic seas where inorganic nitrogen (N) and phosphorus (P) are below the limits of detection, organic forms of these nutrients may constitute greater than 90% of the total N and P in the euphotic zone. The combined enzymatic activity of phytoplankton and heterotrophic bacteria determines the rate of nutrient remineralization, thereby influencing phytoplankton growth rates and carbon sequestration in these regions. In this study we investigated the effects of fertilization with ammonium (NH4), nitrate (NO3), nitrite (NO2), and phosphate (PO4) as well as various forms of organic N (urea, glycine) and P (deoxyribonucleic acid, 2- aminoethyl phosphonic acid, phytic acid) on the growth and taxonomic composition of the phytoplankton community in the Gulf of Aqaba, Red Sea. The impacts of these changes on nutrient cycling and biological assimilation were also assessed. Organic N additions led to phytoplankton growth when given together with PO4, yielding 2-3 fold increases in chlorophyll a (Chl a) and cell density relative to initial levels. Moreover, our results show that addition of NH4 or NO3 led to accumulation of extra-cellular NO2, suggesting that incomplete assimilatory reduction of NO3 by phytoplankton as well as chemoautotrophic oxidation of NH4 by ammonium oxidizing microbes contributed to NO2 formation. These findings conflict with earlier studies in the Gulf that attributed NO2 formation solely to the phytoplankton community. Organic P additions also led to 2-3 fold increases in Chl a and cell density relative to initial levels when given together with NH4 and NO3. Compared to other P additions, DNA led to the rapid accumulation of extra-cellular PO4, indicating substantial nucleotidase activity in excess of the amount needed to meet phytoplankton growth requirements. These results show the importance and interconnectivity of phytoplankton and heterotrophic bacteria communities in contributing to nutrient cycling and carbon sequestration in

  6. Impact of an anticaries mouthrinse on in vitro remineralization and microbial control.

    PubMed

    Sun, Frank C; Engelman, E Eric; McGuire, James A; Kosmoski, Gabrielle; Carratello, Lauren; Ricci-Nittel, Danette; Zhang, Jane Z; Schemehorn, Bruce R; Gambogi, Robert J

    2014-01-01

    Objective. The objective of this research was to evaluate the caries control potential of a new fluoride mouthrinse that also contained antimicrobial agents and a biofilm disrupting agent using different in vitro models. Methods. Four in vitro studies were conducted to assess the performance of this three pronged approach to caries control: (1) traditional enamel fluoride uptake, (2) surface microhardness study using pH cycling model and subsequent fluoride uptake, (3) a salivary biofilm flow-through study to determine the anti-microbial activity, and (4) a single species biofilm model measuring effect on biofilm matrix disruption. Results. The data showed that a LISTERINE rinse with fluoride, essential oils and xylitol was superior in promoting enamel fluoride uptake and in enhancing antimicrobial activity over traditional commercially available fluoridated products. An increase of the surface microhardness was observed when the LISTERINE rinse was used in combination with fluoridated toothpaste versus the fluoridated toothpaste alone. Finally, it was demonstrated that xylitol solutions disrupted and reduced the biovolume of biofilm matrix of mature Streptococcus mutans. Conclusion. These in vitro studies demonstrated that a fluoride mouthrinse with antimicrobial agent and biofilm matrix disrupting agent provided multifaceted and enhanced anti-caries efficacy by promoting remineralization, reducing acidogenic bacteria and disrupting biofilm matrix. PMID:24648842

  7. Impact of an Anticaries Mouthrinse on In Vitro Remineralization and Microbial Control

    PubMed Central

    Sun, Frank C.; Engelman, E. Eric; McGuire, James A.; Kosmoski, Gabrielle; Carratello, Lauren; Ricci-Nittel, Danette; Zhang, Jane Z.; Schemehorn, Bruce R.; Gambogi, Robert J.

    2014-01-01

    Objective. The objective of this research was to evaluate the caries control potential of a new fluoride mouthrinse that also contained antimicrobial agents and a biofilm disrupting agent using different in vitro models. Methods. Four in vitro studies were conducted to assess the performance of this three pronged approach to caries control: (1) traditional enamel fluoride uptake, (2) surface microhardness study using pH cycling model and subsequent fluoride uptake, (3) a salivary biofilm flow-through study to determine the anti-microbial activity, and (4) a single species biofilm model measuring effect on biofilm matrix disruption. Results. The data showed that a LISTERINE rinse with fluoride, essential oils and xylitol was superior in promoting enamel fluoride uptake and in enhancing antimicrobial activity over traditional commercially available fluoridated products. An increase of the surface microhardness was observed when the LISTERINE rinse was used in combination with fluoridated toothpaste versus the fluoridated toothpaste alone. Finally, it was demonstrated that xylitol solutions disrupted and reduced the biovolume of biofilm matrix of mature Streptococcus mutans. Conclusion. These in vitro studies demonstrated that a fluoride mouthrinse with antimicrobial agent and biofilm matrix disrupting agent provided multifaceted and enhanced anti-caries efficacy by promoting remineralization, reducing acidogenic bacteria and disrupting biofilm matrix. PMID:24648842

  8. INDOOR CONCENTRATION MODELING OF AEROSOL STRONG ACIDITY

    EPA Science Inventory

    A model for estimating indoor concentrations of acid aerosol was applied to data collected during the summer of 1989, in a densely populated location in New Jersey. he model, from a study of a semi-rural community in Pennsylvania, was used to estimate indoor concentrations of aer...

  9. Remineralization of root surfaces demineralized in solutions of differing fluoride levels.

    PubMed

    Heilman, J R; Jordan, T H; Warwick, R; Wefel, J S

    1997-01-01

    The beneficial effects of fluoride on enamel have been well documented. However, limited data are available concerning the amount of fluoride required for beneficial effects on tooth root. Although studies have shown that fluoride inhibits root demineralization, the aim of this study was to investigate the location, extent and amount of remineralization on root dentin substrates after demineralization has occurred. The root surfaces of extracted human teeth were demineralized in a pure chemical buffer containing varying concentrations of sodium fluoride. After this lesion initiation, the same root sections were then placed into a remineralizing solution. The root sections were characterized after demineralization, and again after remineralization, by polarized light microscopy (PLM) and microradiography (MRG). Lesion depths after the demineralization phase were found to be inversely proportional to the fluoride concentration. When fluoride was present, bands or lines within the body of the lesion were observed with PLM and MRG. Using quantitative MRG, variations in mineral content and distribution were recorded. Examination of the root sections after the remineralization phase showed remineralization to have occurred on the remaining mineral and not on organic matrix devoid of mineral. The amount and location of mineral deposition may be of great significance in the arrestment and treatment of in vivo root surface caries. PMID:9353581

  10. Polarization-sensitive optical coherence tomography for the nondestructive assessment of the remineralization of dentin

    NASA Astrophysics Data System (ADS)

    Manesh, Saman K.; Darling, Cynthia L.; Fried, Daniel

    2009-07-01

    Previous studies have demonstrated that polarization-sensitive optical coherence tomography (PS-OCT) can be used to image caries lesions in dentin, measure nondestructively the severity of dentin demineralization, and determine the efficacy of intervention with anticaries agents including fluoride and lasers. The objective of this study is to determine if PS-OCT can be used to nondestructively measure a reduction in the reflectivity of dentin lesions after exposure to a remineralization solution. Although studies have shown the ability of PS-OCT to image the remineralization of lesions in enamel, none have included dentin. PS-OCT images of dentin surfaces are acquired after exposure to an artificial demineralizing solution for six days and a remineralizing solution for 20 days. The integrated reflectivity, depth of demineralization, and thickness of the layer of remineralization are calculated for each of the two treatment groups on each sample. Polarized light microscopy and microradiography are used to measure lesion severity on histological thin sections for comparison. PS-OCT successfully measured the formation of a layer of increased mineral content near the lesion surface. Polorized light microscopy (PLM) and transverse microradiography (TMR) corroborated those results. PS-OCT can be used for the nondestructive measurement of the remineralization of dentin.

  11. Modeling Electrical Transport through Nucleic Acids

    NASA Astrophysics Data System (ADS)

    Qi, Jianqing

    Nucleic acids play a vital role in many biological systems and activities. In recent years, engineers and scientists have been interested in studying their electrical properties. The motivation for these studies stems from the following facts: (1) the bases, which form the building blocks of nucleic acids, have unique ionization potentials. Further, nucleic acids are one of the few nanomaterials that can be reproducibly manufactured with a high degree of accuracy (though admittedly their placement at desired locations remains a challenge). As a result, designed strands with specific sequences may offer unique device properties; (2) electrical methods offer potential for sequencing nucleic acids based on a single molecule; (3) electrical methods for disease detection based on the current flowing through nucleic acids are beginning to be demonstrated. While experiments in the above mentioned areas is promising, a deeper understanding of the electrical current flow through the nucleic acids needs to be developed. The modeling of current flowing in these molecules is complex because: (1) they are based on atomic scale contacts between nucleic acids and metal, which cannot be reproducibly built; (2) the conductivity of nucleic acids is easily influenced by the environment, which is constantly changing; and (3) the nucleic acids by themselves are floppy. This thesis focuses on the modeling of electrical transport through nucleic acids that are connected to two metal electrodes at nanoscale. We first develop a decoherent transport model for the double-stranded helix based on the Landauer-Buttiker framework. This model is rationalized by comparison with an experiment that measured the conductance of four different DNA strands. The developed model is then used to study the: (1) potential to make barriers and wells for quantum transport using specifically engineered sequences; (2) change in the electrical properties of a specific DNA strand with and without methylation; (3

  12. Dentifrices, mouthwashes, and remineralization/caries arrestment strategies

    PubMed Central

    Zero, Domenick T

    2006-01-01

    While our knowledge of the dental caries process and its prevention has greatly advanced over the past fifty years, it is fair to state that the management of this disease at the level of the individual patient remains largely empirical. Recommendations for fluoride use by patients at different levels of caries risk are mainly based on the adage that more is better. There is a general understanding that the fluoride compound, concentration, frequency of use, duration of exposure, and method of delivery can influence fluoride efficacy. Two important factors are (1) the initial interaction of relatively high concentrations of fluoride with the tooth surface and plaque during application and (2) the retention of fluoride in oral fluids after application. Fluoride dentifrices remain the most widely used method of delivering topical fluoride. The efficacy of this approach in preventing dental caries is beyond dispute. However, the vast majority of currently marketed dentifrice products have not been clinically tested and have met only the minimal requirements of the FDA monograph using mainly laboratory testing and animal caries testing. Daily use of fluoride dental rinses as an adjunct to fluoride dentifrice has been shown to be clinically effective as has biweekly use of higher concentration fluoride rinses. The use of remineralizing agents (other than fluoride), directed at reversing or arresting non-cavitated lesions, remains a promising yet largely unproven strategy. High fluoride concentration compounds, e.g., AgF, Ag(NH3)2F, to arrest more advanced carious lesions with and without prior removal of carious tissue are being used in several countries as part of the Atraumatic Restorative Treatment (ART) approach. Most of the recent innovations in oral care products have been directed toward making cosmetic marketing claims. There continues to be a need for innovation and collaboration with other scientific disciplines to fully understand and prevent dental caries

  13. Leucine-rich amelogenin peptide (LRAP) as a surface primer for biomimetic remineralization of superficial enamel defects: An in vitro study.

    PubMed

    Shafiei, Farhad; Hossein, Bagheri G; Farajollahi, Mohammad M; Fathollah, Moztarzadeh; Marjan, Behroozibakhsh; Tahereh, Jafarzadeh Kashi

    2015-01-01

    This study was carried out to obtain more information about the assembly of hydroxyapatite bundles formed in the presence of Leucine-Rich Amelogenin Peptide (LRAP) and to evaluate its effect on the remineralization of enamel defects through a biomimetic approach. One or 2 mg/mL LRAP solutions containing 2.5 mM of Ca(+2) and 1.5 mM phosphate were prepared (pH = 7.2) and stored at 37 °C for 24 h. The products of the reaction were studied using atomic force microscopy (AFM), transmission electron microscopy (TEM), and selected area electron diffraction (SAED). Vickers surface microhardness recovery (SMR%) of acid-etched bovine enamel, with or without LRAP surface treatment, were calculated to evaluate the influence of peptide on the lesion remineralization. Distilled water and 1 or 2 mg/mL LRAP solution (pH = 7.2) were applied on the lesions and the specimens were incubated in mineralization solution (2.5mM Ca(+2) , 1.5mM PO4 (-3) , pH = 7.2) for 24 h. One-way ANOVA and Tukey's multi-comparison tests were used for statistical analysis. The pattern of enamel surface repair was studied using FE-SEM. AFM showed the formation of highly organized hierarchical structures, composed of hydroxyapatite (HA) crystals, similar to the dental enamel microstructure. ANOVA procedure showed significant effect of peptide treatment on the calculated SMR% (p < 0.001). Tukey's test revealed that peptide treated groups had significantly higher values of SMR%. In conclusion, LRAP is able to regulate the formation of HA and enhances the remineralization of acid-etched enamel as a surface treatment agent. PMID:25676352

  14. Automated detection of remineralization in simulated enamel lesions with PS-OCT

    NASA Astrophysics Data System (ADS)

    Lee, Robert C.; Darling, Cynthia L.; Fried, Daniel

    2014-02-01

    Previous in vitro and in vivo studies have demonstrated that polarization-sensitive optical coherence tomography (PS-OCT) can be used to nondestructively image the subsurface structure and measure the thickness of the highly mineralized transparent surface zone of caries lesions. There are structural differences between active lesions and arrested lesions, and the surface layer thickness may correlate with activity of the lesion. The purpose of this study was to develop a method that can be used to automatically detect and measure the thickness of the transparent surface layer in PS-OCT images. Automated methods of analysis were used to measure the thickness of the transparent layer and the depth of the bovine enamel lesions produced using simulated caries models that emulate demineralization in the mouth. The transparent layer thickness measured with PS-OCT correlated well with polarization light microscopy (PLM) measurements of all regions (r2=0.9213). This study demonstrates that PS-OCT can automatically detect and measure thickness of the transparent layer formed due to remineralization in simulated caries lesions.

  15. [Remineralizing effectiveness of desensitizing toothpastes in the prevention of dental diseases among workers with harmful working conditions].

    PubMed

    Leontyeva, E Yu; Nektarevskaya, I B; Nektarevskaya, Yu B; Molchanova, A V

    2015-01-01

    The study of desensitizing and remineralizing effect of Sensodyn series toothpastes among 407 medical workers with harmful industrial factors was carried out. It was revealed that harmful working conditions contributed to the development of teeth hard tissues pathology of carious and non-carious origin. The investigated toothpastes eliminate hypersensitivity, stabilize the processes of demineralization and normalize the remineralization processes. PMID:27002697

  16. In vitro evaluation of remineralization efficacy of different calcium- and fluoride-based delivery systems on artificially demineralized enamel surface

    PubMed Central

    Gangrade, Aparajita; Gade, Vandana; Patil, Sanjay; Gade, Jaykumar; Chandhok, Deepika; Thakur, Deepa

    2016-01-01

    Background: Caries is the most common dental disease facing the world population. Caries can be prevented by remineralizing early enamel lesions. Aim: To evaluate remineralization efficacy of stannous fluoride (SnF2), casein phosphopeptide-amorphous calcium phosphate with fluoride (CPP-ACPF) and calcium sucrose phosphate (CaSP). Materials and Methods: Fifty enamel samples were taken; they were divided into five groups (n = 10). Demineralization was carried out with Groups A, B, C, and E. Remineralization was carried out with Groups A, B, and C for 7 days using SnF2, CPP-ACPF, and CaSP, respectively. In Group D, no surface treatment was carried out, to mark as positive control whereas Group E was kept as negative control with only surface demineralization of enamel. Enamel microhardness was tested using Vickers's microhardness tester after 7 day remineralization regime. Statistical Analysis: One-way analysis of variance and post hoc Tukey tests were performed. Results: The mean microhardness values in descending order: Positive control > SnF2> CaSP > CPP-ACPF > negative control. Conclusion: All remineralizing agents showed improved surface remineralization. However, complete remineralization did not occur within 7 days. SnF2 showed the highest potential for remineralization followed by CaSP and CPP-ACPF. PMID:27563180

  17. Remineralization of initial enamel caries in vitro using a novel peptide based on amelogenin

    NASA Astrophysics Data System (ADS)

    Li, Danxue; Lv, Xueping; Tu, Huanxin; Zhou, Xuedong; Yu, Haiyang; Zhang, Linglin

    2015-09-01

    Dental caries is the most common oral disease with high incidence, widely spread and can seriously affect the health of oral cavity and the whole body. Current caries prevention measures such as fluoride treatment, antimicrobial agents, and traditional Chinese herbal, have limitations to some extent. Here we design and synthesize a novel peptide based on the amelogenin, and assess its ability to promote the remineralization of initial enamel caries lesions. We used enamel blocks to form initial lesions, and then subjected to 12-day pH cycling in the presence of peptide, NaF and HEPES buffer. Enamel treated with peptide or NaF had shallower, narrower lesions, thicker remineralized surfaces and less mineral loss than enamel treated with HEPES. This peptide can promote the remineralization of initial enamel caries and inhibit the progress of caries. It is a promising anti-caries agent with various research prospects and practical application value.

  18. Remineralization of root caries monitored using cross polarization optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Darling, Cynthia L.; Staninec, Michal; Chan, Kenneth H.; Kang, Hobin; Fried, Daniel

    2012-01-01

    Previous studies have demonstrated that polarization sensitive optical coherence tomography (PS-OCT) can be used to image caries lesions in dentin, measure nondestructively the severity of dentin demineralization, and determine the efficacy of intervention with anticaries agents including fluoride and lasers. However, those studies were limited to artificial lesions on dentin and roots surfaces. The objective of this study is to determine if a cross polarization OCT system (CP-OCT) can be used to nondestructively measure a reduction in the reflectivity of natural root caries lesions after exposure to a remineralization solution. CPOCT images of 11 teeth with existing root lesions were acquired before and after exposure to a remineralizing solution for 20 days. The integrated reflectivity was calculated after integrating to a fixed depth of 200-μm. There was a significant decrease in the integrated reflectivity after exposure to the remineralizing solution.

  19. Effect of a new remineralizing biomaterial on the color of dental enamel.

    PubMed

    Vargas-Sánchez, Paula K; Delgado-Mejía, Edgar; Torres-Rodríguez, Carolina

    2014-01-01

    The aim of this research was to describe the effects of altering the composition of a modified remineralizing agent (MRA) and the osmotic pressure on tooth color by using spectrophotometric analysis. One hundred and four (104) human premolars and molars were randomly divided into 2 groups of 52 specimens each. Group 1 was treated with the remineralizing agent MRA 55, (remineralizing agent 1), a 50% - 50% by weight mixture of coarse-grain and fine-grain generating minerals, and group 2 was treated with the remineralizing agent MRA 91 (remineralizing agent 2), containing the same minerals in a 90% - 10% proportion. Each group was divided into 2 subgroups with 26 specimens each, which were stored as follows: subgroups A were stored in synthetic saliva with isotonic osmotic pressure (IP), and subgroups B in hypotonic osmotic pressure saliva (HP). The initial and final readings were taken with a Vita Easy Shade spectrophotometer. Color parameters (L*, a*, b*) and whiteness indices (WIC, WIO, W) were calculated from the readings. The color changes (deltaL, deltaA, deltaB, and deltaE) and whiteness indices were compared and analyzed with descriptive analyses. The variables deltaL, deltaA, deltaB, deltaE, and the whiteness index W were analyzed with an analysis of variance (ANOVA), and the indices WIC and WIO were analyzed with a nonparametric Kruskal-Wallis ANOVA. The results indicate that combination A2 (MRA 91 and IP) affected variables deltaB and deltaE, while combination B1 (MRA 55 and HP) affected variables deltaA, deltaB and the whiteness index WIO. Only MRA 91 affected the variable deltaL. The osmotic pressure of saliva and the remineralizing agent used affect the color of dental enamel. PMID:25335359

  20. [High resolution electron microscopy of the crystalline structure in remineralized enamel].

    PubMed

    Tanaka, N

    1989-09-01

    The present work was designed to elucidate crystallographic changes in enamel that had been demineralized in a 0.01 M acetate buffer (pH 4.0) for 2 days at 50 degrees C and then remineralized in a solution containing 1 mM Ca, 0.6 mM P, and 0.05 mM F for 1 or 2 weeks at 37 degrees C. The demineralized and remineralized enamel samples were observed by means of high-resolution electron microscopy, electron-probe analysis, and small area X-ray or electron diffraction. Before remineralization, demineralized enamel had been composed of sparsely arranged apatite crystals with either a central perforation or lateral surface defects or both. Measurements of crystalline (001) planes indicated that crystals in demineralized enamel were significantly larger than those in intact enamel, thus suggesting that crystal growth had taken place during demineralization. Small, newly formed, hexagonal crystals occurred in remineralized enamel. In some cases, precipitation of such small crystals together with localized enamel-crystal regrowth restored central perforations and lateral defects. A number of the small, newly formed crystals and preexisting enamel crystals aggregated to form a group with a roughly hexagonal outline. After the growth and fusion of these grouping crystals, a large, regular-hexagonal crystal formed. Such various kinds of lattice defects as edge dislocation, small-angle grain boundary, and lattice displacement were frequently detected in fusing crystal boundaries. Prolonging remineralization duration seemed to reinforce these lattice defects. Electron-probe and X-ray diffraction studies led to the assumption that the large hexagonal crystals were fluoroapatite. These results indicate that remineralization of demineralized enamel proceeds through several stages, including formation and growth of new crystals and regrowth of preexisting enamel crystals. PMID:2641199

  1. Monitoring of enamel lesion remineralization by optical coherence tomography: an alternative approach towards signal analysis

    NASA Astrophysics Data System (ADS)

    Sadr, Alireza; Mandurah, Mona; Nakashima, Syozi; Shimada, Yasushi; Kitasako, Yuichi; Tagami, Junji; Sumi, Yasunori

    Early detection, monitoring and remineralization repair of enamel lesions are top research priorities in the modern dentistry focusing on minimal intervention concept for caries management. We investigate the use of swept-source optical coherence tomography system (SS-OCT) without polarization-sensing at 1319 nm wavelength developed for clinical dentistry (Dental OCT System Prototype 2, Panasonic Healthcare Co., Ltd., Japan) in quantitative assessment of artificial enamel lesions and their remineralization. Bovine enamel blocks were subjected to demineralization to create subsurface lesions approximately 130 μm in depth over 2 weeks, and subjected to remineralization in solution containing bioavailable calcium and 1ppm fluoride at pH 6.5 for 2 weeks. Cross-sectional images of sound, demineralized and remineralized specimens were captured under hydrated conditions by the OCT. Finally, the specimens were cut into sections for nanoindentation to measure hardness through the lesion under 2mN load. Reflectivity had increased with demineralization. OCT images of lesions showed a boundary closely suggesting the lesion depth that gradually progressed with demineralization time. After remineralization, the boundary depth gradually decreased and nanoindentation showed over 60% average hardness recovery rate. A significant negative correlation was found between the slope power-law regression as a measure of attenuation and overall nanohardness for a range of data covering sound, demineralized and remineralized areas. In conclusion, OCT could provide clear images of early enamel lesion extent and signal attenuation could indicate its severity and recovery. Clinical data of natural lesions obtained using Dental OCT and analyzed by this approach will also be presented. Study supported by GCOE IRCMSTBD and NCGG.

  2. Indoor concentration modeling of aerosol strong acidity

    SciTech Connect

    Zelenka, M.; Waldman, J.; Suh, H.; Koutrakis, P.

    1993-01-01

    A model for estimating indoor concentrations of acid aerosol was applied to data collected during the summer of 1989, in a densely populated location in New Jersey. The model, from a study of a semi-rural community in Pennsylvania, was used to estimate indoor concentrations of aerosol strong acidity (H+) at an elderly care residence in suburban New Jersey. The purpose of the present work is to assess the applicability of the model for predicting H+ exposures in a suburban environment and to evaluate the models performance for daytime and nighttime periods. Indoor and outdoor samples were taken at an elderly care home between June 20 and July 30, 1989. The indoor and outdoor monitoring schedule collected two 12-h samples per day. Samples were taken with the Indoor Denuder Sampler (IDS). Samples were analyzed for indoor and outdoor concentrations of aerosol strong acidity (H+), ammonia (NH3), and anion determination. The model generally underestimated the indoor H+ concentration. Slight improvement was seen in the model estimate of H+ for the nighttime period (7:00 pm to 7:00 am, local time). The model applied to the site in New Jersey did not predict the indoor H+ concentrations as well as it did for the experiment from which it was developed.

  3. In vitro effect of fluoride oral hygiene tablets on artificial caries lesion formation and remineralization in human enamel

    PubMed Central

    Gängler, Peter; Kremniczky, Thomas; Arnold, Wolfgang H

    2009-01-01

    Background Aim of this in-vitro-study was to assess the remineralization potential of a tooth cleaning tablet with different fluoride content. Methods Twenty three caries free impacted third molars were examined, enamel surfaces were wax coated leaving two 3 × 4 mm windows for exposure to demineralization/remineralization cycles. The teeth were randomly assigned to 4 groups of 5 control and 6 experimental teeth. Demineralization by standardised HEC-gel, pH 4.7 at 37°C for 72 h, was alternated by rinsing in remineralization solution, pH 7.0 at 37°C for 72 h, total challenge time 432 h. The negative control group N was treated during remineralization cycles with saline; positive control group P was treated with remineralization solution; experimental group D1 was exposed to remineralization solution containing Denttabs®-tablets with 1450 ppm F; experimental group D2 was exposed to remineralization solution and Denttabs®-tablets with 4350 ppm F. Each tooth was cut into serial sections and analyzed by polarized light microscopy for assessment of the different zones of white-spot lesions in 3 representative sections. Statistical analysis was based on the Mann-Whitney-Test. Results Both control groups N(-) and P(+) exhibited characteristic white-spot lesions. The remineralization and the demineralization inhibition of the lesions increased considerably from N

    remineralization including lamination and/or disappearance of the body of the lesion. The different results of all 4 groups were statistically highly significant (p < 0.01) with both tests. Conclusion Based on these results the novel Denttabs® formulation represents a highly effective oral hygiene product and the remineralization is correlated to the fluoride content. PMID:19799785

  4. Role of saliva in caries models.

    PubMed

    Edgar, W M; Higham, S M

    1995-11-01

    The crucial role played by the actions of saliva in controlling the equilibrium between de- and remineralization in a cariogenic environment is demonstrated by the effects on caries incidence of salivary dysfunction and by the distribution of sites of caries predilection to those were salivary effects are restricted. However, of the several properties of saliva which may confer protective effects, it is not certain which are most important. A distinction can be made between static protective effects, which act continuously, and dynamic effects, which act during the time-course of the Stephan curve. Evidence implicates salivary buffering and sugar clearance as important dynamic effects of saliva to prevent demineralization; of these, the buffering of plaque acids may predominate. Enhanced remineralization of white spot lesions may also be regarded as dynamic protective effects of saliva. Fluoride in saliva (from dentifrices, ingesta, etc.) may promote remineralization and (especially fluoride in plaque) inhibit demineralization. The design of experiments using caries models must take into account the static and dynamic effects of saliva. Some models admit a full expression of these effects, while others may exclude them, restricting the range of investigations possible. The possibility is raised that protective effects of saliva and therapeutic agents may act cooperatively. PMID:8615945

  5. Combining casein phosphopeptide-amorphous calcium phosphate with fluoride: synergistic remineralization potential of artificially demineralized enamel or not?

    NASA Astrophysics Data System (ADS)

    Elsayad, Iman; Sakr, Amal; Badr, Yahia

    2009-07-01

    Recaldent is a product of casein phosphopeptide-amorphous calcium phosphate (CPP-ACP). The remineralizing potential of CPP-ACP per se, or when combined with 0.22% Fl gel on artificially demineralized enamel using laser florescence, is investigated. Mesial surfaces of 15 sound human molars are tested using a He-Cd laser beam at 441.5 nm with 18-mW power as an excitation source on a suitable setup based on a Spex 750-M monochromator provided with a photomultiplier tube (PMT) for detection of collected autofluorescence from sound enamel. Mesial surfaces are subjected to demineralization for ten days. The spectra from demineralized enamel are measured. Teeth are divided into three groups according to the remineralizing regimen: group 1 Recaldent per se, group 2 Recaldent combined with fluoride gel and ACP, and group 3 artificial saliva as a positive control. After following these protocols for three weeks, the spectra from the remineralized enamel are measured. The spectra of enamel autofluorescence are recorded and normalized to peak intensity at about 540 nm to compare spectra from sound, demineralized, and remineralized enamel surfaces. A slight red shift occurred in spectra from demineralized enamel, while a blue shift may occur in remineralized enamel. Group 2 shows the highest remineralizing potential. Combining fluoride and ACP with CPP-ACP can give a synergistic effect on enamel remineralization.

  6. Nanotribological and Nanomechanical Properties Changes of Tooth After Bleaching and Remineralization in Wet Environment

    NASA Astrophysics Data System (ADS)

    Yu, Dandan; Gao, Shanshan; Min, Jie; Zhang, Qianqian; Gao, Shuai; Yu, Haiyang

    2015-12-01

    Teeth bleaching cases had increased with people's desire for oral aesthetic; however, bleached teeth would still undertake chewing actions and remineralizing process in saliva. Nanotribological and nanomechanical properties are proper displays for dental performance of bleached teeth. The purpose of the research was to reveal the effect of bleaching and remineralization on the nanotribological and nanomechanical properties of teeth in wet environment. The specimens were divided into four groups according to the bleaching products used: 12 % hydrogen peroxide (HP) (12HP group); 15 % carbamide peroxide (CP) (15CP group); 35 % CP (35CP group); and artificial saliva (control group). The nanotribological and nanomechanical property changes of tooth enamel after bleaching and remineralization were evaluated respectively by nanoscratch and nanoindentation tests in wet environment, imitating the wet oral environment. The morphology changes were evaluated by statistical parametric mapping (SPM) and scanning electron microscopy (SEM). After bleaching, 12HP group and 15CP group showed increased scratch depth with more pile ups on the scratch edges, decreased nanohardness, and corroded surface appearance. While the 35CP group showed an increase in nanoscratch depth, no change in nanohardness and surface appearance was observed. The control group showed no change in these measurements. After remineralization, the three bleaching groups showed decreased nanoscratch depth and no change of nanohardness compared with the bleached teeth. And the control group showed no changes in nanotribological and nanomechanical properties. The nanotribological and nanomechanical properties of the 12HP group and 15CP group were affected by bleaching, but the nanotribological properties recovered partly and the nanomechanical properties got no change after 1 week of remineralization. As for the 35CP group, the nanotribological properties were influenced and the nanomechanical properties were not

  7. Observation and Modeling of Atmospheric Peroxyformic Acid

    NASA Astrophysics Data System (ADS)

    Chen, Z.; Liang, H.; Huang, D.; Huang, L.; Wu, Q.; Wu, H.

    2015-12-01

    The existence and importance of peroxyformic acid (PFA) in the atmosphere has been under controversy. We present here, for the first time, the observation data for PFA from four field measurements carried out in China. These data provided powerful evidence that PFA can stay in the atmosphere, typically in dozens of pptv level. The relationship between PFA and other detected peroxides was examined. The results showed that PFA had a strong positive correlation with its homolog, peroxyacetic acid, due to their similar sources and sinks. Through an evaluation of PFA production and removal rates, we proposed that the reactions between peroxyformyl radical (HC(O)O2) and formaldehyde or the hydroperoxyl radical (HO2) were likely to be the major source and degradation into formic acid (FA) was likely to be the major sink for PFA. Based on a box model evaluation, we proposed that the HC(O)O2 and PFA chemistry was a major source for FA under low NOx conditions. Furthermore, it is found that the impact of the HC(O)O2 and PFA chemistry on radical cycling was dependent on the yield of HC(O)O2 radical from HC(O) + O2 reaction. When this yield exceeded 50%, the HC(O)O2 and PFA chemistry should not be neglected for calculating the radical budget. To make clear the exact importance of HC(O)O2 and PFA chemistry in the atmosphere, further kinetic, field and modeling studies are required.

  8. Organic acid modeling and model validation: Workshop summary. Final report

    SciTech Connect

    Sullivan, T.J.; Eilers, J.M.

    1992-08-14

    A workshop was held in Corvallis, Oregon on April 9--10, 1992 at the offices of E&S Environmental Chemistry, Inc. The purpose of this workshop was to initiate research efforts on the entitled ``Incorporation of an organic acid representation into MAGIC (Model of Acidification of Groundwater in Catchments) and testing of the revised model using Independent data sources.`` The workshop was attended by a team of internationally-recognized experts in the fields of surface water acid-bass chemistry, organic acids, and watershed modeling. The rationale for the proposed research is based on the recent comparison between MAGIC model hindcasts and paleolimnological inferences of historical acidification for a set of 33 statistically-selected Adirondack lakes. Agreement between diatom-inferred and MAGIC-hindcast lakewater chemistry in the earlier research had been less than satisfactory. Based on preliminary analyses, it was concluded that incorporation of a reasonable organic acid representation into the version of MAGIC used for hindcasting was the logical next step toward improving model agreement.

  9. Organic acid modeling and model validation: Workshop summary

    SciTech Connect

    Sullivan, T.J.; Eilers, J.M.

    1992-08-14

    A workshop was held in Corvallis, Oregon on April 9--10, 1992 at the offices of E S Environmental Chemistry, Inc. The purpose of this workshop was to initiate research efforts on the entitled Incorporation of an organic acid representation into MAGIC (Model of Acidification of Groundwater in Catchments) and testing of the revised model using Independent data sources.'' The workshop was attended by a team of internationally-recognized experts in the fields of surface water acid-bass chemistry, organic acids, and watershed modeling. The rationale for the proposed research is based on the recent comparison between MAGIC model hindcasts and paleolimnological inferences of historical acidification for a set of 33 statistically-selected Adirondack lakes. Agreement between diatom-inferred and MAGIC-hindcast lakewater chemistry in the earlier research had been less than satisfactory. Based on preliminary analyses, it was concluded that incorporation of a reasonable organic acid representation into the version of MAGIC used for hindcasting was the logical next step toward improving model agreement.

  10. Mathematical modeling of acid-base physiology

    PubMed Central

    Occhipinti, Rossana; Boron, Walter F.

    2015-01-01

    pH is one of the most important parameters in life, influencing virtually every biological process at the cellular, tissue, and whole-body level. Thus, for cells, it is critical to regulate intracellular pH (pHi) and, for multicellular organisms, to regulate extracellular pH (pHo). pHi regulation depends on the opposing actions of plasma-membrane transporters that tend to increase pHi, and others that tend to decrease pHi. In addition, passive fluxes of uncharged species (e.g., CO2, NH3) and charged species (e.g., HCO3− , NH4+) perturb pHi. These movements not only influence one another, but also perturb the equilibria of a multitude of intracellular and extracellular buffers. Thus, even at the level of a single cell, perturbations in acid-base reactions, diffusion, and transport are so complex that it is impossible to understand them without a quantitative model. Here we summarize some mathematical models developed to shed light onto the complex interconnected events triggered by acids-base movements. We then describe a mathematical model of a spherical cell–which to our knowledge is the first one capable of handling a multitude of buffer reaction–that our team has recently developed to simulate changes in pHi and pHo caused by movements of acid-base equivalents across the plasma membrane of a Xenopus oocyte. Finally, we extend our work to a consideration of the effects of simultaneous CO2 and HCO3− influx into a cell, and envision how future models might extend to other cell types (e.g., erythrocytes) or tissues (e.g., renal proximal-tubule epithelium) important for whole-body pH homeostasis. PMID:25617697

  11. Atomic force microscopic comparison of remineralization with casein-phosphopeptide amorphous calcium phosphate paste, acidulated phosphate fluoride gel and iron supplement in primary and permanent teeth: An in-vitro study

    PubMed Central

    Agrawal, Nikita; Shashikiran, N. D.; Singla, Shilpy; Ravi, K. S.; Kulkarni, Vinaya Kumar

    2014-01-01

    Context: Demineralization of tooth by erosion is caused by frequent contact between the tooth surface and acids present in soft drinks. Aim: The present study objective was to evaluate the remineralization potential of casein-phosphopeptide-amorphous calcium phosphate (CPP-ACP) paste, 1.23% acidulated phosphate fluoride (APF) gel and iron supplement on dental erosion by soft drinks in human primary and permanent enamel using atomic force microscopy (AFM). Materials and Methods: Specimens were made from extracted 15 primary and 15 permanent teeth which were randomly divided into three treatment groups: CPP-ACP paste, APF gel and iron supplement. AFM was used for baseline readings followed by demineralization and remineralization cycle. Results and Statistics: Almost all group of samples showed remineralization that is a reduction in surface roughness which was higher with CPP-ACP paste. Statistical analysis was performed using by one-way ANOVA and Mann-Whitney U-test with P < 0.05. Conclusions: It can be concluded that the application of CPP-ACP paste is effective on preventing dental erosion from soft drinks. PMID:24808700

  12. Imperfect hybrid layers created by an aggressive one-step self-etch adhesive in primary dentin are amendable to biomimetic remineralization in vitro

    PubMed Central

    Kim, Jongryul; Vaughn, Ryan M.; Gu, Lisha; Rockman, Roy A.; Arola, Dwayne D.; Schafer, Tara E.; Choi, Kyungkyu; Pashley, David H.; Tay, Franklin R.

    2009-01-01

    Degradation of hybrid layers created in primary dentin occurs as early as 6 months in vivo. Biomimetic remineralization utilizes “bottom-up” nanotechnology principles for interfibrillar and intrafibrillar remineralization of collagen matrices. This study examined whether imperfect hybrid layers created in primary dentin can be remineralized. Coronal dentin surfaces were prepared from extracted primary molars and bonded using Adper Prompt L-Pop and a composite. One millimeter-thick specimen slabs of the resin-dentin interface were immersed in a Portland cement-based remineralization medium that contained two biomimetic analogs to mimic the sequestration and templating functions of dentin noncollagenous proteins. Specimens were retrieved after 1–6 months. Confocal laser scanning microscopy was employed for evaluating the permeability of hybrid layers to Rhodamine B. Transmission electron microscopy was used to examine the status of remineralization within hybrid layers. Remineralization at different locations of the hybrid layers corresponded with quenching of fluorescence within similar locations of those hybrid layers. Remineralization was predominantly intrafibrillar in nature as interfibrillar spaces were filled with adhesive resin. Biomimetic remineralization of imperfect hybrid layers in primary human dentin is a potential means for preserving bond integrity. The success of the current proof-of-concept, laterally-diffusing remineralization protocol warrants development of a clinically-applicable biomimetic remineralization delivery system. PMID:19768792

  13. Model development for naphthenic acids ozonation process.

    PubMed

    Al Jibouri, Ali Kamel H; Wu, Jiangning

    2015-02-01

    Naphthenic acids (NAs) are toxic constituents of oil sands process-affected water (OSPW) which is generated during the extraction of bitumen from oil sands. NAs consist mainly of carboxylic acids which are generally biorefractory. For the treatment of OSPW, ozonation is a very beneficial method. It can significantly reduce the concentration of NAs and it can also convert NAs from biorefractory to biodegradable. In this study, a factorial design (2(4)) was used for the ozonation of OSPW to study the influences of the operating parameters (ozone concentration, oxygen/ozone flow rate, pH, and mixing) on the removal of a model NAs in a semi-batch reactor. It was found that ozone concentration had the most significant effect on the NAs concentration compared to other parameters. An empirical model was developed to correlate the concentration of NAs with ozone concentration, oxygen/ozone flow rate, and pH. In addition, a theoretical analysis was conducted to gain the insight into the relationship between the removal of NAs and the operating parameters. PMID:25189805

  14. Sugar Alcohols, Caries Incidence, and Remineralization of Caries Lesions: A Literature Review

    PubMed Central

    Mäkinen, Kauko K.

    2010-01-01

    Remineralization of minor enamel defects is a normal physiological process that is well known to clinicians and researchers in dentistry and oral biology. This process can be facilitated by various dietary and oral hygiene procedures and may also concern dentin caries lesions. Dental caries is reversible if detected and treated sufficiently early. Habitual use of xylitol, a sugar alcohol of the pentitol type, can be associated with significant reduction in caries incidence and with tooth remineralization. Other dietary polyols that can remarkably lower the incidence of caries include erythritol which is a tetritol-type alditol. Based on known molecular parameters of simple dietary alditols, it is conceivable to predict that their efficacy in caries prevention will follow the homologous series, that is, that the number of OH-groups present in the alditol molecule will determine the efficacy as follows: erythritol ≥ xylitol > sorbitol. The possible difference between erythritol and xylitol must be confirmed in future clinical trials. PMID:20339492

  15. Sugar alcohols, caries incidence, and remineralization of caries lesions: a literature review.

    PubMed

    Mäkinen, Kauko K

    2010-01-01

    Remineralization of minor enamel defects is a normal physiological process that is well known to clinicians and researchers in dentistry and oral biology. This process can be facilitated by various dietary and oral hygiene procedures and may also concern dentin caries lesions. Dental caries is reversible if detected and treated sufficiently early. Habitual use of xylitol, a sugar alcohol of the pentitol type, can be associated with significant reduction in caries incidence and with tooth remineralization. Other dietary polyols that can remarkably lower the incidence of caries include erythritol which is a tetritol-type alditol. Based on known molecular parameters of simple dietary alditols, it is conceivable to predict that their efficacy in caries prevention will follow the homologous series, that is, that the number of OH-groups present in the alditol molecule will determine the efficacy as follows: erythritol >/= xylitol > sorbitol. The possible difference between erythritol and xylitol must be confirmed in future clinical trials. PMID:20339492

  16. Surficial bioturbation and rapid benthic remineralization in the Cape Hatteras shelf/slope region. Final report

    SciTech Connect

    Robert C. Aller; Josephine Y. Aller; C. Lee; J. Kirk Cochran

    1999-03-17

    This is a final report for the DOE of grant DE-FG02-92ER61464 ''Surficial bioturbation and rapid benthic remineralization in the Cape Hatteras shelf slope region''. Over the past 6 years we have participated in a multidisciplinary field study called the Ocean margins Program (OMP) to examine the importance of continental margins in the global carbon cycle. Specifically, we have focused on the southern portion of the Mid-Atlantic Bight between Cape Hatteras and Chesapeake Bay where a large flux of freshwater and organic carbon enters the North Atlantic Ocean. Additionally, during the first stage of this project, we developed the use of CM-a distributions in sediments as a quantitative indicator of benthic C flux and remineralization rates. The primary objective of our research group has been to understand mechanisms and quantify biogeochemical processes in the seabed that affect cycling, flux, and storage of carbon on the ocean margin of the Mid-Atlantic Bight.

  17. Triclosan-loaded poly(amido amine) dendrimer for simultaneous treatment and remineralization of human dentine.

    PubMed

    Zhou, Yan; Yang, Jiaojiao; Lin, Zaifu; Li, Jiyao; Liang, Kunneng; Yuan, He; Li, Sheyu; Li, Jianshu

    2014-03-01

    In order to treat dental caries of damaged dentine, triclosan-loaded carboxyl-terminated poly(amido amine) dendrimer (PAMAM-COOH) is prepared and characterized. While being incubated in artificial saliva, triclosan-loaded PAMAM-COOH formulation can induce in situ remineralization of hydroxyapatite (HA) on etched dentine, and the regenerated HA has a similar crystal structure with natural dentine. It can also release the encapsulated triclosan for a long period. The interesting drug release profiles are controlled by both dendrimer encapsulation capability and the mineralization degree, which are ideal to obtain multifunctional properties of long-term release of anti-bacterial drug for local treatment during the remineralization process. The triclosan-loaded G4-COOH provides a general strategy to cure dental caries and repair damaged dentine at the same time, which forms a potential restorative material for dental repair. PMID:24362062

  18. [Effect of sucrose-containing gum and fluoridated dentifrice on in situ remineralization of artificial caries].

    PubMed

    de Freitas, R R; de Oliveira, J A; Taga, E M; Buzalaf, M A

    2001-01-01

    The aim of this study was to evaluate the remineralization of incipient carious lesions in bovine enamel in situ. Artificial carious lesions were produced and fixed in removable lower appliances in the region of the lingual surfaces of first molars, in six volunteers with ages between 18 and 22 years, who were subjected to 3 distinct experimental periods of 1 week each. In the first period (control group), patients brushed their teeth with a non-fluoridated dentifrice 4 times a day (after meals), and, in the second period (group I), patients used a dentifrice containing 1,500 ppm of fluorine (in the form of MFP). In the third period (group II) volunteers brushed their teeth with non-fluoridated dentifrice and used chewing gum containing 60% of sucrose during 20 minutes, 4 times a day (after meals). Before and after each treatment, the specimens underwent Vicker's hardness test (200 g of load), and the remineralization percentage (alpha) was calculated. The control group showed 2.78% of demineralization, and groups I and II showed 3.36 and 5.21% of remineralization, respectively. Statistical analysis (with Kruskal-Wallis and Miller's tests) showed significant difference (p < 0.05) between the control and experimental groups (I and II). Group II showed greater alpha than group I, but this difference was not significant. These results suggest that the use of sucrose-containing chewing gum and fluoridated dentifrice has a considerable effect on the remineralization of incipient carious lesions and may be a valuable alternative for their prevention. PMID:11705205

  19. ROCKY MOUNTAIN ACID DEPOSITION MODEL ASSESSMENT: EVALUATION OF MESOSCALE ACID DEPOSITION MODELS FOR USE IN COMPLEX TERRAIN

    EPA Science Inventory

    The report includes an evaluation of candidate meteorological models and acid deposition models. The hybrid acid deposition/air quality modeling system for the Rocky Mountains makes use of a mesoscale meteorological model, which includes a new diagnostic wind model, as a driver f...

  20. Remineralization of demineralized bone matrix (DBM) via alternating solution immersion (ASI).

    PubMed

    Soicher, Matthew A; Christiansen, Blaine A; Stover, Susan M; Leach, J Kent; Fyhrie, David P

    2013-10-01

    In order to achieve successful clinical outcomes, biomaterials used for bone grafts must possess a number of traits including biocompatibility and osteoconductivity. These materials must also demonstrate appropriate mechanical stability to withstand handling as well as support potentially significant stresses at the implant site. Synthetic and natural polymer scaffolds used for bone tissue engineering (BTE) often lack necessary mechanical properties. Our goal was to internally mineralize natural collagenous matrix, thereby increasing mechanical properties of the material to useful levels. Published methods for intrafibrillar collagen mineralization were applied to clinically relevant-sized constructs but did not successfully deposit mineral in the interior of the constructs. To address this limitation, we developed a new technique for the remineralization of demineralized bone matrix (DBM) based on alternating solution immersion, or ASI. Mineral was removed from equine bone specimens, leaving behind a demineralized bone matrix (DBM). This matrix provides a framework for the nucleation and growth of a replacement mineral phase. Plain film radiography and microcomputed tomography (microCT) indicated accumulation of mineral within the DBM, and mechanical testing (3 point bending and compression) revealed a significant increase in stiffness between the DBM and the remineralized bone matrix (RBM). We believe this remineralization process will be useful in the preparation of stiff and strong allografts for clinical application. PMID:23759125

  1. Remineralizing potential, antiplaque and antigingivitis effects of xylitol and sorbitol sweetened chewing gum.

    PubMed

    Steinberg, L M; Odusola, F; Mandel, I D

    1992-01-01

    The objective of this study was to investigate the effects of xylitol and sorbitol sweetened chewing gums on plaque accumulation, gingival inflammation and remineralizing potential of plaque following six weeks of use. Twenty-eight consenting individuals were randomly assigned to each of three phases (six weeks in duration) consisting of chewing xylitol gum, chewing sorbitol gum and a non-chewing phase. Subjects chewed one stick after every meal and at two other times for a total of five sticks per day. At the completion of each treatment phase, plaque and gingival indexes were performed and plaque was later collected. Calcium concentration in plaque was determined by atomic absorption spectophotometry. Reductions in plaque indexes were significant for both xylitol gum (p < 0.001) and sorbitol gum (p < 0.05) when compared to the no chewing period. The gingival indexes reflected a decrement in gingival inflammation with both xylitol and sorbitol, though only sorbitol values were statistically significant (p < 0.05). Chewing xylitol and sorbitol gums reduced plaque accumulation and gingival inflammation. In addition, both gums enhanced the remineralization potential of plaque. Xylitol gum showed a superior effect with respect to remineralization potential and plaque reduction. Sorbitol gum had a superior effect on gingival health but not significantly so. PMID:1291185

  2. Impulsive mathematical modeling of ascorbic acid metabolism in healthy subjects.

    PubMed

    Bachar, Mostafa; Raimann, Jochen G; Kotanko, Peter

    2016-03-01

    In this work, we develop an impulsive mathematical model of Vitamin C (ascorbic acid) metabolism in healthy subjects for daily intake over a long period of time. The model includes the dynamics of ascorbic acid plasma concentration, the ascorbic acid absorption in the intestines and a novel approach to quantify the glomerular excretion of ascorbic acid. We investigate qualitative and quantitative dynamics. We show the existence and uniqueness of the global asymptotic stability of the periodic solution. We also perform a numerical simulation for the entire time period based on published data reporting parameters reflecting ascorbic acid metabolism at different oral doses of ascorbic acid. PMID:26724712

  3. Modeling the continuous lactic acid production process from wheat flour.

    PubMed

    Gonzalez, Karen; Tebbani, Sihem; Lopes, Filipa; Thorigné, Aurore; Givry, Sébastien; Dumur, Didier; Pareau, Dominique

    2016-01-01

    A kinetic model of the simultaneous saccharification, protein hydrolysis, and fermentation (SSPHF) process for lactic acid production from wheat flour has been developed. The model describes the bacterial growth, substrate consumption, lactic acid production, and maltose hydrolysis. The model was fitted and validated with data from SSPHF experiments obtained under different dilution rates. The results of the model are in good agreement with the experimental data. Steady state concentrations of biomass, lactic acid, glucose, and maltose as function of the dilution rate were predicted by the model. This steady state analysis is further useful to determine the operating conditions that maximize lactic acid productivity. PMID:26399412

  4. Does ozone enhance the remineralizing potential of nanohydroxyapatite on artificially demineralized enamel? A laser induced fluorescence study

    NASA Astrophysics Data System (ADS)

    Srinivasan, Samuelraj; Prabhu, Vijendra; Chandra, Subhash; Koshy, Shalini; Acharya, Shashidhar; Mahato, Krishna K.

    2014-02-01

    The present era of minimal invasive dentistry emphasizes the early detection and remineralization of initial enamel caries. Ozone has been shown to reverse the initial demineralization before the integrity of the enamel surface is lost. Nano-hydroxyapatite is a proven remineralizing agent for early enamel caries. In the present study, the effect of ozone in enhancing the remineralizing potential of nano-hydroxyapatite on artificially demineralized enamel was investigated using laser induced fluorescence. Thirty five sound human premolars were collected from healthy subjects undergoing orthodontic treatment. Fluorescence was recorded by exciting the mesial surfaces using 325 nm He-Cd laser with 2 mW power. Tooth specimens were subjected to demineralization to create initial enamel caries. Following which the specimens were divided into three groups, i.e ozone (ozonated water for 2 min), without ozone and artificial saliva. Remineralization regimen was followed for 3 weeks. The fluorescence spectra of the specimens were recorded from all the three experimental groups at baseline, after demineralization and remineralization. The average spectrum for each experimental group was used for statistical analysis. Fluorescence intensities of Ozone treated specimens following remineralization were higher than that of artificial saliva, and this difference was found to be statistically significant (P<0.0001). In a nutshell, ozone enhanced the remineralizing potential of nanohydroxyapatite, and laser induced fluorescence was found to be effective in assessing the surface mineral changes in enamel. Ozone can be considered an effective agent in reversing the initial enamel caries there by preventing the tooth from entering into the repetitive restorative cycle.

  5. Biomimetic remineralization as a progressive dehydration mechanism of collagen matrices – implications in the aging of resin-dentin bonds

    PubMed Central

    Kim, Young Kyung; Mai, Sui; Mazzoni, Annalisa; Liu, Yan; Tezvergil-Mutluay, Arzu; Takahashi, Kei; Zhang, Kai; Pashley, David H.; Tay, Franklin R.

    2010-01-01

    Biomineralization is a dehydration process in which water from the intrafibrillar compartments of collagen fibrils are progressively replaced by apatites. As water is an important element that precipitates the lack of durability of resin-dentin bonds, this study examined the use of a biomimetic remineralization strategy as a progressive dehydration mechanism for preserving joint integrity and maintaining adhesive strength after aging. Human dentin surfaces were bonded with dentin adhesives, restored with resin composites and sectioned into sticks containing the adhesive joint. Experimental specimens were aged in a biomimetic analog-containing remineralizing medium and control specimens in simulated body fluid for up to 12 months. Specimens retrieved from the designated periods were examined by transmission electron microscopy for manifestation of water-rich regions using a silver tracer and for collagen degradation within the adhesive joints. Tensile testing was performed to determine the potential loss of bond integrity after aging. Control specimens exhibited severe collagen degradation within the adhesive joint after aging. Remineralized specimens exhibited progressive dehydration as manifested by silver tracer reduction and partial remineralization of water-filled micro-channels within the adhesive joint, as well as intrafibrillar remineralization of collagen fibrils that were demineralized initially as part of the bonding procedure. Biomimetic remineralization as a progressive dehydration mechanism of water-rich, resin-sparse collagen matrices enables those adhesive joints to resist degradation over the 12-month aging period, as verified by the conservation of their tensile bond strengths. The ability of the proof-of-concept biomimetic remineralization strategy to prevent bond degradation warrants further development of clinically-relevant delivery systems. PMID:20304110

  6. Variations in the elemental ratio of organic matter in the central Baltic Sea: Part I-Linking primary production to remineralization

    NASA Astrophysics Data System (ADS)

    Kreus, Markus; Schartau, Markus; Engel, Anja; Nausch, Monika; Voss, Maren

    2015-06-01

    For most marine ecosystems the growth of diazotrophic cyanobacteria and the associated amount of nitrogen fixation are regulated by the availability of phosphorus. The intensity of summer blooms of nitrogen (N2) fixing algae in the Baltic Sea is assumed to be determinable from a surplus of dissolved inorganic phosphorus (DIP) that remains after the spring bloom has ended. But this surplus DIP concentration is observed to continuously decrease at times when no appreciable nitrogen fixation is measured. This peculiarity is currently discussed and has afforded different model interpretations for the Baltic Sea. In our study we propose a dynamical model solution that explains these observations with variations of the elemental carbon-to-nitrogen-to-phosphorus (C:N:P) ratio during distinct periods of organic matter production and remineralization. The biogeochemical model resolves seasonal C, N and P fluxes with depth at the Baltic Sea monitoring site BY15, based on three assumptions: (1) DIP is utilized by algae though not needed for immediate growth, (2) the uptake of dissolved inorganic nitrogen (DIN) is hampered when the algae's phosphorus (P) quota is low, and (3) carbon assimilation continues at times of nutrient depletion. Model results describe observed temporal variations of DIN, DIP and chlorophyll-a concentrations along with partial pressure of carbon dioxide (pCO2). In contrast to other model studies, our solution does not require N2 fixation to occur shortly after the spring bloom to explain DIP drawdown and pCO2 levels. Model estimates of annual N2 fixation are 297 ± 24 mmol Nm-2a-1. Estimates of total production are 14200 ± 700 mmol Cm-2a-1, 1400 ± 70 mmol Nm-2a-1, and 114 ± 5 mmol Pm-2a-1 for the upper 50 m. The models C, N and P fluxes disclose preferential remineralization of P and of organic N that was introduced via N2 fixation. Our results are in support of the idea that P uptake by phytoplankton during the spring bloom contributes to the

  7. EMISSION INVENTORY APPLICATIONS TO REGIONAL ACID DEPOSITION MODELING

    EPA Science Inventory

    A comprehensive Regional Acid Deposition Model (RADM) is being developed and a simpler fast-turn-around 'engineering' model(s) (EM) is being designed by the National Center for Atmospheric Research as part of the National Acid Precipitation Assessment Program (NAPAP). This paper ...

  8. A preliminary study of enamel remineralization by dentifrices based on Recalden (CPP-ACP) and Novamin (calcium-sodium-phosphosilicate).

    PubMed

    Gjorgievska, Elizabeta S; Nicholson, John W

    2010-01-01

    The purpose of this study was to investigate the enamel remineralization potential of two toothpastes, one of which was based on Recaldent (CPP- ACP) and the other on NovaMin (Calcium-sodium-phosphosilicate). Human permanent molar teeth were subjected to three consecutive demineralization cycles. These cycles were followed by remineralization of the experimental groups by toothpastes containing Recalden and NovaMin respectively. The samples were analyzed by Scanning Electron Microscope, (SEM) and energy-dispersive X-ray spectroscopy analysis (EDX). Extensive demineralization was noted in the control group (without remineralization) while the groups treated with the dentifices demonstrated various degrees of remineralization, as shown by formation of different types of deposits on the enamel surface. The EDX analysis showed increased amounts of Ca, P Si and Zn in the enamel of the experimental groups, compared to the control one. Toothpastes containing Recalden and especially NovaMin have the potential to remineralize enamel, a property which might be important in finding a substitute to pit and fissure sealing. PMID:21638965

  9. A mechanistic model of wormhole growth in carbonate matrix acidizing and acid fracturing

    SciTech Connect

    Hung, K.M.; Hill, A.D.; Sepehrnoorl, K.

    1989-01-01

    A mathematical model that describes the growth and competition of wormholes during ann acidizing treatment in a carbonate formation was developed. The model is initialized with the distribution of largest pores. Wormhole characteristics (size, length, and distribution) were found too be controlled by acid-injection, diffusion, and fluid-loss rates.

  10. Animal models of human amino acid responses.

    PubMed

    Baker, David H

    2004-06-01

    The principal differences between experimental animals and humans with regard to amino acid responses are 1) growing animals partition most of their amino acid intake to protein accretion, whereas growing children partition most of their intake to maintenance; 2) invasive assessment procedures are common in animals but very limited in humans; and 3) humans can describe how they feel in response to amino acid levels or balances, whereas animals cannot. New (pharmacologic) uses of amino acids have been and are being discovered (e.g., cysteine, arginine, leucine, glutamine), and this makes it imperative that tolerance limits be established. Work with pigs suggests that excessive intake of methionine and tryptophan present the biggest problems, whereas excessive intake of threonine, glutamate, and the branched-chain amino acids seems to be well tolerated. PMID:15173445

  11. Organic matter remineralization predominates phosphorus cycling in the mid-Bay sediments in the Chesapeake Bay.

    PubMed

    Joshi, Sunendra R; Kukkadapu, Ravi K; Burdige, David J; Bowden, Mark E; Sparks, Donald L; Jaisi, Deb P

    2015-05-19

    Chesapeake Bay, the largest and most productive estuary in the U.S., suffers from varying degrees of water quality issues fueled by both point and nonpoint nutrient sources. Restoration of the Bay is complicated by the multitude of nutrient sources, their variable inputs, and complex interaction between imported and regenerated nutrients. These complexities not only restrict formulation of effective restoration plans but also open up debates on accountability issues with nutrient loading. A detailed understanding of sediment phosphorus (P) dynamics provides information useful in identifying the exchange of dissolved constituents across the sediment-water interface as well as helps to better constrain the mechanisms and processes controlling the coupling between sediments and the overlying waters. Here we used phosphate oxygen isotope ratios (δ(18)O(P)) in concert with sediment chemistry, X-ray diffraction, and Mössbauer spectroscopy on sediments retrieved from an organic rich, sulfidic site in the mesohaline portion of the mid-Bay to identify sources and pathway of sedimentary P cycling and to infer potential feedbacks on bottom water hypoxia and surface water eutrophication. Authigenic phosphate isotope data suggest that the regeneration of inorganic P from organic matter degradation (remineralization) is the predominant, if not sole, pathway for authigenic P precipitation in the mid-Bay sediments. This indicates that the excess inorganic P generated by remineralization should have overwhelmed any pore water and/or bottom water because only a fraction of this precipitates as authigenic P. This is the first research that identifies the predominance of remineralization pathway and recycling of P within the Chesapeake Bay. Therefore, these results have significant implications on the current understanding of sediment P cycling and P exchange across the sediment-water interface in the Bay, particularly in terms of the sources and pathways of P that sustain hypoxia

  12. Evaluation of the remineralization capacity of CPP-ACP containing fluoride varnish by different quantitative methods

    PubMed Central

    SAVAS, Selcuk; KAVRÌK, Fevzi; KUCUKYÌLMAZ, Ebru

    2016-01-01

    ABSTRACT Objective The aim of this study was to evaluate the efficacy of CPP-ACP containing fluoride varnish for remineralizing white spot lesions (WSLs) with four different quantitative methods. Material and Methods Four windows (3x3 mm) were created on the enamel surfaces of bovine incisor teeth. A control window was covered with nail varnish, and WSLs were created on the other windows (after demineralization, first week and fourth week) in acidified gel system. The test material (MI Varnish) was applied on the demineralized areas, and the treated enamel samples were stored in artificial saliva. At the fourth week, the enamel surfaces were tested by surface microhardness (SMH), quantitative light-induced fluorescence-digital (QLF-D), energy-dispersive spectroscopy (EDS) and laser fluorescence (LF pen). The data were statistically analyzed (α=0.05). Results While the LF pen measurements showed significant differences at baseline, after demineralization, and after the one-week remineralization period (p<0.05), the difference between the 1- and 4-week was not significant (p>0.05). With regards to the SMH and QLF-D analyses, statistically significant differences were found among all the phases (p<0.05). After the 1- and 4-week treatment periods, the calcium (Ca) and phosphate (P) concentrations and Ca/P ratio were higher compared to those of the demineralization surfaces (p<0.05). Conclusion CPP-ACP containing fluoride varnish provides remineralization of WSLs after a single application and seems suitable for clinical use. PMID:27383699

  13. Comparison of Various Concentrations of Tricalcium Phosphate Nanoparticles on Mechanical Properties and Remineralization of Fissure Sealants

    PubMed Central

    Tavassoli-Hojjati, Sara; Atai, Mohammad; Haghgoo, Roza; Rahimian-Imam, Sara; Kameli, Somayeh; Ahmaian-Babaki, Fatemeh; Hamzeh, Faezeh; Ahmadyar, Maryam

    2014-01-01

    Objective: The aim of this study was to investigate the mechanical properties (flexural strength, micro-shear bond strength) and remineralizing potential of fissure sealants by adding various concentrations of β-tricalcium phosphate nanoparticles. Materials and Methods: This in-vitro study consisted of five experimental groups containing prepared nano-fisssure sealants (1–5 wt.% β-TCP nanoparticles) and two control groups containing a prepared and a commercial fissure sealant. Flexural/micro-shear bond strength values were measured using Zwick test machine. Cavities on sixty healthy premolar teeth were filled with the fissure sealants containing 0–5 wt.% of nano β-TCP. The samples were assessed for remineralization under scanning electron microscopy (SEM) and EDAX. Kolmogorov-Smirnov test, One-way ANOVA and Tukey’s Post Hoc analysis/HSD were used to analyze the data. Results: There was no significant difference between the flexural strengths/elastic modulus of the 0–5 wt.% nano β-TCP groups (p>0.05). The average flexural strength/elastic modulus of the prepared fissure sealant group (0%) was significantly higher than the commercial fissure sealant group (Clinpro) (p<0.05). There was no significant difference between micro-shear bond strengths of the experimental groups (1–5 wt.%), and between the commercial and the prepared (0%) fissure sealant groups (p>0.05). Examining the samples under SEM showed a significant increase in thickness of the intermediate layer with increasing concentrations of β-TCP nanoparticles (p<0.05). Conclusion: Addition of 1–5 wt.% β-TCP nanoparticles to the fissure sealants significantly increased the remineralization potential without affecting the mechanical properties. PMID:25584048

  14. Organic Matter Remineralization Predominates Phosphorus Cycling in the Mid-Bay Sediments in the Chesapeake Bay

    SciTech Connect

    Sunendra, Joshi R.; Kukkadapu, Ravi K.; Burdige, David J.; Bowden, Mark E.; Sparks, Donald L.; Jaisi, Deb P.

    2015-05-19

    The Chesapeake Bay, the largest and most productive estuary in the US, suffers from varying degrees of water quality issues fueled by both point and non–point source nutrient sources. Restoration of the bay is complicated by the multitude of nutrient sources, their variable inputs and hydrological conditions, and complex interacting factors including climate forcing. These complexities not only restrict formulation of effective restoration plans but also open up debates on accountability issues with nutrient loading. A detailed understanding of sediment phosphorus (P) dynamics enables one to identify the exchange of dissolved constituents across the sediment- water interface and aid to better constrain mechanisms and processes controlling the coupling between the sediments and the overlying waters. Here we used phosphate oxygen isotope ratios (δ18Op) in concert with sediment chemistry, XRD, and Mössbauer spectroscopy on the sediment retrieved from an organic rich, sulfidic site in the meso-haline portion of the mid-bay to identify sources and pathway of sedimentary P cycling and to infer potential feedback effect on bottom water hypoxia and surface water eutrophication. Isotope data indicate that the regeneration of inorganic P from organic matter degradation (remineralization) is the predominant, if not sole, pathway for authigenic P precipitation in the mid-bay sediments. We interpret that the excess inorganic P generated by remineralization should have overwhelmed any bottom-water and/or pore-water P derived from other sources or biogeochemical processes and exceeded saturation with respect to authigenic P precipitation. It is the first research that identifies the predominance of remineralization pathway against remobilization (coupled Fe-P cycling) pathway in the Chesapeake Bay. Therefore, these results are expected to have significant implications for the current understanding of P cycling and benthic-pelagic coupling in the bay, particularly on the

  15. Effect of dentifrices on their remineralizing potential in artificial carious lesions: An in situ study

    PubMed Central

    Damle, Satyawan Gangaramji; Bector, Aditi; Damle, Dhanashree; Kaur, Simranjeet

    2016-01-01

    Background: The eventual sequel of dental caries is determined by the dynamic equilibrium between pathological factors which lead to demineralization and protective elements, which in turn leads to remineralization. Remineralization is the natural process for noncavitated demineralized lesions and relies on calcium and phosphate ions assisted by fluoride to rebuild a new surface on existing crystal remnants in subsurface lesions remaining after demineralization. Hence, the present study was designed to evaluate the efficacy of fluoride dentifrices in remineralizing artificial caries-like lesions in situ. Materials and Methods: A double-blind, randomized study with an initial washout period of 7 days was carried out for 3 weeks. Twenty volunteers were enrolled, who wore the intraoral cariogenicity test appliance having enamel slabs incorporated into them, for 3 weeks. 10 participants were instructed to use Group A dentifrice (fluoride) and the other 10 Group B dentifrice (nonfluoride) for brushing their teeth. The enamel slabs were analyzed by surface microhardness testing and scanning electron microscopy (SEM) at 3 intervals. Results: No significant differences was seen in the microhardness values recorded for Group A and Group B at baseline and after demineralization (P > 0.05); however Group B exhibited lesser microhardness compared to Group A, after intra-oral exposure (P < 0.05). In the SEM analysis, the Group A enamel surfaces had more regular and longer crystallites to those of the Group B. Conclusion: Fluoride dentifrices avert the decrease in enamel hardness and loss of minerals from the enamel surface to a large extent as compared to the nonfluoride dentifrices. PMID:26962320

  16. Effects of Treatment with Various Remineralizing Agents on the Microhardness of Demineralized Enamel Surface

    PubMed Central

    Salehzadeh Esfahani, Kiana; Mazaheri, Romina; Pishevar, Leila

    2015-01-01

    Background and aims. Remineralization of incipient caries is one of the goals in dental health care. The present study aimed at comparing the effects of casein phosphopeptide-amorphous calcium phosphate complex (CPP-ACP), Remin Pro®, and 5% sodium fluoride varnish on remineralization of enamel lesions. Materials and methods. In this in vitro study, 60 enamel samples were randomly allocated to six groups of 10. After four days of immersion in demineralizing solution, microhardness of all samples was measured. Afterward, groups 1-3 underwent one-time treatment with fluoride varnish, CPP-ACP, and Remin Pro®, respectively. Microhardness of groups 4-6 was measured not only after one-month treatment with the above-mentioned materials (for eight hours a day), but also after re-exposing to the demineralizing solution. The results were analyzed by one-way analysis of variance (ANOVA), repeated measures ANOVA, and Fisher’s least significant difference (LSD) test. Results. None of the regimens could increase microhardness in groups 1-3. However, one-month treatment regimens in groups 4-6 caused a significant increase in microhardness. The greatest microhardness was detected in the group treated with CPP-ACP (P = 0.001). In addition, although microhardness reduced following re-demineralization in all three groups, the mean reduction was minimum in the CPP-ACP-treated group (P < 0.001). Conclusion. While long-term repeated application of all compounds improved microhardness, the remineralization potential of CPP-ACP was significantly higher than that of Remin Pro® and sodium fluoride varnish. PMID:26889361

  17. Revised reference model for nitric acid

    NASA Technical Reports Server (NTRS)

    Gille, J. C.; Bailey, P. L.; Craig, C. A.

    1989-01-01

    A nearly global set of data on the nitric acid distribution was obtained for seven months by the Limb Infrared Monitor of the Stratosphere (LIMS) experiment on the Nimbus 7 spacecraft. The evaluation of the accuracy, precision, and resolution of these data is described, and a description of the major features of the nitric acid distributions is presented. The zonal mean for nitric acid is distributed in a stratospheric layer that peaks near 30 mb, with the largest mixing ratios occurring in polar regions, especially in winter.

  18. Revised reference model for nitric acid

    NASA Technical Reports Server (NTRS)

    Gille, J. C.; Bailey, P. L.; Craig, C. A.

    1993-01-01

    A nearly global set of data on the nitric acid distribution was obtained for seven months by the Limb Infrared Monitor of the Stratosphere (LIMS) experiment on the Nimbus 7 spacecraft. The evaluation of the accuracy, precision, and resolution of these data is described, and a description of the major features of the nitric acid distributions is presented. The zonal mean for nitric acid is distributed in a stratospheric layer that peaks near 30 mb, with the largest mixing ratios occurring in polar regions, especially in winter.

  19. Revised reference model for nitric acid

    NASA Astrophysics Data System (ADS)

    Gille, J. C.; Bailey, P. L.; Craig, C. A.

    A nearly global set of data on the nitric acid distribution was obtained for seven months by the Limb Infrared Monitor of the Stratosphere (LIMS) experiment on the Nimbus 7 spacecraft. The evaluation of the accuracy, precision and resolution of these data is described, and a description of the major features of the nitric acid distributions is presented. The zonal mean for nitric acid is distributed in a stratospheric layer that peaks near 30 mb, with the largest mixing ratios occurring in polar regions, especially in winter.

  20. Toothbrush resistance and fluoride retention of sound, etched, fluoridated, and remineralized bovine enamel.

    PubMed

    Valk, J W; Duijsters, P P; Davidson, C L

    1986-04-01

    The wear resistance of tooth enamel that had undergone eight different treatments regarding the bonding procedure has been investigated. In comparison to sound enamel, the outer 3 microns of the etched-surface enamel show a decreased wear resistance against toothbrushing in vitro. Remineralization, either direct or preceded by acidified phosphated fluoride (APF) application, did not improve the wear resistance. The prophylactic effect of the APF treatment of etched enamel is considerable and is not lost after the soft, outer surface layer has worn off. PMID:3457528

  1. Venus clouds - A dirty hydrochloric acid model.

    NASA Technical Reports Server (NTRS)

    Hapke, B.

    1972-01-01

    The spectral and polarization data for Venus are consistent with micrometer-sized aerosol cloud particles of hydrochloric acid with soluble and insoluble iron compounds, whose source could be volcanic or crustal dust. The yellow color of the clouds could be due to absorption bands in the near UV involving ferric iron and chlorine complexes. It is pointed out that the UV features could arise from variations in the concentrations of iron and hydrochloric acid in the cloud particles.

  2. Hydrocracking with new solid acid catalysts: Model compounds studies

    SciTech Connect

    Sharma, R.K.; Diehl, J.W.; Olson, E.S. )

    1990-01-01

    Two new solid acid catalysts have been prepared by supporting zinc chloride on silica gel and acid-exchanged montmorillonite. The acid properties of these catalysts were determined by Hammett indicator method which showed that highly Bronsted acidic sites were present. SEM/EDS studies indicated a uniform distribution of silicon, zinc, and chlorine in the silica gel-zinc chloride catalyst. The activities of these catalysts in the hydrocracking of bibenzyl, polybenzyl, alkylbenzenes, and other heteroatom substituted aromatics were investigated. Their results with model compounds account for the effectiveness of these solid acid catalysts for conversion of coals to lower molecular weight materials.

  3. Remineralization of Artificial Caries in Primary Teeth by Grape Seed Extract: An In Vitro Study

    PubMed Central

    Mirkarimi, Mahkameh; Eskandarion, Solmauz; Bargrizan, Majid; Delazar, Abbas; Kharazifard, Mohammad Javad

    2013-01-01

    Background and aims. Promoting remineralization is the ultimate goal of clinical prevention of caries lesion. The present in vitro study aimed to investigate the effect of grape seed extract (GSE) on artificial enamel caries in primary human teeth. Materials and methods. Seventeen human sound primary incisors were sectioned mesiodistally. The tooth slices were placed in a demineralizing solution for 96 hours at 37ºC and 50% relative humidity to create lesions. The demineralized fragments of each tooth were randomly divided into two case (immersed in GSE solution in phosphate buffer for 8 days) and control (immersed in distilled water) groups. The samples were subsequently evaluated using a scanning electron microscope and a micro-hardness tester. Data were analyzed using independent t-test. Results. The mean ± SD micro-hardness values for the case and control groups were 358.6±83.42 and 296.51± 69.41, respectively. Grape seed extract significantly increased the micro-hardness of the lesions (P=0.03). The morphology of GSE treated enamel was clearly different from that in the control group, and there were deposits of scaffolding insoluble complexes on the enamel surface. Conclusion. GSE enhanced the remineralization process of artificial enamel lesions of primary teeth, and thus, might be considered an effective natural agent in non-invasive dentistry. PMID:24578818

  4. Laser-Casein phosphopeptide effect on remineralization of early enamel lesions in primary teeth

    PubMed Central

    Najafpour, Ebrahim; Samiei, Mohammad; Erfanparast, Leila; Anoush, Somayeh; Jamali, Zahra; Pournaghi-Azar, Fatemeh; Ghertasi-Oskouei, Sina

    2015-01-01

    Background The aim of this study was to assess the effect of Nd:YAG laser irradiation following casein phosphopeptide-amorphous calcium phosphate (CPP-ACP) application on calcium and phosphate concentration and surface microhardness (SMH) of enamel surface in artificial white spot lesions of primary teeth. Material and Methods Eighty teeth with artificial white spot lesions were randomly divided into four groups: (A) distilled and deionized water, (B) Nd:YAG laser, (C) CPP-ACP crème, & (D) CPP-ACP plus laser. SMH was measured using Vickers diamond indenter in Vickers Hardness Number (VHN). Two samples of each group were analyzed using scanning electron microscope (SEM). The results were analyzed with the SPSS 17/win. Results The subjects of group D demonstrated a significant increase in the calcium and phosphate contents of enamel surface compared to those of groups A (P < 0.001, P < 0.001), B (P < 0.001, P < 0.001) and C (P = 0.024, P = 0.04), respectively. A statistically significant difference was seen for mean VHN between groups A and B (P = 0.002). SEM evaluations confirmed the results. Conclusions The combination of Nd:YAG laser and CPP-ACP crème could be recommended as an effective preventive modality for remineralizing of white spot lesions in primary teeth. Key words:CPP-ACP, enamel remineralization, microhardness, Nd:YAG, primary teeth, SEM. PMID:26155343

  5. Marine phosphate oxygen isotopes and organic matter remineralization in the oceans

    PubMed Central

    Colman, Albert S.; Blake, Ruth E.; Karl, David M.; Fogel, Marilyn L.; Turekian, Karl K.

    2005-01-01

    We show that the isotopic composition of oxygen (δ18O) in dissolved inorganic phosphate (Pi) reveals the balance between Pi transport and biological turnover rates in marine ecosystems. Our δ18Op of Pi (δ18Op) measurements herein indicate the importance of cell lysis in the regeneration of Pi in the euphotic zone. Depth profiles of the δ18Op in the Atlantic and Pacific Oceans are near a temperature-dependent isotopic equilibrium with water. Small deviations from equilibrium below the thermocline suggest that P remineralization in the deep ocean is a byproduct of microbial carbon and energy requirements. However, isotope effects associated with phosphohydrolase enzymes involved in P remineralization are quite large and could potentially lead to significant disequilibration of Pi oxygen. The observed near equilibration of deep water Pi likely calls for continued slow rates of microbial uptake and release of Pi and/or extracellular pyrophosphatase-mediated oxygen exchange between water and Pi along the deep water flow path. PMID:16141319

  6. The effect of two remineralizing agents and natural saliva on bleached enamel hardness

    PubMed Central

    Heshmat, Haleh; Ganjkar, Maryam Hoorizad; Miri, Yasaman; Fard, Mohamad Javad Kharrazi

    2016-01-01

    Background: In order to compensate the adverse consequences of bleaching agents, the use of fluoride-containing remineralizing agents has been suggested by many researchers. The aim of this study was to compare the effect of applying two remineralizing materials on bleached enamel hardness and in comparison to natural saliva. Materials and Methods: In this experimental study, 30 enamel samples of sound human permanent molars were prepared for this study. Microhardness (MH) of all specimens was measured and 35% hydrogen peroxide was applied 3 times to the specimens. After completion of the bleaching process, MH of samples was measured and then enamel specimens were divided into three groups each of 10, specimens of groups 1 and 2 were subjected to daily application of hydroxyl apatite (Remin Pro) and casein phosphopeptide amorphous calcium phosphate fluoride (CPP-ACPF) (MI Paste Plus) pastes, respectively, for 15 days. In group 3, the specimens were stored in the operators' natural saliva at room temperature in this period of time. Final MH of all groups was measured. The data were analyzed using repeated measures ANOVA (α = 0.05). Results: The hardness significantly decreased in all groups following bleaching. Application of either Remin Pro, CPP-ACPF or natural saliva increased the hardness significantly. The hardness of the three test groups after 15 days were statistically similar to each other. Conclusion: The hardness of enamel increases eventually after exposure to either MI Paste Plus, Remin Pro or natural saliva. PMID:26962316

  7. Incorporation of oxidized uranium into Fe (hydr)oxides during Fe(II) catalyzed remineralization

    SciTech Connect

    Nico, Peter S.; Stewart, Brandy D.; Fendorf, Scott

    2009-07-01

    The form of solid phase U after Fe(II) induced anaerobic remineralization of ferrihydrite in the presence of aqueous and absorbed U(VI) was investigated under both abiotic batch and biotic flow conditions. Experiments were conducted with synthetic ground waters containing 0.168 mM U(VI), 3.8 mM carbonate, and 3.0 mM Ca{sup 2+}. In spite of the high solubility of U(VI) under these conditions, appreciable removal of U(VI) from solution was observed in both the abiotic and biotic systems. The majority of the removed U was determined to be substituted as oxidized U (U(VI) or U(V)) into the octahedral position of the goethite and magnetite formed during ferrihydrite remineralization. It is estimated that between 3% and 6% of octahedral Fe(III) centers in the new Fe minerals were occupied by U(VI). This site specific substitution is distinct from the non-specific U co-precipitation processes in which uranyl compounds, e.g. uranyl hydroxide or carbonate, are entrapped with newly formed Fe oxides. The prevalence of site specific U incorporation under both abiotic and biotic conditions and the fact that the produced solids were shown to be resistant to both extraction (30 mM KHCO{sub 3}) and oxidation (air for 5 days) suggest the potential importance of sequestration in Fe oxides as a stable and immobile form of U in the environment.

  8. The effect of different fluoride application methods on the remineralization of initial carious lesions

    PubMed Central

    2016-01-01

    Objectives The purpose of this study was to assess the effect of single and combined applications of fluoride on the amount of fluoride release, and the remineralization and physical properties of enamel. Materials and Methods Each of four fluoride varnish and gel products (Fluor Protector, FP, Ivoclar Vivadent; Tooth Mousse Plus, TM, GC; 60 Second Gel, A, Germiphene; CavityShield, CS, 3M ESPE) and two fluoride solutions (2% sodium fluoride, N; 8% tin(ii) fluoride, S) were applied on bovine teeth using single and combined methods (10 per group), and then the amount of fluoride release was measured for 4 wk. The electron probe microanalysis and the Vickers microhardness measurements were conducted to assess the effect of fluoride application on the surface properties of bovine teeth. Results The amount of fluoride release was higher in combined applications than in single application (p < 0.05). Microhardness values were higher after combined applications of N with FP, TM, and CS than single application of them, and these values were also higher after combined applications of S than single application of A (p < 0.05). Ca and P values were higher in combined applications of N with TM and CS than single application of them (p < 0.05). They were also increased after combined applications of the S with A than after single application (p < 0.05). Conclusions Combined applications of fluoride could be used as a basis to design more effective methods of fluoride application to provide enhanced remineralization. PMID:27200280

  9. Pharmacokinetic Modeling of Perfluoroalkyl Acids in Rodents

    EPA Science Inventory

    Perfluorooctanoic acid (PFOA) has pharmacokinetic properties that appear consistent with a number of processes that are currently not well understood. Studies in mice exposed orally at lower doses (1 and 10 mg/kg) demonstrated blood, liver, and kidney concentration time courses ...

  10. Of mental models, assumptions and heuristics: The case of acids and acid strength

    NASA Astrophysics Data System (ADS)

    McClary, Lakeisha Michelle

    This study explored what cognitive resources (i.e., units of knowledge necessary to learn) first-semester organic chemistry students used to make decisions about acid strength and how those resources guided the prediction, explanation and justification of trends in acid strength. We were specifically interested in the identifying and characterizing the mental models, assumptions and heuristics that students relied upon to make their decisions, in most cases under time constraints. The views about acids and acid strength were investigated for twenty undergraduate students. Data sources for this study included written responses and individual interviews. The data was analyzed using a qualitative methodology to answer five research questions. Data analysis regarding these research questions was based on existing theoretical frameworks: problem representation (Chi, Feltovich & Glaser, 1981), mental models (Johnson-Laird, 1983); intuitive assumptions (Talanquer, 2006), and heuristics (Evans, 2008). These frameworks were combined to develop the framework from which our data were analyzed. Results indicated that first-semester organic chemistry students' use of cognitive resources was complex and dependent on their understanding of the behavior of acids. Expressed mental models were generated using prior knowledge and assumptions about acids and acid strength; these models were then employed to make decisions. Explicit and implicit features of the compounds in each task mediated participants' attention, which triggered the use of a very limited number of heuristics, or shortcut reasoning strategies. Many students, however, were able to apply more effortful analytic reasoning, though correct trends were predicted infrequently. Most students continued to use their mental models, assumptions and heuristics to explain a given trend in acid strength and to justify their predicted trends, but the tasks influenced a few students to shift from one model to another model. An

  11. Role of casein phosphopeptide amorphous calcium phosphate in remineralization of white spot lesions and inhibition of Streptococcus mutans?

    PubMed Central

    Vashisht, Ruchi; Indira, Rajamani; Ramachandran, S; Kumar, Anil; Srinivasan, Manali Ramakrishnan

    2013-01-01

    Introduction: To promote the remineralization by ionic exchange mechanism instead of invasive techniques many remineralizing agents can be used. Objective: To evaluate the remineralization effects of casein phosphopeptide-amorphous calcium phosphate (CPP-ACP) on white spot lesions (WSLs) and its inhibitory effect on Streptococcus mutans colonization. Materials and Methods: The study group consisted of 60 subjects exhibiting at least 1-WSL. Subjects were randomly divided into 2 groups: A test group using CPP-ACP cream (GC-Tooth Mousse, Leuven, Belgium) and a control group using only fluoride containing toothpaste for a period of 3-month. Baseline WSLs were scored using DIAGNOdent device (KaVo Germany) and the saliva samples were collected to measure S. mutans counts. After the 3-month period the WSLs were again recorded and the saliva collection was repeated. Result: DIAGNOdent measurements were increased by time (P = 0.002) in the control group and no statistically significant difference (P = 0.217) was found in the test group by the 3-month period. In both groups, the mutans counts were decreased in the 3-month experimental period. Conclusion: These clinical and laboratory results suggested that CPP-ACP containing cream had a slight remineralization effect on the WSL in the 3-month evaluation period however, longer observation is recommended to confirm whether the greater change in WSLs is maintained. PMID:23956538

  12. Remineralization effects of two pediatric dentifrices and one regular dentifrice on artificial carious lesion in primary teeth: An in vitro study

    PubMed Central

    Advani, Shweta; Sogi, Suma; Hugar, Shivayogi; Indushekar, K. R.; Kiran, K.; Hallikerimath, Seema

    2014-01-01

    Aim: The aim of the following study is to know the efficacy of remineralization of two pediatric dentifrices and one regular dentifrice on artificial carious lesions in primary teeth. Materials and Methods: A total of 21 teeth coated with nail varnish leaving a window of 1 mm were subjected to demineralization for 72 h. These 21 teeth were then sectioned into two equal parts with a diamond disc. The 42 sections obtained were then evaluated under the stereomicroscope and the demineralization values were noted. The 42 sections were divided into three groups: Group 1: Kidodent, Group 2: Cheeriogel, Group 3: Colgate Total and subjected to remineralization respectively for 7 days. The specimens were again evaluated under the stereomicroscope for the remineralisation values. Results: All the three dentifrices showed remineralization with artificial carious lesions. Colgate Total showed higher remineralization rates compared with the other two pediatric dentifrices. Kidodent showed a slightly higher remineralisation rate compared with Cheeriogel which was not significant. Conclusion/Hypothesis: The pediatric dentifrices also showed remineralization with artificial carious lesions. Hence, we conclude that, this amount of remineralization was more or less, when compared to the regular dentifrice which showed higher remineralization rates, which could lead to adverse effects, like fluorosis if not used judiciously. On basis of which we hypothetize: Pediatric dentifrices have an appropriate fluoride content, as required by the children, and also does not minimize the cariostatic effects. PMID:25254193

  13. Complexation and molecular modeling studies of europium(III)-gallic acid-amino acid complexes.

    PubMed

    Taha, Mohamed; Khan, Imran; Coutinho, João A P

    2016-04-01

    With many metal-based drugs extensively used today in the treatment of cancer, attention has focused on the development of new coordination compounds with antitumor activity with europium(III) complexes recently introduced as novel anticancer drugs. The aim of this work is to design new Eu(III) complexes with gallic acid, an antioxida'nt phenolic compound. Gallic acid was chosen because it shows anticancer activity without harming health cells. As antioxidant, it helps to protect human cells against oxidative damage that implicated in DNA damage, cancer, and accelerated cell aging. In this work, the formation of binary and ternary complexes of Eu(III) with gallic acid, primary ligand, and amino acids alanine, leucine, isoleucine, and tryptophan was studied by glass electrode potentiometry in aqueous solution containing 0.1M NaNO3 at (298.2±0.1) K. Their overall stability constants were evaluated and the concentration distributions of the complex species in solution were calculated. The protonation constants of gallic acid and amino acids were also determined at our experimental conditions and compared with those predicted by using conductor-like screening model for realistic solvation (COSMO-RS) model. The geometries of Eu(III)-gallic acid complexes were characterized by the density functional theory (DFT). The spectroscopic UV-visible and photoluminescence measurements are carried out to confirm the formation of Eu(III)-gallic acid complexes in aqueous solutions. PMID:26827296

  14. Effect of Green and White Tea Pretreatment on Remineralization of Demineralized Dentin by CPP-ACFP-An Invitro Microhardness Analysis

    PubMed Central

    Jose, Poornima; Sekar, Mahalaxmi

    2016-01-01

    Introduction Mechanical performance of dentine is of major significance for the overall function of the teeth. Remineralization of carious dentine is the ultimate goal in re-establishing the functionality of the affected tissue so as to regain and maintain the mechanical properties of dentine. Functional remineralization of the affected dentin involves stabilization of both inorganic and organic component, but Caesin Phosphopeptide Amorphous Calcium Flurophosphate (CPP-ACFP) stabilizes only inorganic content. Hence to stabilize organic content and to bring in functional remineralization the use of anticollagenolytic and antielastastic agent was considered for this study. Aim To assess and compare the remineralization of artificial carious dentin pre treated with white and green tea, before and after application of CPP-ACFP using microhardness test. Null hypothesis was that both teas did not have any effect on remineralization potential of CPP ACFP. Materials and Methods Forty specimens were subjected to artificial caries lesions and were randomly divided into 4 groups based on the application of tea extract followed by CPP-ACFP (groups A & B) and CPP-ACFP followed by tea extracts (groups C & D). All the specimens were subjected to two pH cycling regimen. The specimens were subjected to Vickers microhardness test to obtain the microhardness values. The values were statistically analysed using one-way ANOVA and multiple comparisons with Tukey’s HSD procedure. Results After the 1st and 2nd pH cycling in groups A and B, Group B showed significant increase in microhardness values (35.79± 3.12 VHN). But after the pH cycling regimen in groups C and D, microhardness values increased in 1st pH cycling (50.03± 3.64 VHN); (50.03±3.64 VHN), respectively but decreased during the 2nd pH cycling, (33.94±6.45 VHN); (33.11±6.11 VHN) respectively with the level of significance <0.05. Conclusion The results of this study rejects the hypothesis tested and showed that both the

  15. Efficacy of calcium- and fluoride-containing materials for the remineralization of primary teeth with early enamel lesion.

    PubMed

    Memarpour, Mahtab; Soltanimehr, Elham; Sattarahmady, Naghmeh

    2015-09-01

    The aim of the study was to determine the efficacy of different products containing fluoride, calcium and phosphate for enamel remineralization in eroded primary teeth. A total of 90 sound primary canine teeth were randomly divided into 5 groups of 18 teeth each: 1) control (polished enamel), 2) 5% DuraShield sodium fluoride varnish, 3) 500 ppm fluoridated toothpaste, 4) casein phosphopeptide-amorphous calcium phosphate (CPP-ACP) cream, and 5) Clinpro White varnish containing functionalized tri-calcium phosphate (fTCP). Enamel microhardness (EMH) was measured in all samples before and after demineralization and after 28 days of remineralization. Also 8 samples in groups 2 to 5 and four samples of sound and demineralized enamel were examined with atomic force microscopy (AFM). All data were analyzed with one-way ANOVA (p<0.05). Mean microhardness of demineralized enamel was significantly lower than in enamel at baseline (p<0.001). Remineralization significantly increased microharness in groups 2 to 5 compared to the control group (p<0.001). Percent EMH after remineralization with CPP-ACP was significantly higher than after fTCP (p=0.029), toothpaste (p< 0.001) or fluoride varnish (p<0.001); however, there was no significant difference between toothpaste and fluoride varnish (p=0.062). Microhardness increased more after fTCP treatment than after treatment with sodium fluoride varnish (p<0.001) or fluoridated toothpaste (p=0.045). AFM images showed that enamel roughness decreased most after treatment with fTCP, followed by CPP-ACP, toothpaste and fluoride varnish. The efficacy of CPP-ACP cream for remineralizing eroded enamel was greater than fluoride toothpaste, fluoride varnish or fTCP varnish. PMID:26179280

  16. Modeling the influence of organic acids on soil weathering

    USGS Publications Warehouse

    Lawrence, Corey R.; Harden, Jennifer W.; Maher, Kate

    2014-01-01

    Biological inputs and organic matter cycling have long been regarded as important factors in the physical and chemical development of soils. In particular, the extent to which low molecular weight organic acids, such as oxalate, influence geochemical reactions has been widely studied. Although the effects of organic acids are diverse, there is strong evidence that organic acids accelerate the dissolution of some minerals. However, the influence of organic acids at the field-scale and over the timescales of soil development has not been evaluated in detail. In this study, a reactive-transport model of soil chemical weathering and pedogenic development was used to quantify the extent to which organic acid cycling controls mineral dissolution rates and long-term patterns of chemical weathering. Specifically, oxalic acid was added to simulations of soil development to investigate a well-studied chronosequence of soils near Santa Cruz, CA. The model formulation includes organic acid input, transport, decomposition, organic-metal aqueous complexation and mineral surface complexation in various combinations. Results suggest that although organic acid reactions accelerate mineral dissolution rates near the soil surface, the net response is an overall decrease in chemical weathering. Model results demonstrate the importance of organic acid input concentrations, fluid flow, decomposition and secondary mineral precipitation rates on the evolution of mineral weathering fronts. In particular, model soil profile evolution is sensitive to kaolinite precipitation and oxalate decomposition rates. The soil profile-scale modeling presented here provides insights into the influence of organic carbon cycling on soil weathering and pedogenesis and supports the need for further field-scale measurements of the flux and speciation of reactive organic compounds.

  17. Multidecadal accumulation of anthropogenic and remineralized dissolved inorganic carbon along the Extended Ellett Line in the northeast Atlantic Ocean

    NASA Astrophysics Data System (ADS)

    Humphreys, Matthew P.; Griffiths, Alex M.; Achterberg, Eric P.; Holliday, N. Penny; Rérolle, Victoire M. C.; Menzel Barraqueta, Jan-Lukas; Couldrey, Matthew P.; Oliver, Kevin I. C.; Hartman, Susan E.; Esposito, Mario; Boyce, Adrian J.

    2016-02-01

    Marine carbonate chemistry measurements have been carried out annually since 2009 during UK research cruises along the Extended Ellett Line (EEL), a hydrographic transect in the northeast Atlantic Ocean. The EEL intersects several water masses that are key to the global thermohaline circulation, and therefore the cruises sample a region in which it is critical to monitor secular physical and biogeochemical changes. We have combined results from these EEL cruises with existing quality-controlled observational data syntheses to produce a hydrographic time series for the EEL from 1981 to 2013. This reveals multidecadal increases in dissolved inorganic carbon (DIC) throughout the water column, with a near-surface maximum rate of 1.80 ± 0.45 µmol kg-1 yr-1. Anthropogenic CO2 accumulation was assessed, using simultaneous changes in apparent oxygen utilization (AOU) and total alkalinity (TA) as proxies for the biogeochemical processes that influence DIC. The stable carbon isotope composition of DIC (δ13CDIC) was also determined and used as an independent test of our method. We calculated a volume-integrated anthropogenic CO2 accumulation rate of 2.8 ± 0.4 mg C m-3 yr-1 along the EEL, which is about double the global mean. The anthropogenic CO2 component accounts for only 31 ± 6% of the total DIC increase. The remainder is derived from increased organic matter remineralization, which we attribute to the lateral redistribution of water masses that accompanies subpolar gyre contraction. Output from a general circulation ecosystem model demonstrates that spatiotemporal heterogeneity in the observations has not significantly biased our multidecadal rate of change calculations and indicates that the EEL observations have been tracking distal changes in the surrounding North Atlantic and Nordic Seas.

  18. FLU, an amino acid substitution model for influenza proteins

    PubMed Central

    2010-01-01

    Background The amino acid substitution model is the core component of many protein analysis systems such as sequence similarity search, sequence alignment, and phylogenetic inference. Although several general amino acid substitution models have been estimated from large and diverse protein databases, they remain inappropriate for analyzing specific species, e.g., viruses. Emerging epidemics of influenza viruses raise the need for comprehensive studies of these dangerous viruses. We propose an influenza-specific amino acid substitution model to enhance the understanding of the evolution of influenza viruses. Results A maximum likelihood approach was applied to estimate an amino acid substitution model (FLU) from ~113, 000 influenza protein sequences, consisting of ~20 million residues. FLU outperforms 14 widely used models in constructing maximum likelihood phylogenetic trees for the majority of influenza protein alignments. On average, FLU gains ~42 log likelihood points with an alignment of 300 sites. Moreover, topologies of trees constructed using FLU and other models are frequently different. FLU does indeed have an impact on likelihood improvement as well as tree topologies. It was implemented in PhyML and can be downloaded from ftp://ftp.sanger.ac.uk/pub/1000genomes/lsq/FLU or included in PhyML 3.0 server at http://www.atgc-montpellier.fr/phyml/. Conclusions FLU should be useful for any influenza protein analysis system which requires an accurate description of amino acid substitutions. PMID:20384985

  19. PARAMETRIC METHODOLOGIES OF CLOUD VERTICAL TRANSPORT FOR ACID DEPOSITION MODELS

    EPA Science Inventory

    A CUmulus VENTing (CUVENT) cloud module has been developed that calculates the vertical flux of mass from the boundary layer to the cloud layer by an ensemble of nonprecipitating subgrid-scale air mass clouds. This model will be integrated into the Regional Acid Deposition Model ...

  20. Comparing models for perfluorooctanoic acid pharmacokinetics using Bayesian analysis

    EPA Science Inventory

    Selecting the appropriate pharmacokinetic (PK) model given the available data is investigated for perfluorooctanoic acid (PFOA), which has been widely analyzed with an empirical, one-compartment model. This research examined the results of experiments [Kemper R. A., DuPont Haskel...

  1. Molecular modeling of nucleic Acid structure: setup and analysis.

    PubMed

    Galindo-Murillo, Rodrigo; Bergonzo, Christina; Cheatham, Thomas E

    2014-01-01

    The last in a set of units by the same authors, this unit addresses some important remaining questions about molecular modeling of nucleic acids. The unit describes how to choose an appropriate molecular mechanics force field; how to set up and equilibrate the system for accurate simulation of a nucleic acid in an explicit solvent by molecular dynamics or Monte Carlo simulation; and how to analyze molecular dynamics trajectories. PMID:25606980

  2. Animal model of acid-reflux esophagitis: pathogenic roles of acid/pepsin, prostaglandins, and amino acids.

    PubMed

    Takeuchi, Koji; Nagahama, Kenji

    2014-01-01

    Esophagitis was induced in rats within 3 h by ligating both the pylorus and transitional region between the forestomach and glandular portion under ether anesthesia. This esophageal injury was prevented by the administration of acid suppressants and antipepsin drug and aggravated by exogenous pepsin. Damage was also aggravated by pretreatment with indomethacin and the selective COX-1 but not COX-2 inhibitor, whereas PGE2 showed a biphasic effect depending on the dose; a protection at low doses, and an aggravation at high doses, with both being mediated by EP1 receptors. Various amino acids also affected this esophagitis in different ways; L-alanine and L-glutamine had a deleterious effect, while L-arginine and glycine were highly protective, both due to yet unidentified mechanisms. It is assumed that acid/pepsin plays a major pathogenic role in this model of esophagitis; PGs derived from COX-1 are involved in mucosal defense of the esophagus; and some amino acids are protective against esophagitis. These findings also suggest a novel therapeutic approach in the treatment of esophagitis, in addition to acid suppressant therapy. The model introduced may be useful to test the protective effects of drugs on esophagitis and investigate the mucosal defense mechanism in the esophagus. PMID:24672789

  3. Remineralization of demineralized enamel by toothpastes: a scanning electron microscopy, energy dispersive X-ray analysis, and three-dimensional stereo-micrographic study.

    PubMed

    Gjorgievska, Elizabeta S; Nicholson, John W; Slipper, Ian J; Stevanovic, Marija M

    2013-06-01

    Remineralization of hard dental tissues is thought to be a tool that could close the gap between prevention and surgical procedures in clinical dentistry. The purpose of this study was to examine the remineralizing potential of different toothpaste formulations: toothpastes containing bioactive glass, hydroxyapatite, or strontium acetate with fluoride, when applied to demineralized enamel. Results obtained by scanning electron microscopy (SEM) and SEM/energy dispersive X-ray analyses proved that the hydroxyapatite and bioactive glass-containing toothpastes were highly efficient in promoting enamel remineralization by formation of deposits and a protective layer on the surface of the demineralized enamel, whereas the toothpaste containing 8% strontium acetate and 1040 ppm fluoride as NaF had little, if any, remineralization potential. In conclusion, the treatment of demineralized teeth with toothpastes containing hydroxyapatite or bioactive glass resulted in repair of the damaged tissue. PMID:23659606

  4. The kainic acid model of temporal lobe epilepsy

    PubMed Central

    Lévesque, Maxime; Avoli, Massimo

    2016-01-01

    The kainic acid model of temporal lobe epilepsy has greatly contributed to the understanding of the molecular, cellular and pharmacological mechanisms underlying epileptogenesis and ictogenesis. This model presents with neuropathological and electroencephalographic features that are seen in patients with temporal lobe epilepsy. It is also characterized by a latent period that follows the initial precipitating injury (i.e., status epilepticus) until the appearance of recurrent seizures, as observed in the human condition. Finally, the kainic acid model can be reproduced in a variety of species using either systemic, intrahippocampal or intra-amygdaloid administrations. In this review, we describe the various methodological procedures and evaluate their differences with respect to the behavioral, electroencephalographic and neuropathological correlates. In addition, we compare the kainic acid model with other animal models of temporal lobe epilepsy such as the pilocarpine and the kindling model. We conclude that the kainic acid model is a reliable tool for understanding temporal lobe epilepsy, provided that the differences existing between methodological procedures are taken into account. PMID:24184743

  5. An empirically based electrosource horizon lead-acid battery model

    SciTech Connect

    Moore, S.; Eshani, M.

    1996-09-01

    An empirically based mathematical model of a lead-acid battery for use in the Texas A and M University`s Electrically Peaking Hybrid (ELPH) computer simulation is presented. The battery model is intended to overcome intuitive difficulties with currently available models by employing direct relationships between state-of-charge, voltage, and power demand. The model input is the power demand or load. Model outputs include voltage, an instantaneous battery efficiency coefficient and a state-of-charge indicator. A time and current depend voltage hysteresis is employed to ensure correct voltage tracking inherent with the highly transient nature of a hybrid electric drivetrain.

  6. Molecular Modeling of Nucleic Acid Structure: Electrostatics and Solvation

    PubMed Central

    Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E.

    2014-01-01

    This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand the structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as means to sample conformational space for a better understanding of the relevance of a given model. From this discussion, the major limitations with modeling, in general, were highlighted. These are the difficult issues in sampling conformational space effectively—the multiple minima or conformational sampling problems—and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These are discussed in detail in this unit. PMID:18428877

  7. Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis.

    PubMed

    Durruty, Ignacio; Aguirrezábal, Luis A N; Echarte, María M

    2016-01-01

    Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ') while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809

  8. Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis

    PubMed Central

    Durruty, Ignacio; Aguirrezábal, Luis A. N.; Echarte, María M.

    2016-01-01

    Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ′) while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809

  9. Molecular modeling of nucleic Acid structure: electrostatics and solvation.

    PubMed

    Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E

    2014-01-01

    This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. PMID:25631536

  10. Modeling of matrix acidizing process under reservoir conditions

    NASA Astrophysics Data System (ADS)

    Turegeldieva, Karlygash; Assilbekov, Bakhytzhan; Zhapbasbayev, Uzak; Zolotukhin, Anatoly; Bekibaev, Timur; Kenzhebekov, Nurlan; Gubkin Russian State University of oil; gas Collaboration

    2013-11-01

    Effectiveness of the process depends on the parameters: well choice, geological structure of the reservoir, definition of physical and chemical properties of rocks and fluids, agent choice. There are different mathematical models of the matrix acidizing, including the two scale model. These models describe the process in the core scale and Darcy scale, i.e. in an area with dimensions of several centimeters. It leads to the main problem - how to use these models to the near wellbore scale under reservoir conditions. Some authors have increased the dimensions of the cores in numerical simulations and investigated the influence of the core dimensions to acidizing process. In this paper effort to indirectly solve this problem made. It based on boundary conditions alteration and simultaneous solution of matrix acidizing in damaged zone and reservoir fluid flow models. Furthermore in this work the criterion of the acid injection shut down for optimal breakthrough volume calculation was modified. Influence of boundary conditions on near well-bore zone treatment process was investigated. Science Committee of Ministry of Education and Science of Republic of Kazakhstan.

  11. Simulation of lead-acid battery using model order reduction

    NASA Astrophysics Data System (ADS)

    Esfahanian, Vahid; Ansari, Amir Babak; Torabi, Farschad

    2015-04-01

    In this study, a reduced order model (ROM) based on proper orthogonal decomposition (POD) method has been applied to the coupled one-dimensional electrochemical transport equations in order to efficiently simulate lead-acid batteries, numerically. The governing equations, including conservation of charge in solid and liquid phases and conservation of species are solved simultaneously. The POD-based method for a lead-acid cell is used to simulate a discharge process to show the capability of the present method. The obtained results show that not only the POD-based ROM of lead-acid battery significantly decreases the computational time but also there is an excellent agreement with the results of previous computational fluid dynamics (CFD) models.

  12. A collaborative effort to model plant response to acidic rain

    SciTech Connect

    Jacobson, J.; Irving, P.; Kuja, A.; Lee, J.; Shriner, D.; Troiano, J.; Perrigan, S.; Cullinan, V.

    1989-01-01

    Radish plants were exposed three times per week to simulated acidic rain at pH values of 2.6 to 5.4 over the course of four weeks in trials performed at Argonne, Illinois; Ithaca and Upton, New York; Corvallis, Oregon; Oak Ridge, Tennessee; and Toronto, Canada. Uniform genotype, soil media and planting techniques, treatment procedures, biological measurements, and experimental design were employed. Growth of plants differed among trials as a result of variation in greenhouse environmental conditions according to location and facilities. Larger plants underwent greater absolute but lower relative reductions in biomass after exposure to the higher levels of acidity. A generalized Mitscherlich function was used to model the effects of acidity of simulated rain on dry mass of hypocotyls using data from three laboratories that performed duplicate trials. The remaining data, from three other laboratories that performed only one trial each, were used to test the model. 14 refs., 2 figs., 7 tabs.

  13. Shear Bond Strength of Orthodontic Brackets Fixed with Remineralizing Adhesive Systems after Simulating One Year of Orthodontic Treatment

    PubMed Central

    Bezerra, Gisele Lima; Torres, Carlos Rocha Gomes; Tonetto, Mateus Rodrigues; Borges, Alvaro Henrique; Kuga, Milton Carlos; Bandeca, Matheus Coelho; Firoozmand, Leily Macedo

    2015-01-01

    The objective of this study is to assess, in vitro, the shear bond strength of orthodontic brackets fixed with remineralizing adhesive systems submitted to thermomechanical cycling, simulating one year of orthodontic treatment. Sixty-four bovine incisor teeth were randomly divided into 4 experimental groups (n = 16): XT: Transbond XT, QC: Quick Cure, OL: Ortholite Color, and SEP: Transbond Plus Self-Etching Primer. The samples were submitted to thermomechanical cycling simulating one year of orthodontic treatment. Shear bond strength tests were carried out using a universal testing machine with a load cell of 50 KgF at 0.5 mm/minute. The samples were examined with a stereomicroscope and a scanning electron microscope (SEM) in order to analyze enamel surface and Adhesive Remnant Index (ARI). Kruskal-Wallis and Mann-Whitney (with Bonferroni correction) tests showed a significant difference between the studied groups (p < 0.05). Groups XT, QC, and SEP presented the highest values of adhesive resistance and no statistical differences were found between them. The highest frequency of failures between enamel and adhesive was observed in groups XT, QC, and OL. Quick Cure (QC) remineralizing adhesive system presented average adhesive resistance values similar to conventional (XT) and self-etching (SEP) adhesives, while remineralizing system (OL) provided the lowest values of adhesive resistance. PMID:26380371

  14. Distribution patterns of carbon oxidation in the eastern Mediterranean Sea: Evidence of changes in the remineralization processes

    NASA Astrophysics Data System (ADS)

    La Ferla, Rosabruna; Azzaro, Maurizio; Civitarese, Giuseppe; Ribera D'Alcalã, Maurizio

    2003-09-01

    Deep remineralization patterns, as carbon dioxide production, were investigated in microplankton samples from several areas of eastern Mediterranean Sea. The respiration data, collected during six oceanographic surveys from 1993 through 1999, evidence biogeochemical peculiarities of the deep waters of Mediterranean as compared to the open ocean and allow drawing up an hypothesis on the possible impact of the Eastern Mediterranean Transient (EMT) on remineralization processes. The temporal trend of the oxidative processes in the basin is tightly coupled with the main features of the circulation pattern. In the Mediterranean Sea, the convective processes and the consequent advection of dense waters assume a relevant role in sustaining the amount of remineralization in the deep layers and appear to be more important than the sinking of particulate matter from the upper layers. Respiration in the deepest Mediterranean waters accounts for a greater percentage of the upper aphotic zone respiration (over 45%) than that found in the open oceans (below 21%). In addition, the increase in respiratory rates in only a few years in the Ionian Basin could represent a signal of the changes induced by the EMT, which replaced the Adriatic deepwater supply with waters of Aegean origin. The ecological change induced by the EMT, negligible in the photic layers of the eastern Mediterranean Sea, seems to concern the impact of the continental shelf pump by advection of younger, less-refractory organic matter utilizable by deep biota.

  15. Effect of dentifrice containing fluoride and/or baking soda on enamel demineralization/remineralization: an in situ study.

    PubMed

    Cury, J A; Hashizume, L N; Del Bel Cury, A A; Tabchoury, C P

    2001-01-01

    The additive effect of baking soda on the anticariogenic effect of fluoride dentifrice is not well established. To evaluate it, a crossover in situ study was done in three phases of 28 days. Volunteers, using acrylic palatal appliances containing four human enamel blocks, two sound (to evaluate demineralization) and two with artificial caries lesions (to evaluate remineralization), took part in this study. During each phase, 10% sucrose solution was dripped (3 times a day) only onto the sound blocks. After 10 min, a slurry of placebo, fluoride (F) or fluoride and baking soda (F+NaHCO(3)) dentifrice was dripped onto all enamel blocks. The results showed a higher F concentration in dental plaque formed during treatment with F+NaHCO(3) than placebo (p<0.05), but the difference related to F dentifrice was not significant. The enamel demineralization was lower, and remineralization was greater, after treatment with F+NaHCO(3) than placebo (p<0.05), but the difference related to F dentifrice was not significant. The data suggest that baking soda neither improves nor impairs the effect of F dentifrice on reduction of demineralization and enhancement of remineralization of enamel. PMID:11275669

  16. Role of fluoridated carbamide peroxide whitening gel in the remineralization of demineralized enamel: An in vitro study

    PubMed Central

    Bollineni, Swetha; Janga, Ravi Kumar; Venugopal, L.; Reddy, Indukuri Ravikishore; Babu, P. Ravisekhar; Kumar, Sunil S.

    2014-01-01

    Introduction: The use of self-administered carbamide peroxide bleaching gels has become increasingly popular for whitening of discolored vital teeth. Studies have reported that its use may induce increased levels of sensitivity and surface roughness of the tooth due to demineralization. This study evaluates the effect of fluoride addition to the bleaching agent – its remineralizing capacity and alterations in the whitening properties. Materials and Methods: Twenty-four extracted lower third molar teeth, with the pretreatment shade determined, were taken up in the study. Each tooth was sectioned into four and labeled as groups A, B, C, and D. The tooth quadrants in group A-C were demineralized; groups A and B were treated with 10% carbamide peroxide gel (group-A without fluoride and group-B with 0.463% fluoride addition) (no further treatment was carried out for group c) group-D remained as the control. The post-treatment shade was determined. The tooth samples were sectioned (approximately 200 μm) for evaluation under a light microscope. The depth of demineralization was analyzed at five different equidistant points. Statistical analysis was carried out with t-tests, accepting ≤0.05 as significant. Results and Conclusion: Addition of fluoride caused remineralization of demineralized enamel. The tooth whitening system showed that the remineralization properties did not affect the whitening properties. PMID:25254197

  17. Kinetic Modeling of Esterification of Ethylene Glycol with Acetic Acid

    NASA Astrophysics Data System (ADS)

    Yadav, Vishnu P.; Mukherjee, Rudra Palash; Bantraj, Kandi; Maity, Sunil K.

    2010-10-01

    The reaction kinetics of the esterification of ethylene glycol with acetic acid in the presence of cation exchange resin has been studied and kinetic models based on empirical and Langmuir approach has been developed. The Langmuir based model involving eight kinetic parameters fits experimental data much better compared to empirical model involving four kinetic parameters. The effect of temperature and catalyst loading on the reaction system has been analyzed. Further, the activation energy and frequency factor of the rate constants for Langmuir based model has been estimated.

  18. Kinetic Modeling of Esterification of Ethylene Glycol with Acetic Acid

    SciTech Connect

    Yadav, Vishnu P.; Maity, Sunil K.; Mukherjee, Rudra Palash; Bantraj, Kandi

    2010-10-26

    The reaction kinetics of the esterification of ethylene glycol with acetic acid in the presence of cation exchange resin has been studied and kinetic models based on empirical and Langmuir approach has been developed. The Langmuir based model involving eight kinetic parameters fits experimental data much better compared to empirical model involving four kinetic parameters. The effect of temperature and catalyst loading on the reaction system has been analyzed. Further, the activation energy and frequency factor of the rate constants for Langmuir based model has been estimated.

  19. Exploring the Validity of Valproic Acid Animal Model of Autism

    PubMed Central

    Mabunga, Darine Froy N.; Gonzales, Edson Luck T.; Kim, Ji-woon; Kim, Ki Chan

    2015-01-01

    The valproic acid (VPA) animal model of autism spectrum disorder (ASD) is one of the most widely used animal model in the field. Like any other disease models, it can't model the totality of the features seen in autism. Then, is it valid to model autism? This model demonstrates many of the structural and behavioral features that can be observed in individuals with autism. These similarities enable the model to define relevant pathways of developmental dysregulation resulting from environmental manipulation. The uncovering of these complex pathways resulted to the growing pool of potential therapeutic candidates addressing the core symptoms of ASD. Here, we summarize the validity points of VPA that may or may not qualify it as a valid animal model of ASD. PMID:26713077

  20. Exploring the Validity of Valproic Acid Animal Model of Autism.

    PubMed

    Mabunga, Darine Froy N; Gonzales, Edson Luck T; Kim, Ji-Woon; Kim, Ki Chan; Shin, Chan Young

    2015-12-01

    The valproic acid (VPA) animal model of autism spectrum disorder (ASD) is one of the most widely used animal model in the field. Like any other disease models, it can't model the totality of the features seen in autism. Then, is it valid to model autism? This model demonstrates many of the structural and behavioral features that can be observed in individuals with autism. These similarities enable the model to define relevant pathways of developmental dysregulation resulting from environmental manipulation. The uncovering of these complex pathways resulted to the growing pool of potential therapeutic candidates addressing the core symptoms of ASD. Here, we summarize the validity points of VPA that may or may not qualify it as a valid animal model of ASD. PMID:26713077

  1. Collaborative effort to model plant response to acidic rain

    SciTech Connect

    Jacobson, J.; Kuja, A.; Shriner, D.; Perrigan, S.; Irving, P.; Lee, J.; Troiano, J.; Cullinan, V.

    1988-06-01

    Radish plants were exposed three times per week to simulated acidic rain at pH values of 2.6 to 5.4 over the course of four weeks in trials performed at Argonne, Illinois; Ithaca and Upton, New York; Corvallis, Oregon; Oak Ridge, Tennessee; and Toronto, Canada. Uniform genotype, soil media and planting techniques, treatment procedures, biological measurements, and experimental design were employed. Growth of plants differed among trials as a result of variation in greenhouse environmental conditions according to location and facilities. Larger plants underwent greater absolute but lower relative reductions in biomass after exposure to the higher levels of acidity. A generalized Mitscherlich function was used to model the effects of acidity of simulated rain or dry mass of hypocotyls using data from three laboratories that performed duplicate trials. The remaining data, from three other laboratories that performed only one trial each, were used to test the model. When the laboratory by trial effect was removed, lack of fit to the Mitscherlich function was insignificant. Thus, a single mathematical model satisfactorily characterized the relationship between acidity and mean plant response.

  2. Modeling acid-gas generation from boiling chloride brines

    SciTech Connect

    Zhang, Guoxiang; Spycher, Nicolas; Sonnenthal, Eric; Steefel, Carl

    2009-11-16

    This study investigates the generation of HCl and other acid gases from boiling calcium chloride dominated waters at atmospheric pressure, primarily using numerical modeling. The main focus of this investigation relates to the long-term geologic disposal of nuclear waste at Yucca Mountain, Nevada, where pore waters around waste-emplacement tunnels are expected to undergo boiling and evaporative concentration as a result of the heat released by spent nuclear fuel. Processes that are modeled include boiling of highly concentrated solutions, gas transport, and gas condensation accompanied by the dissociation of acid gases, causing low-pH condensate. Simple calculations are first carried out to evaluate condensate pH as a function of HCl gas fugacity and condensed water fraction for a vapor equilibrated with saturated calcium chloride brine at 50-150 C and 1 bar. The distillation of a calcium-chloride-dominated brine is then simulated with a reactive transport model using a brine composition representative of partially evaporated calcium-rich pore waters at Yucca Mountain. Results show a significant increase in boiling temperature from evaporative concentration, as well as low pH in condensates, particularly for dynamic systems where partial condensation takes place, which result in enrichment of HCl in condensates. These results are in qualitative agreement with experimental data from other studies. The combination of reactive transport with multicomponent brine chemistry to study evaporation, boiling, and the potential for acid gas generation at the proposed Yucca Mountain repository is seen as an improvement relative to previously applied simpler batch evaporation models. This approach allows the evaluation of thermal, hydrological, and chemical (THC) processes in a coupled manner, and modeling of settings much more relevant to actual field conditions than the distillation experiment considered. The actual and modeled distillation experiments do not represent

  3. Modeling acid-gas generation from boiling chloride brines

    PubMed Central

    2009-01-01

    Background This study investigates the generation of HCl and other acid gases from boiling calcium chloride dominated waters at atmospheric pressure, primarily using numerical modeling. The main focus of this investigation relates to the long-term geologic disposal of nuclear waste at Yucca Mountain, Nevada, where pore waters around waste-emplacement tunnels are expected to undergo boiling and evaporative concentration as a result of the heat released by spent nuclear fuel. Processes that are modeled include boiling of highly concentrated solutions, gas transport, and gas condensation accompanied by the dissociation of acid gases, causing low-pH condensate. Results Simple calculations are first carried out to evaluate condensate pH as a function of HCl gas fugacity and condensed water fraction for a vapor equilibrated with saturated calcium chloride brine at 50-150°C and 1 bar. The distillation of a calcium-chloride-dominated brine is then simulated with a reactive transport model using a brine composition representative of partially evaporated calcium-rich pore waters at Yucca Mountain. Results show a significant increase in boiling temperature from evaporative concentration, as well as low pH in condensates, particularly for dynamic systems where partial condensation takes place, which result in enrichment of HCl in condensates. These results are in qualitative agreement with experimental data from other studies. Conclusion The combination of reactive transport with multicomponent brine chemistry to study evaporation, boiling, and the potential for acid gas generation at the proposed Yucca Mountain repository is seen as an improvement relative to previously applied simpler batch evaporation models. This approach allows the evaluation of thermal, hydrological, and chemical (THC) processes in a coupled manner, and modeling of settings much more relevant to actual field conditions than the distillation experiment considered. The actual and modeled distillation

  4. Effects of Ascorbic Acid, Phytic Acid and Tannic Acid on Ferritin-Iron Bioavailability as Determined Using an In Vitro Digestion/Caco-2 Cell Model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The effects of ascorbic acid, phytate and tannic acid on Fe bioavailability from Fe supplied as ferritin was compared to FeSO4 using an in vitro digestion/Caco-2 cell model. Horse spleen ferritin (HSF) was chemically reconstituted into a plant-type ferritin (P-HSF). In the presence of ascorbic acid...

  5. Effects of Ascorbic Acid, Phytic Acid and Tannic Acid on Iron Bioavailability from Reconstituted Ferritin Measured by an In Vitro Digestion/Caco-2 Cell Model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The effects of ascorbic acid, phytate and tannic acid on Fe bioavailability from Fe supplied as ferritin was compared to FeSO4 using an in vitro digestion/Caco-2 cell model. Horse spleen ferritin (HSF) was chemically reconstituted into a plant-type ferritin (P-HSF). In the presence of ascorbic acid...

  6. Identifiability of PBPK models with applications to dimethylarsinic acid exposure.

    PubMed

    Garcia, Ramon I; Ibrahim, Joseph G; Wambaugh, John F; Kenyon, Elaina M; Setzer, R Woodrow

    2015-12-01

    Any statistical model should be identifiable in order for estimates and tests using it to be meaningful. We consider statistical analysis of physiologically-based pharmacokinetic (PBPK) models in which parameters cannot be estimated precisely from available data, and discuss different types of identifiability that occur in PBPK models and give reasons why they occur. We particularly focus on how the mathematical structure of a PBPK model and lack of appropriate data can lead to statistical models in which it is impossible to estimate at least some parameters precisely. Methods are reviewed which can determine whether a purely linear PBPK model is globally identifiable. We propose a theorem which determines when identifiability at a set of finite and specific values of the mathematical PBPK model (global discete identifiability) implies identifiability of the statistical model. However, we are unable to establish conditions that imply global discrete identifiability, and conclude that the only safe approach to analysis of PBPK models involves Bayesian analysis with truncated priors. Finally, computational issues regarding posterior simulations of PBPK models are discussed. The methodology is very general and can be applied to numerous PBPK models which can be expressed as linear time-invariant systems. A real data set of a PBPK model for exposure to dimethyl arsinic acid (DMA(V)) is presented to illustrate the proposed methodology. PMID:26194069

  7. Soil sorption of acidic pesticides: modeling pH effects.

    PubMed

    Spadotto, Claudio A; Hornsby, Arthur G

    2003-01-01

    A model of acidic pesticide sorption in soils was developed from theoretical modeling and experimental data, which initially considered a combination of a strongly acidic pesticide and a variable-charge soil with high clay content. Contribution of 2,4-D [(2,4-dichlorophenoxy) acetic acid] anionic-form sorption was small when compared with molecular sorption. Dissociation of 2,4-D was not sufficient to explain the variation in Kd as a function of pH. Accessibility of soil organic functional groups able to interact with the pesticide (conformational changes) as a function of organic matter dissociation was proposed to explain the observed differences in sorption. Experimental 2,4-D sorption data and K(oc) values from literature for flumetsulam [N-(2,6-difluorophenyl)-5-methyl [1,2,4] triazolo [1,5-a] pyrimidine-2-sulfonamide] and sulfentrazone [N-[2,4-dichloro-5-[4-(difluromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl] phenyl] methanesulfonamide] in several soils fit the model. PMID:12809295

  8. Design and characterization of an acid-activated antimicrobial peptide.

    PubMed

    Li, Lina; He, Jian; Eckert, Randal; Yarbrough, Daniel; Lux, Renate; Anderson, Maxwell; Shi, Wenyuan

    2010-01-01

    Dental caries is a microbial biofilm infection in which the metabolic activities of plaque bacteria result in a dramatic pH decrease and shift the demineralization/remineralization equilibrium on the tooth surface towards demineralization. In addition to causing a net loss in tooth minerals, creation of an acidic environment favors growth of acid-enduring and acid-generating species, which causes further reduction in the plaque pH. In this study, we developed a prototype antimicrobial peptide capable of achieving high activity exclusively at low environmental pH to target bacterial species like Streptococcus mutans that produce acid and thrive under the low pH conditions detrimental for tooth integrity. The features of clavanin A, a naturally occurring peptide rich in histidine and phenylalanine residues with pH-dependent antimicrobial activity, served as a design basis for these prototype 'acid-activated peptides' (AAPs). Employing the major cariogenic species S. mutans as a model system, the two AAPs characterized in this study exhibited a striking pH-dependent antimicrobial activity, which correlated well with the calculated charge distribution. This type of peptide represents a potential new way to combat dental caries. PMID:19878192

  9. Effects of organic acids, amino acids and ethanol on the radio-degradation of patulin in an aqueous model system

    NASA Astrophysics Data System (ADS)

    Yun, Hyejeong; Lim, Sangyong; Jo, Cheorun; Chung, Jinwoo; Kim, Soohyun; Kwon, Joong-Ho; Kim, Dongho

    2008-06-01

    The effects of organic acids, amino acids, and ethanol on the radio-degradation of patulin by gamma irradiation in an aqueous model system were investigated. The patulin, dissolved in distilled water at a concentration of 50 ppm, was practically degraded by the gamma irradiation at the dose of 1.0 kGy, while 33% of the patulin remained in apple juice. In the aqueous model system, the radio-degradation of patulin was partially inhibited by the addition of organic acids, amino acids, and ethanol. The proportions of remaining patulin after irradiation with the dose of 1.0 kGy in the 1% solution of malic acid, citric acid, lactic acid, acetic acid, ascorbic acid, and ethanol were 31.4%, 2.3%, 31.2%, 6.1%, 50.8%, and 12.5%, respectively. During 30 days of storage, the remaining patulin was reduced gradually in the solution of ascorbic acid and malic acid compared to being stable in other samples. The amino acids, serine, threonine, and histidine, inhibited the radio-degradation of patulin. In conclusion, it was suggested that 1 kGy of gamma irradiation (recommended radiation doses for radicidation and/or quarantine in fruits) is effective for the reduction of patulin, but the nutritional elements should be considered because the radio-degradation effects are environment dependent.

  10. Photoproduction of glyoxylic acid in model wine: Impact of sulfur dioxide, caffeic acid, pH and temperature.

    PubMed

    Grant-Preece, Paris; Schmidtke, Leigh M; Barril, Celia; Clark, Andrew C

    2017-01-15

    Glyoxylic acid is a tartaric acid degradation product formed in model wine solutions containing iron and its production is greatly increased by exposure to UV-visible light. In this study, the combined effect of sulfur dioxide, caffeic acid, pH and temperature on the light-induced (⩾300nm) production of glyoxylic acid in model wine containing tartaric acid and iron was investigated using a Box-Behnken experimental design and response surface methodology (RSM). Glyoxylic acid produced in the irradiated model wine was present in free and hydrogen sulfite adduct forms and the measured total, free and percentage free glyoxylic acid values were modeled using RSM. Sulfur dioxide significantly decreased the total amount of glyoxylic acid produced, but could not prevent its production, while caffeic acid showed no significant impact. The interaction between pH and temperature was significant, with low pH values and low temperatures giving rise to higher levels of total glyoxylic acid. PMID:27542478

  11. The effect of casein phosphopeptide toothpaste versus fluoride toothpaste on remineralization of primary teeth enamel.

    PubMed

    Yimcharoen, Veeritta; Rirattanapong, Praphasri; Kiatchallermwong, Warawan

    2011-07-01

    This study evaluated the effect of a CPP-containing toothpaste and compared it with fluoride-containing toothpastes on remineralization of caries-like lesions in primary teeth enamel, using polarized light microscopy. Forty-eight sound primary incisors were coated with nail varnish, leaving two 1x1 mm windows before being placed in a demineralizing solution for 4 days. After demineralization, all the specimens were coated with nail varnish over one window and were randomly assigned to 4 groups (A to D; n = 12). Group A teeth were exposed to distilled water. Group B teeth were exposed to a CPP-containing toothpaste (Hi Herb). Group C teeth were exposed to a 260 ppm fluoride-containing toothpaste (Smile baby toothgel). Group D teeth were exposed to a 500 ppm fluoride-containing toothpaste (Oralmed Kid). Polarized light microscopy was used to evaluate lesion depth, before and after a 7-day pH cycle. Lesion depth was measured using a computerized method with the Image-Pro Plus program. Differences in mean lesion depth within groups and between groups were analysed using the paired t-test, Kruskal-Wallis test and Mann-Whitney U test at a 95% level of confidence. Mean lesion depths in Groups A, B, C and D significantly increased by 110.1, 36.1, 40.2 and 18.2%, respectively. The mean lesion depths for all the toothpaste groups (B, C and D) were significantly different from the control group (A). Comparisons made among treatment groups showed Group D was significantly different from Groups B and C. All toothpastes were effective for inhibiting progression of carious lesions. However, a 500 ppm fluoride-containing toothpaste inhibited lesion progression better than a CPP-containing toothpaste and a 260 ppm fluoride-containing toothpaste. PMID:22299487

  12. Current technology and techniques in re-mineralization of white spot lesions: A systematic review

    NASA Astrophysics Data System (ADS)

    Podray, Susan S.

    White Spot lesions are a common iatrogenic occurrence on patients who are treated with fixed orthodontic appliances. There is a dynamic chemical interaction between enamel and saliva at the tooth surface that allow a lesion to have phase changes involving demineralization of enamel and reminerlization. This is due to calcium and phosphate dissolved in saliva that is deposited onto the tooth surface or removed depending on the surrounding pH. Caseinphosphopeptide-amorphous calcium phosphate (CPP-ACP) is gaining popularity in dentistry as a way to increase the available level of calcium and phosphate in plaque and saliva to improve the chemical gradient so that if favors reminerlization. The aim of our investigation is to search the available current literature and formulate a recommendation for use of CPP-ACP in orthodontics. Publications from the following electronic databases were searched: PubMed, Web of Science, Cochrane Library and Science Direct. Searches from August 2010 to April 1st 2012 were performed under the terms "MI Paste OR Recaldent OR caseinphosphopeptide-amorphous calcium phosphate OR CPP-ACP or tooth mousse". The searches yielded 155 articles, These were reviewed for relevance based on inclusion and exclusion criteria. Articles with inappropriate study design or no outcome measures at both baseline and end point were also excluded. 13 articles were deemed of relevance with a high quality study design and were included in this study for evaluation. The current literature suggests a preventative treatment regimen in which MI Paste Plus is used. It should be delivered once daily prior to bed after oral hygiene for 3 minutes in a fluoride tray, throughout orthodontic treatment. It should be recommended for high risk patients determined by poor oral hygiene, as seen by the inability to remove plaque from teeth and appliances. This protocol may prevent or assist in the remineralization of enamel white spot lesions during and after orthodontic treatment.

  13. Understanding atmospheric peroxyformic acid chemistry: observation, modeling and implication

    NASA Astrophysics Data System (ADS)

    Liang, H.; Chen, Z. M.; Huang, D.; Wu, Q. Q.; Huang, L. B.

    2015-01-01

    The existence and importance of peroxyformic acid (PFA) in the atmosphere has been under controversy. We present here, for the first time, the observation data for PFA from four field measurements carried out in China. These data provided powerful evidence that PFA can stay in the atmosphere, typically in dozens of pptv level. The relationship between PFA and other detected peroxides was examined. The results showed that PFA had a strong positive correlation with its homolog, peroxyacetic acid, due to their similar sources and sinks. Through an evaluation of PFA production and removal rates, we proposed that the reactions between peroxyformyl radical (HC(O)O2) and formaldehyde or the hydroperoxyl radical (HO2) were likely to be the major source and degradation into formic acid (FA) was likely to be the major sink for PFA. Based on a box model evaluation, we proposed that the HC(O)O2 and PFA chemistry was a major source for FA under low NOx conditions. Furthermore, it is found that the impact of the HC(O)O2 and PFA chemistry on radical cycling was dependent on the yield of HC(O)O2 radical from HC(O) + O2 reaction. When this yield exceeded 50%, the HC(O)O2 and PFA chemistry should not be neglected for calculating the radical budget. To make clear the exact importance of HC(O)O2 and PFA chemistry in the atmosphere, further kinetic, field and modeling studies are required.

  14. Protective effects of isolecanoric acid on neurodegenerative in vitro models.

    PubMed

    de Pedro, Nuria; Cantizani, Juan; Ortiz-López, Francisco Javier; González-Menéndez, Victor; Cautain, Bastien; Rodríguez, Lorena; Bills, Gerald F; Reyes, Fernando; Genilloud, Olga; Vicente, Francisca

    2016-02-01

    Parkinson's disease (PD) and Amyotrophic lateral sclerosis (ALS), are neurodegenerative disorders characterized by loss of dopaminergic or motor neurons, respectively. Although understanding of the PD and ALS pathogenesis remains incomplete, increasing evidence from human and animal studies has suggested that aberrant GSK3β, oxidative stress and mitochondrial damage are involved in their pathogenesis. Using two different molecular models, treatment with L-BMAA for ALS and rotenone for PD the effect of isolecanoric acid, a natural product isolated from a fungal culture, was evaluated. Pre-treatment with this molecule caused inhibition of GSK3β and CK1, and a decrease in oxidative stress, mitochondrial damage, apoptosis and cell death. Taken together, these results indicated that isolecanoric acid might have a protective effect against the development of these neurodegenerative disorders. PMID:26455662

  15. Numerical modeling of cloud chemistry effects on isocyanic acid (HNCO)

    NASA Astrophysics Data System (ADS)

    Barth, M. C.; Cochran, A. K.; Fiddler, M. N.; Roberts, J. M.; Bililign, S.

    2013-08-01

    acid (HNCO), a product of some combustion processes, can potentially have negative human health effects. While gas phase HNCO loss processes are slow, HNCO loss in the aqueous phase is much faster. The fate of HNCO is studied for different cloud chemistry conditions using a zero-dimensional chemical box model. Exposure to clouds reduces HNCO concentrations substantially under typical cumulus cloud conditions, resulting in the chemical lifetime of HNCO dropping to ~2 h compared to clear-sky conditions of several years. The effect of clouds on HNCO is strongly dependent on the pH and temperature, with more HNCO hydrolyzed at lower pH (more acidic drops) and higher temperatures. Thus, HNCO is most efficiently removed by fog or low-level stratus clouds and least efficiently removed under middle to upper troposphere conditions where cumulonimbus and pyrocumulus clouds reside. Deliquesced aerosols may be highly efficient at reducing HNCO concentrations.

  16. Non-destructive measurement of demineralization and remineralization in the occlusal pits and fissures of extracted 3rd molars with PS-OCT

    NASA Astrophysics Data System (ADS)

    Lee, Chulsung; Hsu, Dennis J.; Le, Michael H.; Darling, Cynthia L.; Fried, Daniel

    2009-02-01

    Previous studies have demonstrated that Polarization Sensitive Optical Coherence Tomography (PS-OCT) can be used to image the remineralization of early artificial caries lesion on smooth enamel surfaces of human and bovine teeth. However, most new dental decay is found in the pits and fissures of the occlusal surfaces of posterior dentition and it is in these high risk areas where the performance of new caries imaging devices need to be investigated. The purpose of this study was to demonstrate that PS-OCT can be used to measure the subsequent remineralization of artificial lesions produced in the pits and fissures of extracted 3rd molars. A PS-OCT system operating at 1310-nm was used to acquire polarization resolved images of occlusal surfaces exposed to a demineralizing solution at pH-4.5 followed by a fluoride containing remineralizing solution at pH-7.0 containing 2-ppm fluoride. The integrated reflectivity was calculated to a depth of 200-µm in the entire lesion area using an automated image processing algorithm. Although a well-defined surface zone was clearly resolved in only a few of the samples that underwent remineralization, the PS-OCT measurements indicated a significant (p<0.05) reduction in the integrated reflectivity between the severity of the lesions that were exposed to the remineralization solution and those that were not. The lesion depth and mineral loss were also measured with polarized light microscopy and transverse microradiography after sectioning the teeth. These results show that PS-OCT can be used to non-destructively monitor the remineralization potential of anti-caries agents in the important pits and fissures of the occlusal surface.

  17. Metabolic modeling of fumaric acid production by Rhizopus arrhizus

    SciTech Connect

    Gangl, I.C.; Weigand, W.W.; Keller, F.A.

    1991-12-31

    A metabolic model is developed for fumaric acid production by Rhizopus arrhizus. The model describes the reaction network and the extents of reaction in terms of the concentrations of the measurable species. The proposed pathway consists of the Embden-Meyerhof pathway and two pathways to FA production, both of which require CO{sub 2} fixation (the forward and the reverse TCA cycles). Relationships among the measurable quantities, in addition to those obtainable by a macroscopic mass balance, are found by invoking a pseudo-steady-state assumption on the nonaccumulating species in the pathway. Applications of the metabolic model, such as verifying the proposed pathway, obtaining the theoretical yield and selectivity, and detecting experimental errors, are discussed.

  18. Modeling of the charge acceptance of lead-acid batteries

    NASA Astrophysics Data System (ADS)

    Thele, M.; Schiffer, J.; Karden, E.; Surewaard, E.; Sauer, D. U.

    This paper presents a model for flooded and VRLA batteries that is parameterized by impedance spectroscopy and includes the overcharging effects to allow charge-acceptance simulations (e.g. for regenerative-braking drive-cycle profiles). The full dynamic behavior and the short-term charge/discharge history is taken into account. This is achieved by a detailed modeling of the sulfate crystal growth and modeling of the internal gas recombination cycle. The model is applicable in the full realistic temperature and current range of automotive applications. For model validation, several load profiles (covering the dynamics and the current range appearing in electrically assisted or hybrid cars) are examined and the charge-acceptance limiting effects are elaborately discussed. The validation measurements have been performed for different types of lead-acid batteries (flooded and VRLA). The model is therefore an important tool for the development of automotive power nets, but it also allows to analyze different charging strategies and energy gains which can be achieved during regenerative-braking.

  19. Aminosilane/oleic acid vesicles as model membranes of protocells.

    PubMed

    Douliez, Jean-Paul; Zhendre, Vanessa; Grélard, Axelle; Dufourc, Erick J

    2014-12-16

    Oleic acid vesicles represent good models of membrane protocells that could have existed in prebiotic times. Here, we report the formation, growth polymorphism, and dynamics of oleic acid spherical vesicles (1-10 μm), stable elongated vesicles (>50 μm length; 1-3 μm diameter), and chains of vesicles (pearl necklaces, >50 μm length; 1-3 μm diameter) in the presence of aminopropyl triethoxysilane and guanidine hydrochloride. These vesicles exhibit a remarkable behavior with temperature: spherical vesicles only are observed when keeping the sample at 4 °C for 2 h, and self-aggregated spherical vesicles occur upon freezing/unfreezing (-20/20 °C) samples. Rather homogeneous elongated vesicles are reformed upon heating samples at 80 °C. The phenomenon is reversible through cycles of freezing/heating or cooling/heating of the same sample. Deuterium NMR evidences a chain packing rigidity similar to that of phospholipid bilayers in cellular biomembranes. We expect these bilayered vesicles to be surrounded by a layer of aminosilane oligomers, offering a variant model for membrane protocells. PMID:25420203

  20. Effect of 10% fluoride on the remineralization of dentin in situ

    PubMed Central

    BIZHANG, Mozhgan; KALETA-KRAGT, Sabine; SINGH-HÜSGEN, Preeti; ALTENBURGER, Markus Jörg; ZIMMER, Stefan

    2015-01-01

    ABSTRACT Objective The purpose of this randomized, cross-over, in situ study was to determine the remineralization of demineralized dentin specimens after the application of a 10% fluoride (F-) or a 1% chlorhexidine–1% thymol (CHX–thymol) varnish. Material and Methods Twelve individuals without current caries activity wore removable appliances in the lower jaw for a period of four weeks. Each appliance contained four human demineralized dentin specimens fixed on the buccal aspects. The dentin specimens were obtained from the cervical regions of extracted human third molars. After demineralization, half the surface of each specimen was covered with a nail varnish to serve as the reference surface. The dentin specimens were randomly assigned to one of the three groups: F-, CHX–thymol, and control (no treatment). Before the first treatment period and between the others, there were washout periods of one week. After each treatment phase, the changes in mineral content (vol% µm) and the lesion depths (µm) of the dentin slabs were determined by transverse microradiography (TMR). Data analysis was accomplished by the Kruskal-Wallis test and the Mann-Whitney U test (p<0.05). Results The medians (25th/75th percentile) of integrated mineral loss were 312.70 (203.0-628.7) for chlorhexidine varnish, 309.5 (109.8-665.8) for fluoride varnish, and -346.9 (-128.7 - -596.0) for the control group. The medians (25th/75th percentile) of lesion depth were 13.6 (5.7-34.5) for chlorhexidine varnish, 16.5 (5.6-38.1) for fluoride varnish, and -14.2 (-4.5- -32.9) for the control group. Use of the 10% F- or 1% CHX–1% thymol varnishes resulted in significantly decreased mineral loss and lesion depth in dentin when compared with the control group. There were no statistically significant differences among the test groups. Conclusions Within the limitations of this study, the results suggest that the effect of the treatment of demineralized dentin with 10% F- or 1% CHX–1% thymol is

  1. Effect of 10% fluoride on the remineralization of dentin in situ.

    PubMed

    Bizhang, Mozhgan; Kaleta-Kragt, Sabine; Singh-Hüsgen, Preeti; Altenburger, Markus Jörg; Zimmer, Stefan

    2015-01-01

    Objective The purpose of this randomized, cross-over, in situ study was to determine the remineralization of demineralized dentin specimens after the application of a 10% fluoride (F-) or a 1% chlorhexidine-1% thymol (CHX-thymol) varnish. Material and Methods Twelve individuals without current caries activity wore removable appliances in the lower jaw for a period of four weeks. Each appliance contained four human demineralized dentin specimens fixed on the buccal aspects. The dentin specimens were obtained from the cervical regions of extracted human third molars. After demineralization, half the surface of each specimen was covered with a nail varnish to serve as the reference surface. The dentin specimens were randomly assigned to one of the three groups: F-, CHX-thymol, and control (no treatment). Before the first treatment period and between the others, there were washout periods of one week. After each treatment phase, the changes in mineral content (vol% µm) and the lesion depths (µm) of the dentin slabs were determined by transverse microradiography (TMR). Data analysis was accomplished by the Kruskal-Wallis test and the Mann-Whitney U test (p<0.05). Results The medians (25th/75th percentile) of integrated mineral loss were 312.70 (203.0-628.7) for chlorhexidine varnish, 309.5 (109.8-665.8) for fluoride varnish, and -346.9 (-128.7 - -596.0) for the control group. The medians (25th/75th percentile) of lesion depth were 13.6 (5.7-34.5) for chlorhexidine varnish, 16.5 (5.6-38.1) for fluoride varnish, and -14.2 (-4.5- -32.9) for the control group. Use of the 10% F- or 1% CHX-1% thymol varnishes resulted in significantly decreased mineral loss and lesion depth in dentin when compared with the control group. There were no statistically significant differences among the test groups. Conclusions Within the limitations of this study, the results suggest that the effect of the treatment of demineralized dentin with 10% F- or 1% CHX-1% thymol is better than without

  2. Modeling Fatty Acid Transfer from Artery to Cardiomyocyte

    PubMed Central

    Arts, Theo; Reneman, Robert S.; Bassingthwaighte, James B.; van der Vusse, Ger J.

    2015-01-01

    Despite the importance of oxidation of blood-borne long-chain fatty acids (Fa) in the cardiomyocytes for contractile energy of the heart, the mechanisms underlying the transfer of Fa from the coronary plasma to the cardiomyocyte is still incompletely understood. To obtain detailed insight into this transfer process, we designed a novel model of Fa transfer dynamics from coronary plasma through the endothelial cells and interstitium to the cardiomyocyte, applying standard physicochemical principles on diffusion and on the chemical equilibrium of Fa binding to carrier proteins Cp, like albumin in plasma and interstitium and Fatty Acid-Binding Proteins within endothelium and cardiomyocytes. Applying these principles, the present model strongly suggests that in the heart, binding and release of Fa to and from Cp in the aqueous border zones on both sides of the cell membranes form the major hindrance to Fa transfer. Although often considered, the membrane itself appears not to be a significant hindrance to diffusion of Fa. Proteins, residing in the cellular membrane, may facilitate transfer of Fa between Cp and membrane. The model is suited to simulate multiple tracer dilution experiments performed on isolated rabbit hearts administrating albumin and Fa as tracer substances into the coronary arterial perfusion line. Using parameter values on myocardial ultrastructure and physicochemical properties of Fa and Cp as reported in literature, simulated washout curves appear to be similar to the experimentally determined ones. We conclude therefore that the model is realistic and, hence, can be considered as a useful tool to better understand Fa transfer by evaluation of experimentally determined tracer washout curves. PMID:26675003

  3. Mathematical modeling of acid deposition due to radiation fog

    SciTech Connect

    Pandis, S.N.; Seinfeld, J.H. )

    1989-09-20

    A Lagrangian model has been developed to study acidic deposition due to radiation fog. The model couples submodels describing the development and dissipation of radiation fog, the gas-phase chemistry and transfer, and the aqueous-phase chemistry. The model is applied to a radiation fog episode in Bakersfield in the San Joaquin Valley of California over the period January 4--5 1985. Model predictions for temperature profile, fog development, liquid water content, gas-phase concentrations of SO{sub 2}, HNO{sub 3}, and NH{sub 3}, {ital p}H, aqueous-phase concentrations of OS{sup 2{minus}}{sub 4}, NH{sup +}{sub 4}, and NO{sup {minus}}{sub 3}, and finally deposition rates of the above ions are compared with the observed values. The deposition rates of the major ions are predicted to increase significantly during the fog episode, the most notable being the increase of sulfate deposition. Pathways for sulfate production that are of secondary importance in a cloud environment may become signficant in a fog. Expressing the mean droplet settling velocity as a function of liquid water content is found to be quite influential in the model's predictions. {copyright} American Geophysical Union 1989

  4. Geochemical ecosystem engineering by the mud shrimp Upogebia pugettensis (Crustacea: Thalassinidae) in Yaquina Bay, Oregon: density-dependent effects on organic matter remineralization and nutrient cycling

    EPA Science Inventory

    We investigated the effect of the thalassinid mud shrimp Upogebia pugettensis on organic matter and nutrient cycling on Idaho Flat, an intertidal flat in the Yaquina River estuary, Oregon. Field studies were conducted to measure carbon and nitrogen remineralization rates and bent...

  5. A Polarized Light Microscopic Study to Comparatively evaluate Four Remineralizing Agents on Enamel viz CPP-ACPF, ReminPro, SHY-NM and Colgate Strong Teeth

    PubMed Central

    Krishnan, Ramesh; Bhaskaran, Bibin; Kumar, Suresh V

    2015-01-01

    ABSTRACT Aim: To compare and evaluate the remineralizing potential of four commercially available products namely SHY-NM, GC Tooth Mousse Plus, ReminPro and Colgate strong teeth on demineralized human teeth. Materials and methods: The study included 50 extracted premolars having 3 × 3 mm window prepared on the middle third of the tooth, which was then subjected to demineralization for 48 hours at 37°C. Teeth were randomly selected and grouped into five study groups of 10 teeth in each. Each group was treated with respective remineralizing agent and sectioned using hard-tissue microtome. Each section obtained was visualized under polarized light microscope and analyzed using Image J software. Results: The statistically evaluated results revealed that SHY-NM has the most remineralizing potential followed by ReminPro, GC Tooth Mousse Plus and fluoridated toothpaste. Conclusion: Based on the study, the SHY-NM was superior to the GC Tooth Mousse Plus, ReminPro and Colgate strong teeth on demineralized human teeth. How to cite this article: Rajan R, Krishnan R, Bhaskaran B, Kumar SV. A Polarized Light Microscopic Study to Comparatively evaluate Four Remineralizing Agents on Enamel viz CPP-ACPF, ReminPro, SHY-NM and Colgate Strong Teeth. Int J Clin Pediatr Dent 2015;8(1):42-47. PMID:26124580

  6. The Sugar Model: Catalysis by Amines and Amino Acid Products

    NASA Astrophysics Data System (ADS)

    Weber, Arthur L.

    2001-02-01

    Ammonia and amines (including amino acids) were shown to catalyze the formation of sugars from formaldehyde and glycolaldehyde, and the subsequent conversion of sugars to carbonyl-containing products under the conditions studied (pH 5.5 and 50°C). Sterically unhindered primary amines were better catalysts than ammonia, secondary amines, and sterically hindered primary amines (i.e. α-aminoisobutyric acid). Reactions catalyzed by primary amines initially consumed formaldehyde and glycolaldehyde about 15-20 times faster than an uncatalyzed control reaction. The amine-catalyzed reactions yielded aldotriose (glyceraldehyde), ketotriose (dihydroxyacetone), aldotetroses (erythrose and threose), ketotetrose (erythrulose), pyruvaldehyde, acetaldehyde, glyoxal, pyruvate, glyoxylate, and several unindentified carbonyl products. The concentrations of the carbonyl products, except pyruvate and ketotetrose, initially increased and then declined during the reaction, indicating their ultimate conversion to other products (like larger sugars or pyruvate). The uncatalyzed control reaction yielded no pyruvate or glyoxylate, and only trace amounts of pyruvaldehyde, acetaldehyde and glyoxal. In the presence of 15 mM catalytic primary amine, such as alanine, the rates of triose and pyruvaldehyde of synthesis were about 15-times and 1200-times faster, respectively, than the uncatalyzed reaction. Since previous studies established that alanine is synthesized from glycolaldehyde and formaldehyde via pyruvaldehyde as its direct precursor, the demonstration that the alanine catalyzes the conversion of glycolaldehyde and formaldehyde to pyruvaldehyde indicates that this synthetic pathway is capable of autocatalysis. The relevance of this synthetic process, named the Sugar Model, to the origin of life is discussed.

  7. The sugar model: catalysis by amines and amino acid products

    NASA Technical Reports Server (NTRS)

    Weber, A. L.

    2001-01-01

    Ammonia and amines (including amino acids) were shown to catalyze the formation of sugars from formaldehyde and glycolaldehyde, and the subsequent conversion of sugars to carbonylcontaining products under the conditions studied (pH 5.5 and 50 degrees C). Sterically unhindered primary amines were better catalysts than ammonia, secondary amines, and sterically hindered primary amines (i.e. alpha-aminoisobutyric acid). Reactions catalyzed by primary amines initially consumed formaldehyde and glycolaldehyde about 15-20 times faster than an uncatalyzed control reaction. The amine-catalyzed reactions yielded aldotriose (glyceraldehyde), ketotriose (dihydroxyacetone), aldotetroses (erythrose and threose), ketotetrose (erythrulose), pyruvaldehyde, acetaldehyde, glyoxal, pyruvate, glyoxylate, and several unindentified carbonyl products. The concentrations of the carbonyl products, except pyruvate and ketotetrose, initially increased and then declined during the reaction, indicating their ultimate conversion to other products (like larger sugars or pyruvate). The uncatalyzed control reaction yielded no pyruvate or glyoxylate, and only trace amounts of pyruvaldehyde, acetaldehyde and glyoxal. In the presence of 15 mM catalytic primary amine, such as alanine, the rates of triose and pyruvaldehyde of synthesis were about 15-times and 1200-times faster, respectively, than the uncatalyzed reaction. Since previous studies established that alanine is synthesized from glycolaldehyde and formaldehyde via pyruvaldehyde as its direct precursor, the demonstration that the alanine catalyzes the conversion of glycolaldehyde and formaldehyde to pyruvaldehyde indicates that this synthetic pathway is capable of autocatalysis. The relevance of this synthetic process, named the Sugar Model, to the origin of life is discussed.

  8. Modeling nucleic acid structure in the presence of single-stranded binding proteins

    NASA Astrophysics Data System (ADS)

    Forties, Robert; Bundschuh, Ralf

    2009-03-01

    There are many important proteins which bind single-stranded nucleic acids, such as the nucleocapsid protein in HIV, the RecA DNA repair protein in bacteria, and all proteins involved in mRNA splicing and translation. We extend the Vienna Package for quantitatively modeling the secondary structure of nucleic acids to include proteins which bind to unpaired portions of the nucleic acid. All parameters needed to model nucleic acid secondary structures in the absence of proteins have been previously measured. This leaves the footprint and sequence dependent binding affinity of the protein as adjustable parameters of our model. Using this model we are able to predict the probability of the protein binding at any position in the nucleic acid sequence, the impact of the protein on nucleic acid base pairing, the end-to-end distance distribution for the nucleic acid, and FRET distributions for fluorophores attached to the nucleic acid.

  9. Effectiveness of Ozone with or without the Additional Use of Remineralizing Solution on Non-Cavitated Fissure Carious Lesions in Permanent Molars

    PubMed Central

    Atabek, Didem; Oztas, Nurhan

    2011-01-01

    Objectives: The aim of this study was to evaluate the efficiency of ozone alone and with a re-mineralizing solution following application on initial pit and fissure caries lesions in permanent molars. Methods: Forty children (9–12 years) having non-cavitated fissure caries lesions on bilateral 40 first permanent mandibular molar teeth were participated in the study. Patients were randomly allocated to 2 experimental groups consisting of 20 subjects. In the first group, ozone was applied once for 40 seconds to the assigned test teeth of each pair. In the second group, ozone was applied once for 40 seconds to the assigned test teeth of each pair with the use of re-mineralizing solution. Progression or improvement of the caries was assessed at baseline, immediately after treatment and at 1-,2-,3-, and 6 month follow-up by comparing the DIAGNOdent values, Clinical Severity Indexes, Oral Hygiene Scores. The results were analyzed statistically by using the Wilcoxon-Test for dependent samples in each group. When comparing different test groups (control and experimental groups) the Friedman S test followed by the Mann-Whitney U test was used. Results: A statistically significant difference was found between all of the control and experimental test lesions in each group (P<.001). However, there was no statistically significant difference between the ozone treated groups and those using the additional re-mineralizing solution (P>.001). Conclusions: Ozone treatment either alone or combined with a re-mineralizing solution was found to be effective for remineralization of initial fissure caries lesions. PMID:22654551

  10. Barium in Twilight Zone suspended matter as a potential proxy for particulate organic carbon remineralization: Results for the North Pacific

    SciTech Connect

    Dehairs, F.; Jacquet, S.; Savoye, N.; Van Mooy, B.A.S.; Buesseler, K.; Bishop, J.K.B.; Lamborg, C.H.; Elskens, M.; Baeyens, W.; Boyd, P.W.; Casciotti, K.L.; Monnin, C.

    2008-04-10

    This study focuses on the fate of exported organic carbon in the twilight zone at two contrasting environments in the North Pacific: the oligotrophic ALOHA site (22 degrees 45 minutes N 158 degrees W; Hawaii; studied during June-July 2004) and the mesotrophic Subarctic Pacific K2 site (47 degrees N, 161 degrees W; studied during July-August 2005). Earlier work has shown that non-lithogenic, excess particulate Ba (Ba{sub xs}) in the mesopelagic water column is a potential proxy of organic carbon remineralization. In general Ba{sub xs} contents were significantly larger at K2 than at ALOHA. At ALOHA the Ba{sub xs} profiles from repeated sampling (5 casts) showed remarkable consistency over a period of three weeks, suggesting that the system was close to being at steady state. In contrast, more variability was observed at K2 (6 casts sampled) reflecting the more dynamic physical and biological conditions prevailing in this environment. While for both sites Ba{sub xs} concentrations increased with depth, at K2 a clear maximum was present between the base of the mixed layer at around 50m and 500m, reflecting production and release of Ba{sub xs}. Larger mesopelagic Ba{sub xs} contents and larger bacterial production in the twilight zone at the K2 site indicate that more material was exported from the upper mixed layer for bacterial degradation deeper, compared to the ALOHA site. Furthermore, application of a published transfer function (Dehairs et al., 1997) relating oxygen consumption to the observed Ba{sub xs} data indicated that the latter were in good agreement with bacterial respiration, calculated from bacterial production. These results corroborate earlier findings highlighting the potential of Ba{sub xs} as a proxy for organic carbon remineralization. The range of POC remineralization rates calculated from twilight zone excess particulate Ba contents did also compare well with the depth dependent POC flux decrease as recorded by neutrally buoyant sediment traps

  11. Barium in twilight zone suspended matter as a potential proxy for particulate organic carbon remineralization: Results for the North Pacific

    NASA Astrophysics Data System (ADS)

    Dehairs, F.; Jacquet, S.; Savoye, N.; Van Mooy, B. A. S.; Buesseler, K. O.; Bishop, J. K. B.; Lamborg, C. H.; Elskens, M.; Baeyens, W.; Boyd, P. W.; Casciotti, K. L.; Monnin, C.

    2008-07-01

    This study focuses on the fate of exported organic carbon in the twilight zone at two contrasting environments in the North Pacific: the oligotrophic ALOHA site (22°45'N, 158°W; Hawaii; studied during June-July 2004) and the mesotrophic Subarctic Pacific K2 site (47°N, 161°W; studied during July-August 2005). Earlier work has shown that non-lithogenic, excess particulate Ba (Ba xs) in the mesopelagic water column is a potential proxy of organic carbon remineralization. In general, Ba xs contents were significantly larger at K2 than at ALOHA. At ALOHA, the Ba xs profiles from repeated sampling (five casts) showed remarkable consistency over a period of three weeks, suggesting that the system was close to being at steady state. In contrast, more variability was observed at K2 (six casts sampled), reflecting the more dynamic physical and biological conditions prevailing in this environment. While for both sites Ba xs concentrations increased with depth, at K2 a clear maximum was present between the base of the mixed layer at around 50 and 500 m, reflecting production and release of Ba xs. Larger mesopelagic Ba xs contents and larger bacterial production in the twilight zone at the K2 site indicate that more material was exported from the upper mixed layer for bacterial degradation deeper, compared to the ALOHA site. Furthermore, application of a published transfer function [Dehairs, F., Shopova, D., Ober, S., Veth, C., Goeyens, L., 1997. Particulate barium stocks and oxygen consumption in the Southern Ocean mesopelagic water column during spring and early summer: relationship with export production. Deep-Sea Research II 44(1-2), 497-516] relating oxygen consumption to the observed Ba xs data indicated that the latter were in good agreement with bacterial respiration, calculated from bacterial production. These results corroborate earlier findings highlighting the potential of Ba xs as a proxy for organic carbon remineralization. The range of POC remineralization

  12. Interaction of metal ions with acid sites of biosorbents peat moss and Vaucheria and model substances alginic and humic acids

    SciTech Connect

    Crist, R.H.; Martin, J.R.; Crist, D.R.

    1999-07-01

    The interaction between added metal ions and acid sites of two biosorbents, peat moss and the alga Vaucheria, was studied. Results were interpreted in terms of two model substances, alginic acid, a copolymer of guluronic and mannuronic acids present in marine algae, and humic acid in peat moss. For peat moss and Vaucheria at pH 4--6, two protons were displaced per Cd sorbed, after correction for sorbed metals also displaced by the heavy metal. The frequent neglect of exchange of heavy metals for metals either sorbed on the native material or added for pH adjustment leads to erroneous conclusions about proton displacement stoichiometry. Proton displacement constants K{sub ex}{sup H} decreased logarithmically with pH and had similar slopes for alginic acid and biosorbents. This pH effect was interpreted as an electrostatic effect of increasing anionic charge making proton removal less favorable. The maximum number of exchangeable acid sites (capacity C{sub H}) decreased with pH for alginic acid but increased with pH for biosorbents. Consistent with titration behavior, this difference was explained in terms of more weak acid sites in the biosorbents.

  13. Evaluation of polylactic acid nanoparticles safety using Drosophila model.

    PubMed

    Legaz, Sophie; Exposito, Jean-Yves; Lethias, Claire; Viginier, Barbara; Terzian, Christophe; Verrier, Bernard

    2016-10-01

    Cytotoxicity of nanoparticles and their sub-lethal effect on cell behavior and cell fate are a high topic of studies in the nanomaterial field. With an explosion of nanoparticle types (size, shape, polarity, stiffness, composition, etc.), Drosophila has become an attractive animal model for high throughput analysis of these nanocarriers in the drug delivery field with applications in cancer therapy, or simply to generate a fast and complete cytotoxic study of a peculiar nanoparticle. In respect to that, we have conducted an in cellulo study of poly(lactic acid) (PLA) nanoparticle cytotoxicity, and determined that near lethal nanoparticle doses, oxidative stress as well as P53 and ATP pathways may lead to cell cycle arrest at G1, and ultimately to cell death. Neither viability nor the development of Drosophila larvae are affected by the ingestion of PLA nanoparticles at sub-lethal concentrations. Drosophila will be a useful model to study PLA and PLA-modified nanoparticle toxicity, and nanoparticle fate after ingestion. PMID:27108761

  14. Mechanistic Study of the Acid Degradation of Lignin Model Compounds

    SciTech Connect

    Sturgeon, M.; Kim, S.; Chmely, S. C.; Foust, T. D.; Beckham, G. T.

    2012-01-01

    Lignin is a major constituent of biomass, which remains underutilized in selective biomass conversion strategies to renewable fuels and chemicals. Here we are interested in understanding the mechanisms related to the acid deconstruction of lignin with a combined theoretical and experimental approach. Two model dimers with a b-O-4 aryl ether linkage (2-phenoxy-1-phenethanol and 2-phenoxy-1-phenyl-1,3 propanediol) and model dimmers with an a-O-4 aryl ether linkage were synthesized and deconstructed in H2SO4. The major products of the acidolysis of the b-O-4 compounds consisted of phenol and two aldehydes, phenylacetaldehyde and benzaldehyde. Quantum mechanical calculations were employed to elucidate possible deconstruction mechanisms with transition state theory. To confirm proposed mechanisms several possible intermediates were studied under similar acidolysis conditions. Although the resonance time for cleavage was on the order several hours, we have shown that the cleavage of the aryl ether linkage affords phenol and aldehydes. We would next like to utilize our mechanism of aryl ether cleavage in actual lignin.

  15. Dysregulation of bile acid homeostasis in parenteral nutrition mouse model.

    PubMed

    Zhan, Le; Yang, Ill; Kong, Bo; Shen, Jianliang; Gorczyca, Ludwik; Memon, Naureen; Buckley, Brian T; Guo, Grace L

    2016-01-15

    Long-term parenteral nutrition (PN) administration can lead to PN-associated liver diseases (PNALD). Although multiple risk factors have been identified for PNALD, to date, the roles of bile acids (BAs) and the pathways involved in BA homeostasis in the development and progression of PNALD are still unclear. We have established a mouse PN model with IV infusion of PN solution containing soybean oil-based lipid emulsion (SOLE). Our results showed that PN altered the expression of genes involved in a variety of liver functions at the mRNA levels. PN increased liver gene expression of Cyp7a1 and markedly decreased that of Cyp8b1, Cyp7b1, Bsep, and Shp. CYP7A1 and CYP8B1 are important for synthesizing the total amount of BAs and regulating the hydrophobicity of BAs, respectively. Consistently, both the levels and the percentages of primary BAs as well as total non-12α-OH BAs increased significantly in the serum of PN mice compared with saline controls, whereas liver BA profiles were largely similar. The expression of several key liver-X receptor-α (LXRα) target genes involved in lipid synthesis was also increased in PN mouse livers. Retinoid acid-related orphan receptor-α (RORα) has been shown to induce the expression of Cyp8b1 and Cyp7b1, as well as to suppress LXRα function. Western blot showed significantly reduced nuclear migration of RORα protein in PN mouse livers. This study shows that continuous PN infusion with SOLE in mice leads to dysregulation of BA homeostasis. Alterations of liver RORα signaling in PN mice may be one of the mechanisms implicated in the pathogenesis of PNALD. PMID:26564717

  16. Modeling of the acid-leaching process in the preparation of chemical ultraclean coal

    SciTech Connect

    Wang, H.; Wang, Z.

    1995-12-31

    The paper is continued from ``Modeling of the Preparation of Chemical Ultraclean Coal`` presented at 11th Pittsburgh Coal Conference. As to acid-alkali deashing process, acid-leaching is a post-processing for the preparation of ultraclean coal, which can be used to remove chemical products caused by alkali-leaching processing. A soluble model is developed to establish an acid-leaching rate equation, which indicates that model result is compatible well with the experimental data.

  17. Self-etching zinc-doped adhesives improve the potential of caries-affected dentin to be functionally remineralized.

    PubMed

    Toledano, Manuel; Aguilera, Fátima S; Osorio, Estrella; Cabello, Inmaculada; Toledano-Osorio, Manuel; Osorio, Raquel

    2015-01-01

    The aim of this study was to evaluate if mechanical cycling influences bioactivity at the resin-carious dentin interface after bonding with Zn-doped self-etching adhesives. Caries-affected dentin surfaces were bonded with: Clearfil SE bond (SEB), and 10 wt. % ZnO nanoparticles or 2 wt. % ZnCl2 were added into the SEB primer or bonding components. Bonded interfaces were stored during 24 h and then tested or submitted to mechanical loading. Microtensile bond strength was assessed. Debonded dentin surfaces were studied by field emission scanning electron microscopy. Remineralization of the bonded interfaces was evaluated through nanohardness (Hi) and Young's modulus (Ei), Raman spectroscopy/cluster analysis, and Masson's trichrome staining technique. New precipitation of minerals composed of zinc-base salts and multiple Zn-rich phosphate deposits was observed in samples infiltrated with the Zn-doped adhesives. At the hybrid layer, specimens treated with ZnO incorporated in the primer (SEB·P-ZnO), after load cycling, attained the highest Ei and Hi. Load cycling increased Ei at the bottom of the hybrid layer when both, SEB undoped and SEB with ZnCl2 included in the bonding (SEB·Bd-ZnCl2), were used. ZnO incorporated in the primer promoted an increase in height of the phosphate and carbonate peaks, crystallinity, relative mineral concentration, and lower collagen crosslinking. ZnCl2 included in the bonding attained similar results, but relative mineral concentration decreased, associated to higher crosslinking and restricted collagen maturation. In general, a substantial restoration of the mechanical properties of caries-affected dentin substrata occurred when SEB-Zn doped adhesives were used and load cycled was applied, leading to functional and biochemical remineralization. PMID:26178264

  18. Reactive Transport Modeling of Acid Gas Generation and Condensation

    SciTech Connect

    G. Zhahg; N. Spycher; E. Sonnenthal; C. Steefel

    2005-01-25

    Pulvirenti et al. (2004) recently conducted a laboratory evaporation/condensation experiment on a synthetic solution of primarily calcium chloride. This solution represents one potential type of evaporated pore water at Yucca Mountain, Nevada, a site proposed for geologic storage of high-level nuclear waste. These authors reported that boiling this solution to near dryness (a concentration factor >75,000 relative to actual pore waters) leads to the generation of acid condensate (pH 4.5) presumably due to volatilization of HCl (and minor HF and/or HNO{sub 3}). To investigate the various processes taking place, including boiling, gas transport, and condensation, their experiment was simulated by modifying an existing multicomponent and multiphase reactive transport code (TOUGHREACT). This code was extended with a Pitzer ion-interaction model to deal with high ionic strength. The model of the experiment was set-up to capture the observed increase in boiling temperature (143 C at {approx}1 bar) resulting from high concentrations of dissolved salts (up to 8 m CaCl{sub 2}). The computed HCI fugacity ({approx} 10{sup -4} bars) generated by boiling under these conditions is not sufficient to lower the pH of the condensate (cooled to 80 and 25 C) down to observed values unless the H{sub 2}O mass fraction in gas is reduced below {approx}10%. This is because the condensate becomes progressively diluted by H{sub 2}O gas condensation. However, when the system is modeled to remove water vapor, the computed pH of instantaneous condensates decreases to {approx}1.7, consistent with the experiment (Figure 1). The results also show that the HCl fugacity increases, and calcite, gypsum, sylvite, halite, MgCl{sub 2}4H{sub 2}O and CaCl{sub 2} precipitate sequentially with increasing concentration factors.

  19. Lipoteichoic Acid in Streptomyces hygroscopicus: Structural Model and Immunomodulatory Activities

    PubMed Central

    Cot, Marlène; Ray, Aurélie; Gilleron, Martine; Vercellone, Alain; Larrouy-Maumus, Gérald; Armau, Elise; Gauthier, Sophie; Tiraby, Gérard; Puzo, Germain; Nigou, Jérôme

    2011-01-01

    Gram positive bacteria produce cell envelope macroamphiphile glycopolymers, i.e. lipoteichoic acids or lipoglycans, whose functions and biosynthesis are not yet fully understood. We report for the first time a detailed structure of lipoteichoic acid isolated from a Streptomyces species, i.e. Streptomyces hygroscopicus subsp. hygroscopicus NRRL 2387T. Chemical, MS and NMR analyses revealed a polyglycerolphosphate backbone substituted with α-glucosaminyl and α-N-acetyl-glucosaminyl residues but devoid of any amino-acid substituent. This structure is very close, if not identical, to that of the wall teichoic acid of this organism. These data not only contribute to the growing recognition that lipoteichoic acid is a cell envelope component of Gram positive Actinobacteria but also strongly support the recently proposed hypothesis of an overlap between the pathways of lipoteichoic acid and wall teichoic acid synthesis in these bacteria. S. hygroscopicus lipoteichoic acid induced signalling by human innate immune receptor TLR2, confirming its role as a microbe-associated molecular pattern. Its activity was partially dependant on TLR1, TLR6 and CD14. Moreover, it stimulated TNF-α and IL-6 production by a human macrophage cell line to an extent similar to that of Staphylococcus aureus lipoteichoic acid. These results provide new clues on lipoteichoic acid structure/function relationships, most particularly on the role of the polyglycerolphosphate backbone substituents. PMID:22028855

  20. Of Mental Models, Assumptions and Heuristics: The Case of Acids and Acid Strength

    ERIC Educational Resources Information Center

    McClary, LaKeisha Michelle

    2010-01-01

    This study explored what cognitive resources (i.e., units of knowledge necessary to learn) first-semester organic chemistry students used to make decisions about acid strength and how those resources guided the prediction, explanation and justification of trends in acid strength. We were specifically interested in the identifying and…

  1. The pharmacokinetics of glycyrrhizic acid evaluated by physiologically based pharmacokinetic modeling.

    PubMed

    Ploeger, B; Mensinga, T; Sips, A; Seinen, W; Meulenbelt, J; DeJongh, J

    2001-05-01

    Glycyrrhizic acid is widely applied as a sweetener in food products and chewing tobacco. In addition, it is of clinical interest for possible treatment of chronic hepatitis C. In some highly exposed subjects, side effects such as hypertension and symptoms associated with electrolyte disturbances have been reported. To analyze the relationship between the pharmacokinetics of glycyrrhizic acid in its toxicity, the kinetics of glycyrrhizic acid and its biologically active metabolite glycyrrhetic acid were evaluated. Glycyrrhizic acid is mainly absorbed after presystemic hydrolysis as glycyrrhetic acid. Because glycyrrhetic acid is a 200-1000 times more potent inhibitor of 11-beta-hydroxysteroid dehydrogenase compared to glycyrrhizic acid, the kinetics of glycyrrhetic acid are relevant in a toxicological perspective. Once absorbed, glycyrrhetic acid is transported, mainly taken up into the liver by capacity-limited carriers, where it is metabolized into glucuronide and sulfate conjugates. These conjugates are transported efficiently into the bile. After outflow of the bile into the duodenum, the conjugates are hydrolyzed to glycyrrhetic acid by commensal bacteria; glycyrrhetic acid is subsequently reabsorbed, causing a pronounced delay in the terminal plasma clearance. Physiologically based pharmacokinetic modeling indicated that, in humans, the transit rate of gastrointestinal contents through the small and large intestines predominantly determines to what extent glycyrrhetic acid conjugates will be reabsorbed. This parameter, which can be estimated noninvasively, may serve as a useful risk estimator for glycyrrhizic-acid-induced adverse effects, because in subjects with prolonged gastrointestinal transit times, glycyrrhetic acid might accumulate after repeated intake. PMID:11495500

  2. Discrimination of acidic and alkaline enzyme using Chou's pseudo amino acid composition in conjunction with probabilistic neural network model.

    PubMed

    Khan, Zaheer Ullah; Hayat, Maqsood; Khan, Muazzam Ali

    2015-01-21

    Enzyme catalysis is one of the most essential and striking processes among of all the complex processes that have evolved in living organisms. Enzymes are biological catalysts, which play a significant role in industrial applications as well as in medical areas, due to profound specificity, selectivity and catalytic efficiency. Refining catalytic efficiency of enzymes has become the most challenging job of enzyme engineering, into acidic and alkaline. Discrimination of acidic and alkaline enzymes through experimental approaches is difficult, sometimes impossible due to lack of established structures. Therefore, it is highly desirable to develop a computational model for discriminating acidic and alkaline enzymes from primary sequences. In this study, we have developed a robust, accurate and high throughput computational model using two discrete sample representation methods Pseudo amino acid composition (PseAAC) and split amino acid composition. Various classification algorithms including probabilistic neural network (PNN), K-nearest neighbor, decision tree, multi-layer perceptron and support vector machine are applied to predict acidic and alkaline with high accuracy. 10-fold cross validation test and several statistical measures namely, accuracy, F-measure, and area under ROC are used to evaluate the performance of the proposed model. The performance of the model is examined using two benchmark datasets to demonstrate the effectiveness of the model. The empirical results show that the performance of PNN in conjunction with PseAAC is quite promising compared to existing approaches in the literature so for. It has achieved 96.3% accuracy on dataset1 and 99.2% on dataset2. It is ascertained that the proposed model might be useful for basic research and drug related application areas. PMID:25452135

  3. Distribution of proton dissociation constants for model humic and fulvic acid molecules.

    PubMed

    Atalay, Yasemin B; Carbonaro, Richard F; Di Toro, Dominic M

    2009-05-15

    The intrinsic proton binding constants of 10 model humic acid and six model fulvic acid molecules are calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC). The accuracy of the SPARC calculations is examined using estimated microscopic binding constants of various small organic acids. An equimolar mixture of the appropriate hypothetical molecules is used as a representation of soil and aqueous humic acid and fulvic acid. The probability distributions of the mixture microscopic proton binding constants and the intrinsic proton binding constants in the metal speciation models WHAM V and WHAM VI (Windermere humic aqueous models) are compared. The idea is to assess the predictive value of the molecular mixture models as representations of heterogeneous natural organic matter. For aqueous humic and fulvic acids, the results are comparable to the WHAM distribution. For soil humic acid, the WHAM probability distribution is less acidic for the carboxylic sites but similar to that of the phenolic sites. Computations made using the WHAM molecular distributions and WHAM VI are comparable to titration data for Suwannee River fulvic acid. These results suggest that mixture molecular models can be used to investigate and predict the binding of metal cations to humic and fulvic acids. PMID:19544864

  4. Statistical modeling of ammonia absorption in an acid spray scrubber

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The use of acid spray wet scrubbers for recovering ammonia (NH3) emissions is promising due to its high NH3 removal efficiency, simplicity in design, and minimal pressure drop contribution on fans. An experimental study was conducted to evaluate the performance of a lab-optimised acid spray scrubber...

  5. A modeling study on acid rain and recommended emission control strategies in China

    NASA Astrophysics Data System (ADS)

    Wang, T. J.; Jin, L. S.; Li, Z. K.; Lam, K. S.

    This paper presents a brief description of the sources and characteristics of air pollution in China, documenting acid rain aggravation and its regional distribution in the past years. Simulation of SO 2 ground-level concentration and sulfur deposition in 1995 was performed with the Nanjing University developed acid deposition model system (NJUADMS) and compared with the national observations and the model output of the RAINS-ASIA. Furthermore, the acid rain control policy and its countermeasures adopted for the country are presented.

  6. Modeling three-dimensional network formation with an atomic lattice model: Application to silicic acid polymerization

    NASA Astrophysics Data System (ADS)

    Jin, Lin; Auerbach, Scott M.; Monson, Peter A.

    2011-04-01

    We present an atomic lattice model for studying the polymerization of silicic acid in sol-gel and related processes for synthesizing silica materials. Our model is based on Si and O atoms occupying the sites of a body-centered-cubic lattice, with all atoms arranged in SiO4 tetrahedra. This is the simplest model that allows for variation in the Si-O-Si angle, which is largely responsible for the versatility in silica polymorphs. The model describes the assembly of polymerized silica structures starting from a solution of silicic acid in water at a given concentration and pH. This model can simulate related materials—chalcogenides and clays—by assigning energy penalties to particular ring geometries in the polymerized structures. The simplicity of this approach makes it possible to study the polymerization process to higher degrees of polymerization and larger system sizes than has been possible with previous atomistic models. We have performed Monte Carlo simulations of the model at two concentrations: a low density state similar to that used in the clear solution synthesis of silicalite-1, and a high density state relevant to experiments on silica gel synthesis. For the high concentration system where there are NMR data on the temporal evolution of the Qn distribution, we find that the model gives good agreement with the experimental data. The model captures the basic mechanism of silica polymerization and provides quantitative structural predictions on ring-size distributions in good agreement with x-ray and neutron diffraction data.

  7. [The possibility of increasing the tooth enamel caries in children and adolescents through an integrated remineralizes fluoropolymer coatings with tricalcium phosphate].

    PubMed

    Ippolitov, Yu A; Rusanova, T A; Garkavets, S A; Ippolitov, I Yu; Aleshia, E O; Plotnikova, Ja A

    2015-01-01

    In the survey we conducted a prospective cohort oral 138 children and adolescents living in the same environmental conditions. To study the effect of the complex representation remineralizes fluorine-containing tricalcium phosphate coating for the prevention of caries-the process in childhood, all surveyed were divided into 3 groups with high, medium and low enough average caries based on clinical and laboratory examination. The authors found a 7-fold the efficiency of preventive measures in the group with sufficient average caries and 5 times the efficiency in the group with low average caries in relation to subgroups where remineralizes-present fluorine-containing coating with tricalcium phosphate is not applicable. Furthermore, it was found that the accumulation of fluorine occurs only in a surface layer of the enamel within 100 micrometers. PMID:26953436

  8. ModelOMatic: fast and automated model selection between RY, nucleotide, amino acid, and codon substitution models.

    PubMed

    Whelan, Simon; Allen, James E; Blackburne, Benjamin P; Talavera, David

    2015-01-01

    Molecular phylogenetics is a powerful tool for inferring both the process and pattern of evolution from genomic sequence data. Statistical approaches, such as maximum likelihood and Bayesian inference, are now established as the preferred methods of inference. The choice of models that a researcher uses for inference is of critical importance, and there are established methods for model selection conditioned on a particular type of data, such as nucleotides, amino acids, or codons. A major limitation of existing model selection approaches is that they can only compare models acting upon a single type of data. Here, we extend model selection to allow comparisons between models describing different types of data by introducing the idea of adapter functions, which project aggregated models onto the originally observed sequence data. These projections are implemented in the program ModelOMatic and used to perform model selection on 3722 families from the PANDIT database, 68 genes from an arthropod phylogenomic data set, and 248 genes from a vertebrate phylogenomic data set. For the PANDIT and arthropod data, we find that amino acid models are selected for the overwhelming majority of alignments; with progressively smaller numbers of alignments selecting codon and nucleotide models, and no families selecting RY-based models. In contrast, nearly all alignments from the vertebrate data set select codon-based models. The sequence divergence, the number of sequences, and the degree of selection acting upon the protein sequences may contribute to explaining this variation in model selection. Our ModelOMatic program is fast, with most families from PANDIT taking fewer than 150 s to complete, and should therefore be easily incorporated into existing phylogenetic pipelines. ModelOMatic is available at https://code.google.com/p/modelomatic/. PMID:25209223

  9. [Study of antioxidant and membrane activity of rosmarinic acid using different model systems].

    PubMed

    Popov, A M; Osipov, A N; Korepanova, E A; Krivoshapko, O N; Artiukov, A A

    2013-01-01

    Rosmarinic acid is found in many species of different families of higher plants and its chemical structure is phenol propanoid with various biological activity. In this paper, we conducted a comparative study of antioxidant (radical-scavenging) properties of rosmarinic acid in systems of 2,2'-azo-bis(2-methylpropionamidin)dihydrochloride-luminol and hemoglobin-hydrogen peroxide-lu- minol, determined its protective potential in preventing peroxidation of linoleic acid, and evaluated the effect on the permeability of planar bilayer lipid membranes. Linoleic acid peroxidation was assessed by iron-thiocyanate method. In these studies, trolox was used as a reference antioxidant, and ascorbic acid, and dihydroquercetin were taken as standards. Rosmarinic acid is significantly superior to trolox, ascorbic acid and dihydroquercetin in the tests for antioxidant activity in the systems studied, as well as in inhibition of linoleic acid peroxidation. According to their activity the investigated substances can be arranged in the following order: rosmarinic acid > dihydroquercetin trolox > ascorbic acid. Rosmarinic acid does not cause significant changes in the permeability of planar bilayer membranes in a dose range of 0.5 to 10 mkg/mL. Antioxidant activity of rosmarinic acid is due to the neutralization of reactive oxygen species and/or luminol radicals generated in model systems. The observed features of the antioxidant and membrane activity of rosmarinic acid, which may underlie the previously mentioned pharmacological effects are discussed. PMID:25481945

  10. [Study of antioxidant and membrane activity of rosmarinic acid using different model systems].

    PubMed

    2013-01-01

    Rosmarinic acid is found in many species of different families of higher plants and its chemical structure is phenol propanoid with various biological activity. In this paper, we conducted a comparative study of antioxidant (radical-scavenging) properties of rosmarinic acid in systems of 2,2'-azo-bis(2-methylpropionamidin)dihydrochloride-luminol and hemoglobin-hydrogen peroxide-lu- minol, determined its protective potential in preventing peroxidation of linoleic acid, and evaluated the effect on the permeability of planar bilayer lipid membranes. Linoleic acid peroxidation was assessed by iron-thiocyanate method. In these studies, trolox was used as a reference antioxidant, and ascorbic acid, and dihydroquercetin were taken as standards. Rosmarinic acid is significantly superior to trolox, ascorbic acid and dihydroquercetin in the tests for antioxidant activity in the systems studied, as well as in inhibition of linoleic acid peroxidation. According to their activity the investigated substances can be arranged in the following order: rosmarinic acid > dihydroquercetin trolox > ascorbic acid. Rosmarinic acid does not cause significant changes in the permeability of planar bilayer membranes in a dose range of 0.5 to 10 mkg/mL. Antioxidant activity of rosmarinic acid is due to the neutralization of reactive oxygen species and/or luminol radicals generated in model systems. The observed features of the antioxidant and membrane activity of rosmarinic acid, which may underlie the previously mentioned pharmacological effects are discussed. PMID:25508797

  11. Phenolic acids from wheat show different absorption profiles in plasma: a model experiment with catheterized pigs.

    PubMed

    Nørskov, Natalja P; Hedemann, Mette S; Theil, Peter K; Fomsgaard, Inge S; Laursen, Bente B; Knudsen, Knud Erik Bach

    2013-09-18

    The concentration and absorption of the nine phenolic acids of wheat were measured in a model experiment with catheterized pigs fed whole grain wheat and wheat aleurone diets. Six pigs in a repeated crossover design were fitted with catheters in the portal vein and mesenteric artery to study the absorption of phenolic acids. The difference between the artery and the vein for all phenolic acids was small, indicating that the release of phenolic acids in the large intestine was not sufficient to create a porto-arterial concentration difference. Although, the porto-arterial difference was small, their concentrations in the plasma and the absorption profiles differed between cinnamic and benzoic acid derivatives. Cinnamic acids derivatives such as ferulic acid and caffeic acid had maximum plasma concentration of 82 ± 20 and 200 ± 7 nM, respectively, and their absorption profiles differed depending on the diet consumed. Benzoic acid derivatives showed low concentration in the plasma (<30 nM) and in the diets. The exception was p-hydroxybenzoic acid, with a plasma concentration (4 ± 0.4 μM), much higher than the other plant phenolic acids, likely because it is an intermediate in the phenolic acid metabolism. It was concluded that plant phenolic acids undergo extensive interconversion in the colon and that their absorption profiles reflected their low bioavailability in the plant matrix. PMID:23971623

  12. An experimental and modeling study of humic acid concentration effect on H(+) binding: Application of the NICA-Donnan model.

    PubMed

    Vidali, Roza; Remoundaki, Emmanouela; Tsezos, Marios

    2009-11-15

    Humic substances are the most abundant components of the colloidal and the dissolved fraction of natural organic matter (NOM) and they are characterized by a strong binding capacity for both metals and organic pollutants, affecting their mobility and bioavailability. The understanding of the humic acidic character is the first necessary step for the study of the mechanisms of binding of other positively charged soluble metal species by humic molecules. The present work, which constitutes part of the Ph.D. thesis of Roza Vidali, reports results on the influence of the concentration of humic acids on the binding of protons obtained through both an experimental and a modeling approach. A reference purified peat humic acid (PPHA) isolated by the International Humic Substances Society (IHSS) and a humic acid from a Greek soil (GHA) were experimentally studied at various humic acid concentrations, ranging from 20 to 200mgL(-1). The proton binding isotherms obtained at different humic acid concentrations have shown that proton binding is dependent on the concentration of both humic acids. Proton binding experimental data were fitted to the NICA-Donnan model and the model parameter values were calculated for humic acid concentrations of 20 and >or=100mgL(-1). The results obtained for the NICA-Donnan parameters at humic acid concentrations >or=100mgL(-1) are in excellent agreement with those reported in the literature. However, these model parameter values cannot be used for modeling and predicting cation binding in natural aquatic systems, where humic acid concentrations are much lower. Two sets of the NICA-Donnan parameters are reported: one for humic acid concentrations of >or=100mgL(-1) and one for humic acid concentration of 20mgL(-1). The significance of the parameters values for each concentration level is also discussed. PMID:19744666

  13. Effects of calcium salts of acidic monomers on mineral induction of phosphoprotein immobilized to agarose beads.

    PubMed

    Ito, Shuichi; Iijima, Masahiro; Motai, Fumiko; Mizoguchi, Itaru; Saito, Takashi

    2012-10-01

    The aim of this study is to evaluate the mineralizing potential of acidic monomers and their calcium salts for mineralization, using an in vitro mineral induction model. Phosvitin (PV) was used as a model phosphoprotein in this study. PV was immobilized on agarose beads with divinyl sulfone. Five aliquots of agarose-immobilized PV, acidic monomers, and their calcium salts were incubated in mineralizing solution at various concentrations. The PV beads and acidic monomers were incubated at 37°C. Samples were taken at several time points during the incubation. Then, the agarose beads were analyzed for bound calcium by atomic absorption spectrometry. The mineral formed on the agarose beads was identified as an apatite by microarea X-ray diffraction. Additionally, the specimens were observed using scanning electron microscopy (SEM). Mineral induction time decreased with increasing solution saturation. 4-METCa salt [calcium salt of 4-methacryloxyethyl trimellitate (CMET)] significantly reduced the mineral induction time. Using these data, the interfacial tension for mineral induction of PV and CMET was determined to be 90.1 and 92.7 ergs/cm(2), respectively. The mineral induced in each specimen after incubation for 24 h was identified by its X-ray diffraction pattern as apatite. SEM observation showed that lath-shaped crystals were formed on the surfaces of the CMET. We conclude that CMET could play a role in dentin remineralization. PMID:22623052

  14. Effects of caffeic acid on learning deficits in a model of Alzheimer's disease.

    PubMed

    Wang, Yunliang; Wang, Yutong; Li, Jinfeng; Hua, Linlin; Han, Bing; Zhang, Yuzhen; Yang, Xiaopeng; Zeng, Zhilei; Bai, Hongying; Yin, Honglei; Lou, Jiyu

    2016-09-01

    Caffeic acid is a type of phenolic acid and organic acid. It is found in food (such as tomatoes, carrots, strawberries, blueberries and wheat), beverages (such as wine, tea, coffee and apple juice) as well as Chinese herbal medicines. In the present study, we examined the effects of caffeic acid on learning deficits in a rat model of Alzheimer's disease (AD). The rats were randomly divided into three groups: i) control group, ii) AD model group and iii) caffeic acid group. Caffeic acid significantly rescued learning deficits and increased cognitive function in the rats with AD as demonstrated by the Morris water maze task. Furthermore, caffeic acid administration resulted in a significant decrease in acetylcholinesterase activity and nitrite generation in the rats with AD compared with the AD model group. Furthermore, caffeic acid suppressed oxidative stress, inflammation, nuclear factor‑κB‑p65 protein expression and caspase‑3 activity as well as regulating the protein expression of p53 and phosphorylated (p-)p38 MAPK expression in the rats with AD. These experimental results indicate that the beneficial effects of caffeic acid on learning deficits in a model of AD were due to the suppression of oxidative stress and inflammation through the p38 MAPK signaling pathway. PMID:27430591

  15. Ozonolysis mechanism of lignin model compounds and microbial treatment of organic acids produced.

    PubMed

    Nakamura, Y; Daidai, M; Kobayashi, F

    2004-01-01

    Treatment methods comprising ozonolysis and microbial treatment of lignin discharged from the pulp manufacture industries were investigated by using a sulfite pulp wastewater and a lignin model compound, i.e. sodium lignosulfonate. Dynamic behaviors for the formations of intermediate derivatives such as muconic acid, maleic acid, and oxalic acid produced from the ozonolysis of sulfite pulp wastewater were observed from data of UV absorption at 280 nm by a spectrophotometer and at 210 nm by high performance liquid chromatography. The microorganisms that were isolated by the enrichment culture method were used to degrade the organic acids such as oxalic acid and acetic acid. Time courses of biological degradation of these organic acids indicated diauxic growth, which was found in a culture with mixed substrates. In the treatment of sodium lignosulfonate, the ozonolysis and microbial treatment using activated sludge converted sodium lignosulfonate into carbon dioxide and water almost completely. PMID:15461411

  16. Kinetics of hydrolysis of PET powder in nitric acid by a modified shrinking-core model

    SciTech Connect

    Yoshioka, Toshiaki; Okayama, Nobuchika; Okuwaki, Akitsugu

    1998-02-01

    Poly(ethylene terephthalate) (PET) powder from waste bottles was degraded at atmospheric pressure in 7--13 M nitric acid at 70--100 C for 72 h, to clarify the mechanism of a feed stock recycling process. Terephthalic acid (TPA) and ethylene glycol (EG) were produced by the acid-catalyzed heterogeneous hydrolysis of PET in nitric acid, and the resulting EG was simultaneously oxidized to oxalic acid. The kinetics of the hydrolysis of PET in nitric acid could be explained by a modified shrinking core model of chemical reaction control, in which the effective surface area is proportional to the degree of unreacted PET, affected by the deposition of the product TPA. The apparent rate constant was inversely proportional to particle size and to the concentration of the nitric acid. The activation energy of the reaction was 101.3 kJ/mol.

  17. MODELING IMPACTS OF ACID PRECIPITATION FOR NORTHEASTERN MINNESOTA

    EPA Science Inventory

    The acidification of lakes and streams due to acid precipitation has been documented in southern Sweden and Norway, the northeastern United States and southern Ontario. Geochemistry and regional lithology are recognized to be important factors in the susceptibility of lake ecosys...

  18. Statistical modeling of correlatively expressed functional amino acids in maize

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Modern maize breeding and selection for large starchy kernels may have contributed to reduced contents of essential amino acids which represents a serious nutritional problem for humans and animals. A large number (1,348) of germplasm accessions belonging to 13 populations and classified into four h...

  19. COLLABORATIVE EFFORT TO MODEL PLANT RESPONSE TO ACIDIC RAIN

    EPA Science Inventory

    Radish plants were exposed three times per week to simulated acidic rain at pH values of 2.6 to 5.4 over the course of four weeks in trials performed at Argonne, IL; Ithaca & Upton, NY; Corvallis, OR; Oak Ridge, TN; and Toronto, Canada. niform genotype, soil media and planting te...

  20. Modeling aqueous ozone/UV process using oxalic acid as probe chemical.

    PubMed

    Garoma, Temesgen; Gurol, Mirat D

    2005-10-15

    A kinetic model that describes the removal of organic pollutants by an ozone/UV process is described. Oxalic acid, which reacts with a very low rate constant with ozone and relatively high rate constant with hydroxyl radical (OH*), was used as the probe chemical to model the process. The model was verified by experimental data on concentrations of oxalic acid and hydrogen peroxide (H202) under various experimental conditions, i.e., ozone gas dosage, UV light intensity, and varying oxalic acid concentrations. PMID:16295862

  1. Effect of fluoride varnishes containing tri-calcium phosphate sources on remineralization of initial primary enamel lesions.

    PubMed

    Rirattanapong, Praphasri; Vongsavan, Kadkao; Saengsirinavin, Chavengkiat; Pornmahala, Tuenjai

    2014-03-01

    The aim of this study was to evaluate the effect of fluoride varnishes containing tri-calcium phosphate on remineralization of primary enamel lesions. Forty-eight sound primary incisors were coated with nail varnish, leaving two 1 x 1 mm windows before being placed in a demineralizing solution for four days. After demineralization, all the specimens were coated with nail varnish over one of the windows and were randomly assigned to one of four groups: Group A: deionized water; Group B: Duraphat Fluoride Varnish; Group C: Clinpro White Varnish; Group D: TCP-fluoride varnish. Polarized light microscopy was used to evaluate initial lesion depth and after a 7-day pH cycle. Lesion depth was measured using a computerized method with the Image-Pro Plus Program. The differences in mean lesion depths were compared among the groups using the One-Way ANOVA and Tukey's multiple comparison tests at a 95% confidence interval. Group A had a significant increase in lesion depth compared to the other groups. No significant differences were found among Groups B, C and D. We concluded fluoride varnishes containing tri-calcium phosphate inhibit progression of initial primary enamel lesions, and the brands tested were not significantly different from each other in efficacy. PMID:24968692

  2. Integrated assessment of acid deposition impacts using reduced-form modeling. Final report

    SciTech Connect

    Sinha, R.; Small, M.J.

    1996-05-01

    Emissions of sulfates and other acidic pollutants from anthropogenic sources result in the deposition of these acidic pollutants on the earth`s surface, downwind of the source. These pollutants reach surface waters, including streams and lakes, and acidify them, resulting in a change in the chemical composition of the surface water. Sometimes the water chemistry is sufficiently altered so that the lake can no longer support aquatic life. This document traces the efforts by many researchers to understand and quantify the effect of acid deposition on the water chemistry of populations of lakes, in particular the improvements to the MAGIC (Model of Acidification of Groundwater in Catchments) modeling effort, and describes its reduced-form representation in a decision and uncertainty analysis tool. Previous reduced-form approximations to the MAGIC model are discussed in detail, and their drawbacks are highlighted. An improved reduced-form model for acid neutralizing capacity is presented, which incorporates long-term depletion of the watershed acid neutralization fraction. In addition, improved fish biota models are incorporated in the integrated assessment model, which includes reduced-form models for other physical and chemical processes of acid deposition, as well as the resulting socio-economic and health related effects. The new reduced-form lake chemistry and fish biota models are applied to the Adirondacks region of New York.

  3. U.S. EPA WORKSHOP TO DEVELOP A SIMPLE MODEL FOR ACID DEPOSITION

    EPA Science Inventory

    The Acid Deposition Planning Staff in the Office of Acid Deposition/EPA requested that the Atmospheric Sciences Research Laboratory undertake the development of a low-computational-demanding model suitable for educational use in understanding the linear or non-linear nature of th...

  4. PERFORMANCE AND MODELING OF A HOT POTASSIUM CARBONATE ACID GAS REMOVAL SYSTEM IN TREATING COAL GAS

    EPA Science Inventory

    The report discusses the performance and modeling of a hot potassium carbonate (K2CO3) acid gas removal system (AGRS) in treating coal gas. Aqueous solutions of K2CO3, with and without amine additive, were used as the acid gas removal solvent in the Coal Gasification/Gas Cleaning...

  5. Bilayer Structure and Lipid Dynamics in a Model Stratum Corneum with Oleic Acid

    SciTech Connect

    Hoopes, Matthew I.; Noro, Massimo G.; Longo, Marjorie L.; Faller, Roland

    2011-03-31

    The stratum corneum is the uppermost layer of the skin and acts as a barrier to keep out contaminants and retain moisture. Understanding the molecular structure and behavior of this layer will provide guidance for optimizing its biological function. In this study we use a model mixture comprised of equimolar portions of ceramide NS (24:0), lignoceric acid, and cholesterol to model the effect of the addition of small amounts of oleic acid to the bilayer at 300 and 340 K. Five systems at each temperature have been simulated with concentrations between 0 and 0.1 mol % oleic acid. Our major finding is that subdiffusive behavior over the 200 ns time scale is evident in systems at 340 K, with cholesterol diffusion being enhanced with increased oleic acid. Importantly, cholesterol and other species diffuse faster when radial densities indicate nearest neighbors include more cholesterol. We also find that, with the addition of oleic acid, the bilayer midplane and interfacial densities are reduced and there is a 3% decrease in total thickness occurring mostly near the hydrophilic interface at 300 K with reduced overall density at 340 K. Increased interdigitation occurs independent of oleic acid with a temperature increase. Slight ordering of the long non-hydroxy fatty acid of the ceramide occurs near the hydrophilic interface as a function of the oleic acid concentration, but no significant impact on hydrogen bonding is seen in the chosen oleic acid concentrations.

  6. Coarse-Grained Modeling of Nucleic Acids Using Anisotropic Gay-Berne and Electric Multipole Potentials.

    PubMed

    Li, Guohui; Shen, Hujun; Zhang, Dinglin; Li, Yan; Wang, Honglei

    2016-02-01

    In this work, we attempt to apply a coarse-grained (CG) model, which is based on anisotropic Gay-Berne and electric multipole (EMP) potentials, to the modeling of nucleic acids. First, a comparison has been made between the CG and atomistic models (AMBER point-charge model) in the modeling of DNA and RNA hairpin structures. The CG results have demonstrated a good quality in maintaining the nucleic acid hairpin structures, in reproducing the dynamics of backbone atoms of nucleic acids, and in describing the hydrogen-bonding interactions between nucleic acid base pairs. Second, the CG and atomistic AMBER models yield comparable results in modeling double-stranded DNA and RNA molecules. It is encouraging that our CG model is capable of reproducing many elastic features of nucleic acid base pairs in terms of the distributions of the interbase pair step parameters (such as shift, slide, tilt, and twist) and the intrabase pair parameters (such as buckle, propeller, shear, and stretch). Finally, The GBEMP model has shown a promising ability to predict the melting temperatures of DNA duplexes with different lengths. PMID:26717419

  7. A preliminary evaluation of volcanic rock powder for application in agriculture as soil a remineralizer.

    PubMed

    Ramos, Claudete G; Querol, Xavier; Oliveira, Marcos L S; Pires, Karen; Kautzmann, Rubens M; Oliveira, Luis F S

    2015-04-15

    Mineralogical and geochemical characteristics of volcanic rock residue, from a crushing plant in the Nova Prata Mining District, State of Rio Grande do Sul (RS), Brazil, in this work named rock powder, were investigated in view of its potential application as soil ammendment in agriculture. Abaut 52,400 m(3) of mining waste is generated annually in the city of Nova Prata without a proper disposal. The nutrients potentially available to plants were evaluated through leaching laboratory tests. Nutrient leaching tests were performed in Milli-Q water; citric acid solution 1% and 2% (AC); and oxalic acid solution 1% and 5% (AO). The bulk and leachable contents of 57 elements were determined by inductively coupled plasma mass spectrometry (ICP-MS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES). Mining waste were made up by CaO, K2O, SiO2, Al2O3, Fe2O3, and P2O5. The analysis by X-ray diffraction (XRD) showed the major occurence of quartz, anorthite, cristobalite, sanidine, and augite. The water leachable concentrations of all elements studied were lower than 1.0mg/kg, indicating their low solubility. Leaching tests in acidic media yield larger leachable fractions for all elements being studied are in the leachate of the AO 1%. These date usefulness of volcanic rock powder as potential natural fertilizer in agriculture in the mining district in Nova Prata, Rio Grande do Sul, Brazil to reduce the use of chemical fertilizers. PMID:25638652

  8. Model for a surface film of fatty acids on rain water and aerosol particles

    NASA Astrophysics Data System (ADS)

    Seidl, Winfried

    Organic compounds with polar groups can form films on the water surface which lower the surface tension and may hinder the transport of water vapor and trace gases through the interface. A model is presented which describes in detail surface films formed by fatty acids. The model has been applied to measured concentrations of fatty acids on rain water and atmospheric aerosol particles. In most cases only a diluted film has been calculated which does not affect their physical and chemical properties. The exception was a clean region in the western USA, where the fatty acid concentrations are sufficiently high to form a dense film on atmospheric aerosol particles. An algorithm for the identification of the sources of fatty acids was developed. It showed leaf abrasion or biomass burning as a major source of fatty acids in the western USA.

  9. A PHYSIOLOGICALLY BASED PHARMACOKINETIC (PBPK) MODEL FOR intravenous and ingested DIMETHYLARSINIC ACID (DMAV) IN MICE.

    EPA Science Inventory

    A physiologically based pharmacokinetic (PBPK) model for the organoarsenical dimethylarsinic acid (DMA(V)) was developed in mice. The model was calibrated using tissue time course data from multiple tissues in mice administered DMA(V) intravenously. The final model structure was ...

  10. Evaluation of toxic effects of several carboxylic acids on bacterial growth by toxicodynamic modelling

    PubMed Central

    2011-01-01

    Background Effects of organic acids on microbial fermentation are commonly tested in investigations about metabolic behaviour of bacteria. However, they typically provide only descriptive information without modelling the influence of acid concentrations on bacterial kinetics. Results We developed and applied a mathematical model (secondary model) to capture the toxicological effects of those chemicals on kinetic parameters that define the growth of bacteria in batch cultures. Thus, dose-response kinetics were performed with different bacteria (Leuconostoc mesenteroides, Carnobacterium pisicola, Escherichia coli, Bacillus subtilis and Listonella anguillarum) exposed at increasing concentrations of individual carboxylic acids (formic, acetic, propionic, butyric and lactic). In all bioassays the acids affected the maximum bacterial load (Xm) and the maximum growth rate (vm) but only in specific cases the lag phase (λ) was modified. Significance of the parameters was always high and in all fermentations the toxicodynamic equation was statistically consistent and had good predictability. The differences between D and L-lactic acid effects were significant for the growth of E. coli, L. mesenteroides and C. piscicola. In addition, a global parameter (EC50,τ) was used to compare toxic effects and provided a realistic characterization of antimicrobial agents using a single value. Conclusions The effect of several organic acids on the growth of different bacteria was accurately studied and perfectly characterized by a bivariate equation which combines the basis of dose-response theory with microbial growth kinetics (secondary model). The toxicity of carboxylic acids was lower with the increase of the molecular weight of these chemicals. PMID:22118421

  11. Kinetics of color development of melanoidins formed from fructose/amino acid model systems.

    PubMed

    Echavarría, A P; Pagán, J; Ibarz, A

    2014-03-01

    The formation of soluble melanoidins from a single combination of sugar (fructose) and amino acid model systems were evaluated kinetically. The selected amino acids, commonly found in apple juice and highly reactive in the Maillard reaction, were asparagine, aspartic acid, and glutamic acid. The effect of these reagents and the treatment at different temperatures (50 , 85 , and 100 ) during 96 h on the color intensity of the melanoidin formed was measured by absorbance at different wavelengths (280, 325, 405, and 420 nm). The absorbance of the melanoidin formed from all model systems was located on the wavelength of 405 nm, that is, the area of the visible spectrum close to the UV region. The color of the melanoidins was directly measured using the CIELAB color space system. A first-order kinetic model was applied to the evolution of the ΔE * (color difference) and L * (lightness) of the color. The fructose/aspartic acid model system values of a * (redness) and b * (yellowness) were found in the brown-red zone. Therefore, the color development of the melanoidins was influenced by the type of amino acid and temperature. Especially, it is thought that the a * and b * values can be used to explain the differences among the amino acids in the color development of melanoidins. PMID:23744115

  12. The geochemical model of neutral and acidic thermal water in the Tatun Volcano Group, Taiwan

    NASA Astrophysics Data System (ADS)

    Tsai, Y.; Kuo, C.; Liu, C.

    2013-12-01

    The geochemical model can provide a quantitative method for water-rock interaction and understand the processes of neutralization of initially acidic water. The Tatun Volcano Group (TVG) is one of the Quaternary volcanoes of northern Taiwan. In the Southern Sulfur River of the TVG, it has neutral and acidic thermal water that can provide good materials for modeling the flow path of acidic and neutral thermal water. This study collects 7 thermal springs and identifies into two types, which are neutral and acidic thermal water. The host rock of neutral thermal water has fresh andesitic rock and is weak fumaroles, and the field observations of acidic thermal waters have been alternated andesitic rock and strong degassing fumaroles. The Geochemist's Workbench software (GWB) can model the processes of neutralization of initially acidic water. Furthermore, this study will collect the meteoric water, thermal springs, and country rock along the Southern Sulfur River and use the GWB software to model the processes of neutralization of initially acidic water in the Southern Sulfur River in the future.

  13. Kinetic modeling of lactic acid production from batch submerged fermentation of cheese whey

    SciTech Connect

    Tango, M.S.A.; Ghaly, A.E.

    1999-12-01

    A kinetic model for the production of lactic acid through batch submerged fermentation of cheese whey using Lactobacillus helveticus was developed. The model accounts for the effect of substrate limitation, substrate inhibition, lactic acid inhibition, maintenance energy and cell death on the cell growth, substrate utilization, and lactic acid production during the fermentation process. The model was evaluated using experimental data from Tango and Ghaly (1999). The predicted results obtained from the model compared well with experimental (R{sup 2} = 0.92--0.98). The model was also used to investigate the effect of the initial substrate concentration on the lag period, fermentation time, specific growth rate, and cell productivity during batch fermentation. The maximum specific growth rate ({micro}{sub m}), the saturation constant (K{sub S}), the substrate inhibition constant (K{sub IS}), and the lactic acid inhibition constant (K{sub IP}) were found to be 0.25h{sup {minus}1}, 0.9 g/L, 250.0 g/L, and 60.0 g/L, respectively. High initial lactose concentration in cheese whey reduced both the specific growth rate and substrate utilization rate due to the substrate inhibition phenomenon. The maximum lactic acid production occurred at about 100 g/L initial lactose concentration after 40 h of fermentation. The maximum lactic acid concentration above which Lactobacillus helveticus did not grow was found to be 80.0 g/L.

  14. Identifiability of PBPK Models with Applications to Dimethylarsinic Acid Exposure

    EPA Science Inventory

    Any statistical model should be identifiable in order for estimates and tests using it to be meaningful. We consider statistical analysis of physiologically-based pharmacokinetic (PBPK) models in which parameters cannot be estimated precisely from available data, and discuss diff...

  15. Modeling and optimizing the design of matrix treatments in carbonate reservoirs with self-diverting acid systems

    NASA Astrophysics Data System (ADS)

    Bulgakova, G. T.; Kharisov, R. Ya; Sharifullin, A. R.; Pestrikov, A. V.

    2015-01-01

    Application of a self-diverting-acid based on viscoelastic surfactant (SDVA) is a promising technology for improving the efficacy of acid treatment in oil and gas-bearing carbonate reservoirs. In this study, we present a mathematical model for assessing SDVA flow and reaction with carbonate rock using the SDVA rheological characteristics. The model calculates the technological parameters for acidizing operations and the prediction of well productivity after acid treatment, in addition to technical and economic optimization of the acidizing process by modeling different acid treatment options with varying volumes, injection rates, process fluids stages and initial economic scenarios.

  16. Variations of iron flux and organic carbon remineralization in a subterranean estuary caused by interannual variations in recharge

    USGS Publications Warehouse

    Roy, Moutusi; Martin, Jonathan B.; Cable, Jaye E.; Smith, Christopher G.

    2013-01-01

    We determine the inter-annual variations in diagenetic reaction rates of sedimentary iron (Fe ) in an east Florida subterranean estuary and evaluate the connection between metal fluxes and recharge to the coastal aquifer. Over the three-year study period (from 2004 to 2007), the amount of Fe-oxides reduced at the study site decreased from 192 g/yr to 153 g/yr and associated organic carbon (OC) remineralization decreased from 48 g/yr to 38 g/yr. These reductions occurred although the Fe-oxide reduction rates remained constant around 1 mg/cm2/yr. These results suggest that changes in flow rates of submarine groundwater discharge (SGD) related to changes in precipitation may be important to fluxes of the diagenetic reaction products. Rainfall at a weather station approximately 5 km from the field area decreased from 12.6 cm/month to 8.4 cm/month from 2004 to 2007. Monthly potential evapotranspiration (PET) calculated from Thornthwaite’s method indicated potential evapotranspiration cycled from about 3 cm/month in the winter to about 15 cm/month in the summer so that net annual recharge to the aquifer decreased from 40 cm in 2004 to -10 cm in 2007. Simultaneously, with the decrease in recharge of groundwater, freshwater SGD decreased by around 20% and caused the originally 25 m wide freshwater seepage face to decrease in width by about 5 m. The smaller seepage face reduced the area under which Fe-oxides were undergoing reductive dissolution. Consequently, the observed decrease in Fe flux is controlled by hydrology of the subterranean estuary. These results point out the need to better understand linkages between temporal variations in diagenetic reactions and changes in flow within subterranean estuaries in order to accurately constrain their contribution to oceanic fluxes of solutes from subterranean estuaries.

  17. In Situ Investigation of the Remineralizing Effect of Saliva and Fluoride on Enamel Following Prophylaxis Using Sodium Bicarbonate

    PubMed Central

    Grazziotin, Gladis Benjamina; Rios, Daniela; Honório, Heitor Marques; Silva, Salete Moura Bonifácio; Lima, José Eduardo Oliveira

    2011-01-01

    Objectives: This in situ study evaluated the effect of saliva, associated or not with fluoride, on enamel previously submitted to prophylaxis using sodium bicarbonate. Methods: The study was conducted on enamel blocks submitted to in vitro prophylaxis using sodium bicarbonate. The blocks were randomly divided into 2 groups (G1/G2) and mounted on intraoral appliances wore by 10 volunteers. G1 blocks were directly exposed to saliva in situ, while blocks in G2 were exposed to saliva with fluoride (rinsing with 0.2% NaF solution during the initial minute). Enamel alterations were evaluated using surface microhardness and profilometry. Enamel hardness data were analyzed by ANOVA and Tukey tests and surface wear was evaluated using paired t test (P<.05). Results: No significant differences were found between G1 and G2 for enamel hardness and wear. The wear after prophylaxis was not different from the wear after the in situ stage. Baseline mean values of enamel hardness, after prophylaxis and after the in situ stage were 340±16.6, 329±35.7 and 354±37.8 for G1 and 338±15.6, 312±46.3 and 340±21.8 for G2, respectively. Conclusions: It was concluded that saliva alone exhibited a similar effect to saliva associated with fluoride; after 4h of in situ remineralization, there was no recovery in height of the enamel structure that had been lost due to the application of sodium bicarbonate. PMID:21228955

  18. Impacts of exotic mangrove forests and mangrove deforestation on carbon remineralization and ecosystem functioning in marine sediments

    USGS Publications Warehouse

    Sweetman, A.K.; Middelburg, J.J.; Berle, A.M.; Bernardino, A.F.; Schander, C.; Demopoulos, A.W.J.; Smith, C.R.

    2010-01-01

    To evaluate how mangrove invasion and removal can modify benthic carbon cycling processes and ecosystem functioning, we used stable-isotopically labelled algae as a deliberate tracer to quantify benthic respiration and C-flow through macrofauna and bacteria in sediments collected from (1) an invasive mangrove forest, (2) deforested mangrove sites 2 and 6 years after removal of above-sediment mangrove biomass, and (3) two mangrove-free, control sites in the Hawaiian coastal zone. Sediment oxygen consumption (SOC) rates were significantly greater in the mangrove and mangrove removal site experiments than in controls and were significantly correlated with total benthic (macrofauna and bacteria) biomass and sedimentary mangrove biomass (SMB). Bacteria dominated short-term C-processing of added microalgal-C and benthic biomass in sediments from the invasive mangrove forest habitat. In contrast, macrofauna were the most important agents in the short-term processing of microalgal-C in sediments from the mangrove removal and control sites. Mean faunal abundance and short term C-uptake rates in sediments from both removal sites were significantly higher than in control cores, which collectively suggest that community structure and short-term C-cycling dynamics in habitats where mangroves have been cleared can remain fundamentally different from un-invaded mudflat sediments for at least 6-yrs following above-sediment mangrove removal. In summary, invasion by mangroves can lead to large shifts in benthic ecosystem function, with sediment metabolism, benthic community structure and short-term C-remineralization dynamics being affected for years following invader removal. ?? 2010 Author(s).

  19. Acid-Base Chemistry of White Wine: Analytical Characterisation and Chemical Modelling

    PubMed Central

    Prenesti, Enrico; Berto, Silvia; Toso, Simona; Daniele, Pier Giuseppe

    2012-01-01

    A chemical model of the acid-base properties is optimized for each white wine under study, together with the calculation of their ionic strength, taking into account the contributions of all significant ionic species (strong electrolytes and weak one sensitive to the chemical equilibria). Coupling the HPLC-IEC and HPLC-RP methods, we are able to quantify up to 12 carboxylic acids, the most relevant substances responsible of the acid-base equilibria of wine. The analytical concentration of carboxylic acids and of other acid-base active substances was used as input, with the total acidity, for the chemical modelling step of the study based on the contemporary treatment of overlapped protonation equilibria. New protonation constants were refined (L-lactic and succinic acids) with respect to our previous investigation on red wines. Attention was paid for mixed solvent (ethanol-water mixture), ionic strength, and temperature to ensure a thermodynamic level to the study. Validation of the chemical model optimized is achieved by way of conductometric measurements and using a synthetic “wine” especially adapted for testing. PMID:22566762

  20. Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.

    PubMed

    Turan, Başak; Selçuki, Cenk

    2014-09-01

    Amino acids are constituents of proteins and enzymes which take part almost in all metabolic reactions. Glutamic acid, with an ability to form a negatively charged side chain, plays a major role in intra and intermolecular interactions of proteins, peptides, and enzymes. An exhaustive conformational analysis has been performed for all eight possible forms at B3LYP/cc-pVTZ level. All possible neutral, zwitterionic, protonated, and deprotonated forms of glutamic acid structures have been investigated in solution by using polarizable continuum model mimicking water as the solvent. Nine families based on the dihedral angles have been classified for eight glutamic acid forms. The electrostatic effects included in the solvent model usually stabilize the charged forms more. However, the stability of the zwitterionic form has been underestimated due to the lack of hydrogen bonding between the solute and solvent; therefore, it is observed that compact neutral glutamic acid structures are more stable in solution than they are in vacuum. Our calculations have shown that among all eight possible forms, some are not stable in solution and are immediately converted to other more stable forms. Comparison of isoelectronic glutamic acid forms indicated that one of the structures among possible zwitterionic and anionic forms may dominate over the other possible forms. Additional investigations using explicit solvent models are necessary to determine the stability of charged forms of glutamic acid in solution as our results clearly indicate that hydrogen bonding and its type have a major role in the structure and energy of conformers. PMID:25135067

  1. Modeling Lewis acidity of transition aluminas by numerical simulations

    SciTech Connect

    Alvarez, L.J.; Blumenfeld, A.L.; Fripiat, J.J.

    1998-01-01

    The bulk and surface features of an alumina particle obtained by molecular-dynamics simulation are used to support the experimental distribution of aluminums with respect to their coordination number obtained by NMR (nuclear magnetic resonance). This information was obtained by using results of various editing procedures of the {sup 27}Al nuclear magnetic resonance, such as the classical one-pulse (1P) magic angle spinning, the cross polarization (CP) from the protons of chemisorbed ammonia and the 1P or CP rotational echo double resonance (REDOR). Because the REDOR technique revealed that the acid Lewis sites are constituted by pairs of four or fivefold coordinated aluminum atoms about 3 {Angstrom} apart, these pairs were counted in the simulated particle. The agreement with experimental surface density of Lewis sites is satisfactory. {copyright} {ital 1998 American Institute of Physics.}

  2. Developmental nephrotoxicity of aristolochic acid in a zebrafish model

    SciTech Connect

    Ding, Yu-Ju; Chen, Yau-Hung

    2012-05-15

    Aristolochic acid (AA) is a component of Aristolochia plant extracts which is used as a treatment for different pathologies and their toxicological effects have not been sufficiently studied. The aim of this study was to evaluate AA-induced nephrotoxicity in zebrafish embryos. After soaking zebrafish embryos in AA, the embryos displayed malformed kidney phenotypes, such as curved, cystic pronephric tubes, pronephric ducts, and cases of atrophic glomeruli. The percentages of embryos with malformed kidney phenotypes increased as the exposure dosages of AA increased. Furthermore, AA-treated embryos exhibited significantly reduced glomerular filtration rates (GFRs) in comparison with mock-control littermates (mock-control: 100 ± 2.24% vs. 10 ppm AA treatment for 3–5 h: 71.48 ± 18.84% ∼ 39.41 ± 15.88%), indicating that AA treatment not only caused morphological kidney changes but also induced renal failure. In addition to kidney malformations, AA-treated zebrafish embryos also exhibited deformed hearts, swollen pericardiums, impaired blood circulation and the accumulation(s) of red blood cells. Whole-mount in situ hybridization studies using cmlc2 and wt1b as riboprobes indicated that the kidney is more sensitive than the heart to AA damage. Real-time PCR showed that AA can up-regulate the expression of proinflammatory genes like TNFα, cox2 and mpo. These results support the following conclusions: (1) AA-induced renal failure is mediated by inflammation, which causes circulation dysfunction followed by serious heart malformation; and (2) the kidney is more sensitive than the heart to AA injury. -- Highlights: ► Zebrafish were used to evaluate aristolochic acid (AA)-induced nephrotoxicity. ► AA-treated zebrafish embryos exhibited deformed heart as well as malformed kidney. ► Kidney is more sensitive to AA injury than the heart.

  3. Electrochemical treatment of acidic aqueous ferrous sulfate and copper sulfate as models for acid mine drainage.

    PubMed

    Bunce, N J; Chartrand, M; Keech, P

    2001-12-01

    Acid mine drainage (AMD) is a serious environmental problem in the mining industry. The present work describes electrolytic reduction of solutions of synthetic AMD, comprising FeSO4/H2SO4 and CuSO4/H2SO4, in flow-through cells whose anode and cathode compartments were separated using ion exchange membranes. In the case of FeSO4/H2SO4 at constant flow rate, the pH of the effluent from the catholyte increased progressively with current at a variety of cathodes, due to electrolytic reduction of H+ ions to elemental hydrogen. Near-quantitative removal of iron was achieved by sparging air into the catholyte effluent, thereby precipitating iron outside the electrochemical cell, and avoiding fouling of the electrodes. The anode reaction was the oxidation of water to O2, a proton-releasing process. Using cation exchange membranes and sodium sulfate as the supporting electrolyte in the anode compartment, the efficiency of the process was compromised at high currents by transport of H+ competitively with Na+ from the anode to the cathode compartments. Higher efficiencies were obtained when anion exchange membranes were used, and in this case no additional supporting electrolyte other than dilute H2SO4 was needed, the net reaction being the electrochemically driven transfer of the elements of H2SO4 from the cathode to the anode compartments. Current efficiencies approximately 50% were achieved, the loss of efficiency being accounted for by ohmic heating of the solutions. In the case of CuSO4/H2SO4 and anion exchange membranes at high currents, reduction of Cu2+ and H+ ions and transport of SO4(2-) ions out of the catholyte caused unacceptably high potentials to be generated. PMID:11763043

  4. Hybrid modeling of lead-acid batteries in frequency and time domain

    NASA Astrophysics Data System (ADS)

    Thele, M.; Buller, S.; Sauer, D. U.; De Doncker, R. W.; Karden, E.

    This paper presents an improved impedance-based non-linear simulation model for lead-acid batteries. The parameterization of impedance-based models is difficult for operation profiles with high Ah throughput in short times. Such conditions result in non-steady-state conditions and do not allow precise measurements of impedance parameters. Therefore, the model has been extended by an electrolyte transport model which describes the generation and the transport of sulfuric acid inside the porous electrodes. This expands the model validity as higher Ah throughputs can be simulated now. A description of the Matlab/Simulink implementation and its parameterization in the time domain is given. Furthermore, the advantages and the limits of the improved model are discussed. The model allows for precise modeling of automotive batteries, both in conventional applications and in vehicles with electrically assisted propulsion. It is therefore an important tool for the design of automotive power nets.

  5. Modeling uranium transport in acidic contaminated groundwater with base addition

    SciTech Connect

    Zhang, Fan; Luo, Wensui; Parker, Jack C.; Brooks, Scott C; Watson, David B; Jardine, Philip; Gu, Baohua

    2011-01-01

    This study investigates reactive transport modeling in a column of uranium(VI)-contaminated sediments with base additions in the circulating influent. The groundwater and sediment exhibit oxic conditions with low pH, high concentrations of NO{sub 3}{sup -}, SO{sub 4}{sup 2-}, U and various metal cations. Preliminary batch experiments indicate that additions of strong base induce rapid immobilization of U for this material. In the column experiment that is the focus of the present study, effluent groundwater was titrated with NaOH solution in an inflow reservoir before reinjection to gradually increase the solution pH in the column. An equilibrium hydrolysis, precipitation and ion exchange reaction model developed through simulation of the preliminary batch titration experiments predicted faster reduction of aqueous Al than observed in the column experiment. The model was therefore modified to consider reaction kinetics for the precipitation and dissolution processes which are the major mechanism for Al immobilization. The combined kinetic and equilibrium reaction model adequately described variations in pH, aqueous concentrations of metal cations (Al, Ca, Mg, Sr, Mn, Ni, Co), sulfate and U(VI). The experimental and modeling results indicate that U(VI) can be effectively sequestered with controlled base addition due to sorption by slowly precipitated Al with pH-dependent surface charge. The model may prove useful to predict field-scale U(VI) sequestration and remediation effectiveness.

  6. Machine learning and hurdle models for improving regional predictions of stream water acid neutralizing capacity

    NASA Astrophysics Data System (ADS)

    Povak, Nicholas A.; Hessburg, Paul F.; Reynolds, Keith M.; Sullivan, Timothy J.; McDonnell, Todd C.; Salter, R. Brion

    2013-06-01

    In many industrialized regions of the world, atmospherically deposited sulfur derived from industrial, nonpoint air pollution sources reduces stream water quality and results in acidic conditions that threaten aquatic resources. Accurate maps of predicted stream water acidity are an essential aid to managers who must identify acid-sensitive streams, potentially affected biota, and create resource protection strategies. In this study, we developed correlative models to predict the acid neutralizing capacity (ANC) of streams across the southern Appalachian Mountain region, USA. Models were developed using stream water chemistry data from 933 sampled locations and continuous maps of pertinent environmental and climatic predictors. Environmental predictors were averaged across the upslope contributing area for each sampled stream location and submitted to both statistical and machine-learning regression models. Predictor variables represented key aspects of the contributing geology, soils, climate, topography, and acidic deposition. To reduce model error rates, we employed hurdle modeling to screen out well-buffered sites and predict continuous ANC for the remainder of the stream network. Models predicted acid-sensitive streams in forested watersheds with small contributing areas, siliceous lithologies, cool and moist environments, low clay content soils, and moderate or higher dry sulfur deposition. Our results confirmed findings from other studies and further identified several influential climatic variables and variable interactions. Model predictions indicated that one quarter of the total stream network was sensitive to additional sulfur inputs (i.e., ANC < 100 µeq L-1), while <10% displayed much lower ANC (<50 µeq L-1). These methods may be readily adapted in other regions to assess stream water quality and potential biotic sensitivity to acidic inputs.

  7. Statistical Thermodynamic Model for Surface Tension of Aqueous Organic Acids with Consideration of Partial Dissociation.

    PubMed

    Boyer, Hallie C; Dutcher, Cari S

    2016-06-30

    With statistical mechanics, an isotherm-based surface tension model for single solute aqueous solutions was derived previously (Wexler et al. J. Phys. Chem. Lett. 2013) for the entire concentration range, from infinite dilution to pure liquid solute, as a function of solute activity. In recent work (Boyer et al. J. Phys. Chem. Lett. 2015), empirical model parameters were reduced through physicochemical interpretations of both electrolyte and organic solutes, enabling surface tension predictions for systems where there is little or no data. The prior binary model is extended in the current work for the first time to treat multicomponent systems to predict surface tensions of partially dissociating organic acids (acetic, butyric, citric, formic, glutaric, maleic, malic, malonic, oxalic, propionic, and succinic acids). These organic acids are especially applicable to the study of atmospheric aqueous aerosols, due to their abundance in the atmosphere. In the model developed here, surface tension depends explicitly on activities of both the neutral organic and deprotonated components of the acid. The relative concentrations of the nondissociated and dissociated mole fractions are found using known dissociation constants. Model parameters strongly depend on molecular size, number of functional groups, O:C ratio, and number of carbons. For all organic acids in this study, fully predictive modeling of surface tensions is demonstrated. PMID:27219322

  8. Mutation-selection models of coding sequence evolution with site-heterogeneous amino acid fitness profiles.

    PubMed

    Rodrigue, Nicolas; Philippe, Hervé; Lartillot, Nicolas

    2010-03-01

    Modeling the interplay between mutation and selection at the molecular level is key to evolutionary studies. To this end, codon-based evolutionary models have been proposed as pertinent means of studying long-range evolutionary patterns and are widely used. However, these approaches have not yet consolidated results from amino acid level phylogenetic studies showing that selection acting on proteins displays strong site-specific effects, which translate into heterogeneous amino acid propensities across the columns of alignments; related codon-level studies have instead focused on either modeling a single selective context for all codon columns, or a separate selective context for each codon column, with the former strategy deemed too simplistic and the latter deemed overparameterized. Here, we integrate recent developments in nonparametric statistical approaches to propose a probabilistic model that accounts for the heterogeneity of amino acid fitness profiles across the coding positions of a gene. We apply the model to a dozen real protein-coding gene alignments and find it to produce biologically plausible inferences, for instance, as pertaining to site-specific amino acid constraints, as well as distributions of scaled selection coefficients. In their account of mutational features as well as the heterogeneous regimes of selection at the amino acid level, the modeling approaches studied here can form a backdrop for several extensions, accounting for other selective features, for variable population size, or for subtleties of mutational features, all with parameterizations couched within population-genetic theory. PMID:20176949

  9. The Omega-3 Fatty Acid Eicosapentaenoic Acid Accelerates Disease Progression in a Model of Amyotrophic Lateral Sclerosis

    PubMed Central

    Gladman, Stacy; Biggio, Maria Luigia; Marino, Marianna; Jayasinghe, Maduka; Ullah, Farhan; Dyall, Simon C.; Malaspina, Andrea; Bendotti, Caterina; Michael-Titus, Adina

    2013-01-01

    Amyotrophic lateral sclerosis (ALS) is a progressive fatal neurodegenerative disease characterised by loss of motor neurons that currently has no cure. Omega-3 polyunsaturated fatty acids, such as eicosapentaenoic acid (EPA), have many health benefits including neuroprotective and myoprotective potential. We tested the hypothesis that a high level of dietary EPA could exert beneficial effects in ALS. The dietary exposure to EPA (300 mg/kg/day) in a well-established mouse model of ALS expressing the G93A superoxide dismutase 1 (SOD1) mutation was initiated at a pre-symptomatic or symptomatic stage, and the disease progression was monitored until the end stage. Daily dietary EPA exposure initiated at the disease onset did not significantly alter disease presentation and progression. In contrast, EPA treatment initiated at the pre-symptomatic stage induced a significantly shorter lifespan. In a separate group of animals sacrificed before the end stage, the tissue analysis showed that the vacuolisation detected in G93A-SOD1 mice was significantly increased by exposure to EPA. Although EPA did not alter motor neurone loss, EPA reversed the significant increase in activated microglia and the astrocytic activation seen in G93A-SOD1 mice. The microglia in the spinal cord of G93A-SOD1 mice treated with EPA showed a significant increase in 4-hydroxy-2-hexenal, a highly toxic aldehydic oxidation product of omega-3 fatty acids. These data show that dietary EPA supplementation in ALS has the potential to worsen the condition and accelerate the disease progression. This suggests that great caution should be exerted when considering dietary omega-3 fatty acid supplements in ALS patients. PMID:23620776

  10. Accuracy, reproducibility, and interpretation of fatty acid methyl ester profiles of model bacterial communities

    USGS Publications Warehouse

    Kidd, Haack S.; Garchow, H.; Odelson, D.A.; Forney, L.J.; Klug, M.J.

    1994-01-01

    We determined the accuracy and reproducibility of whole-community fatty acid methyl ester (FAME) analysis with two model bacterial communities differing in composition by using the Microbial ID, Inc. (MIDI), system. The biomass, taxonomic structure, and expected MIDI-FAME profiles under a variety of environmental conditions were known for these model communities a priori. Not all members of each community could be detected in the composite profile because of lack of fatty acid 'signatures' in some isolates or because of variations (approximately fivefold) in fatty acid yield across taxa. MIDI- FAME profiles of replicate subsamples of a given community were similar in terms of fatty acid yield per unit of community dry weight and relative proportions of specific fatty acids. Principal-components analysis (PCA) of MIDI-FAME profiles resulted in a clear separation of the two different communities and a clustering of replicates of each community from two separate experiments on the first PCA axis. The first PCA axis accounted for 57.1% of the variance in the data and was correlated with fatty acids that varied significantly between communities and reflected the underlying community taxonomic structure. On the basis of our data, community fatty acid profiles can be used to assess the relative similarities and differences of microbial communities that differ in taxonomic composition. However, detailed interpretation of community fatty acid profiles in terms of biomass or community taxonomic composition must be viewed with caution until our knowledge of the quantitative and qualitative distribution of fatty acids over a wide variety of taxa and the effects of growth conditions on fatty acid profiles is more extensive.

  11. Incinerator ash dissolution model for the system: Plutonium, nitric acid and hydrofluoric acid

    SciTech Connect

    Brown, E V

    1988-06-01

    This research accomplished two goals. The first was to develop a computer program to simulate a cascade dissolver system. This program would be used to predict the bulk rate of dissolution in incinerator ash. The other goal was to verify the model in a single-stage dissolver system using Dy/sub 2/O/sub 3/. PuO/sub 2/ (and all of the species in the incinerator ash) was assumed to exist as spherical particles. A model was used to calculate the bulk rate of plutonium oxide dissolution using fluoride as a catalyst. Once the bulk rate of PuO/sub 2/ dissolution and the dissolution rate of all soluble species were calculated, mass and energy balances were written. A computer program simulating the cascade dissolver system was then developed. Tests were conducted on a single-stage dissolver. A simulated incinerator ash mixture was made and added to the dissolver. CaF/sub 2/ was added to the mixture as a catalyst. A 9M HNO/sub 3/ solution was pumped into the dissolver system. Samples of the dissolver effluent were analyzed for dissolved and F concentrations. The computer program proved satisfactory in predicting the F concentrations in the dissolver effluent. The experimental sparge air flow rate was predicted to within 5.5%. The experimental percentage of solids dissolved (51.34%) compared favorably to the percentage of incinerator ash dissolved (47%) in previous work. No general conclusions on model verification could be reached. 56 refs., 11 figs., 24 tabs.

  12. Monomeric carbohydrates production from olive tree pruning biomass: modeling of dilute acid hydrolysis.

    PubMed

    Puentes, Juan G; Mateo, Soledad; Fonseca, Bruno G; Roberto, Inês C; Sánchez, Sebastián; Moya, Alberto J

    2013-12-01

    Statistical modeling and optimization of dilute sulfuric acid hydrolysis of olive tree pruning biomass has been performed using response surface methodology. Central composite rotatable design was applied to assess the effect of acid concentration, reaction time and temperature on efficiency and selectivity of hemicellulosic monomeric carbohydrates to d-xylose. Second-order polynomial model was fitted to experimental data to find the optimum reaction conditions by multiple regression analysis. The monomeric d-xylose recovery 85% (as predicted by the model) was achieved under optimized hydrolysis conditions (1.27% acid concentration, 96.5°C and 138 min), confirming the high validity of the developed model. The content of d-glucose (8.3%) and monosaccharide degradation products (0.1% furfural and 0.04% 5-hydroxymethylfurfural) provided a high quality subtract, ready for subsequent biochemical conversion to value-added products. PMID:24096282

  13. Spatial variation of stratospheric aerosol acidity and model refractive index - Implications of recent results

    NASA Technical Reports Server (NTRS)

    Russell, P. B.; Hamill, P.

    1984-01-01

    Recent experimental results indicate that little or no solid ammonium sulfate is present in background stratospheric aerosols. Other results allow straightforward calculation of sulfuric acid/water droplet properties (acidity, specific gravity, refractive index) as functions of stratospheric temperature and humidity. These results are combined with a variety of latitudinal and seasonal temperature and humidity profiles to obtain corresponding profiles of droplet properties. These profiles are used to update a previous model of stratospheric aerosol refractive index. The new model retains the simplifying approximation of vertically constant refractive index in the inner stratosphere, but has sulfuric acid/water refractive index values that significantly exceed the previously used room temperature values. Mean conversion ratios (e.g., extinction-to-number, backscatter-to-volume) obtained using Mie scattering calculations with the new refractive indices are very similar to those obtained for the old indices, because the effects of deleting ammonium sulfate and increasing acid indices tend to cancel each other.

  14. Modeling of nickel extraction between Di-n-butyl phosphorodithioate and acid

    SciTech Connect

    Bogacki, M.B.; Szymanowski, J. . Inst. of Chemical Technology and Engineering); Cote, G. . Lab. de Chimie Analytique)

    1993-11-01

    A chemical model for nickel(II) extraction from acidic sulfate solutions with O,O-di-n-butyl phosphorodithioate and for nickel stripping with hydrochloric acid solutions is presented and used for discussion of extraction-stripping systems with either conventional sequential stages of extraction and stripping or unconventional cross-current flows. A good agreement of the model with experimental extraction data is observed. The number of extraction and stripping stages necessary to obtain a given yield of transfer of nickel(II) has been found to be lower in unconventional extraction-stripping systems than in conventional systems with sequential stages of extraction and stripping. The use of hydrochloric acid for stripping instead of sulfuric acid leads to an important increase of nickel transfer from the feed to the strip liquor.

  15. A [NiFe]hydrogenase model that catalyses the release of hydrogen from formic acid.

    PubMed

    Nguyen, Nga T; Mori, Yuki; Matsumoto, Takahiro; Yatabe, Takeshi; Kabe, Ryota; Nakai, Hidetaka; Yoon, Ki-Seok; Ogo, Seiji

    2014-11-11

    We report the decomposition of formic acid to hydrogen and carbon dioxide, catalysed by a NiRu complex originally developed as a [NiFe]hydrogenase model. This is the first example of H2 evolution, catalysed by a [NiFe]hydrogenase model, which does not require additional energy. PMID:25234420

  16. A simple model of the thermal prebiotic oligomerization of amino acids.

    PubMed

    Mosqueira, F G; Ramos-Bernal, S; Negrón-Mendoza, A

    2000-07-01

    We construct a probabilistic model with the aid of the Markov chain formalism to describe and give a physico-chemical justification to an oligomerization process of a set of amino acids under certain prebiotic conditions. Such chemical process shows a remarkable bias in the polymer products that our model can explain. Some predictions and limitations are also discussed. PMID:11004386

  17. Photochirogenesis: Photochemical models on the absolute asymmetric formation of amino acids in interstellar space

    NASA Astrophysics Data System (ADS)

    Meinert, Cornelia; de Marcellus, Pierre; Le Sergeant D'Hendecourt, Louis; Nahon, Laurent; Jones, Nykola C.; Hoffmann, Søren V.; Bredehöft, Jan Hendrik; Meierhenrich, Uwe J.

    2011-10-01

    Proteins of all living organisms including plants, animals, and humans are made up of amino acid monomers that show identical stereochemical L-configuration. Hypotheses for the origin of this symmetry breaking in biomolecules include the absolute asymmetric photochemistry model by which interstellar ultraviolet (UV) circularly polarized light (CPL) induces an enantiomeric excess in chiral organic molecules in the interstellar/circumstellar media. This scenario is supported by a) the detection of amino acids in the organic residues of UV-photo-processed interstellar ice analogues, b) the occurrence of L-enantiomer-enriched amino acids in carbonaceous meteorites, and c) the observation of CPL of the same helicity over large distance scales in the massive star-forming region of Orion. These topics are of high importance in topical biophysical research and will be discussed in this review. Further evidence that amino acids and other molecules of prebiotic interest are asymmetrically formed in space comes from studies on the enantioselective photolysis of amino acids by UV-CPL. Also, experiments have been performed on the absolute asymmetric photochemical synthesis of enantiomer-enriched amino acids from mixtures of astrophysically relevant achiral precursor molecules using UV-circularly polarized photons. Both approaches are based on circular dichroic transitions of amino acids that will be highlighted here as well. These results have strong implications on our current understanding of how life's precursor molecules were possibly built and how life selected the left-handed form of proteinogenic amino acids.

  18. Nephroprotective Effect of Ursolic Acid in a Murine Model of Gentamicin-Induced Renal Damage

    PubMed Central

    Pai, Preethi G.; Chamari Nawarathna, Savindika; Kulkarni, Avdhooth; Habeeba, Umma; Reddy C., Sudarshan; Teerthanath, Srinivas; Shenoy, Jnaneshwara P.

    2012-01-01

    The present study evaluates the nephroprotective effects of ursolic acid in a murine model of gentamicin induced renal damage. Wistar albino rats of either sex, weighing 150–200 g were divided into 5 groups; normal saline, gentamicin 80 mg/kg, intraperitoneally for 8 days, ursolic acid at 2, 5, and 10 mg/kg, per oral for 8 days, ursolic acid administered 3 days prior and concurrently with gentamicin for 5 days. Blood urea, serum creatinine, uric acid and blood urea nitrogen analyses and microscopic examination of kidney were performed. Gentamicin treatment caused nephrotoxicity as evidenced by marked elevation in serum urea, serum uric acid, serum creatinine and blood urea nitrogen (162.33 ± 9.92 mg/dL, 3.13 ± 0.12 mg/dL, 6.85 ± 0.35 mg/dL and 75.86 ± 4.64 mg/dL; resp.) when compared to the saline treated groups. Co-administration of ursolic acid with gentamicin decreased the rise in these parameters in a dose dependent manner. Histopathological analysis revealed epithelial loss with intense granular degeneration in gentamicin treated rats, whereas ursolic acid mitigated the severity of gentamicin-induced renal damage. To conclude, our data suggest that ursolic acid exhibits renoprotective effect in gentamicin induced renal damage and further studies on its mechanis of action are warranted. PMID:22811930

  19. Computational modelling of placental amino acid transfer as an integrated system.

    PubMed

    Panitchob, N; Widdows, K L; Crocker, I P; Johnstone, E D; Please, C P; Sibley, C P; Glazier, J D; Lewis, R M; Sengers, B G

    2016-07-01

    Placental amino acid transfer is essential for fetal development and its impairment is associated with poor fetal growth. Amino acid transfer is mediated by a broad array of specific plasma membrane transporters with overlapping substrate specificity. However, it is not fully understood how these different transporters work together to mediate net flux across the placenta. Therefore the aim of this study was to develop a new computational model to describe how human placental amino acid transfer functions as an integrated system. Amino acid transfer from mother to fetus requires transport across the two plasma membranes of the placental syncytiotrophoblast, each of which contains a distinct complement of transporter proteins. A compartmental modelling approach was combined with a carrier based modelling framework to represent the kinetics of the individual accumulative, exchange and facilitative classes of transporters on each plasma membrane. The model successfully captured the principal features of transplacental transfer. Modelling results clearly demonstrate how modulating transporter activity and conditions such as phenylketonuria, can increase the transfer of certain groups of amino acids, but that this comes at the cost of decreasing the transfer of others, which has implications for developing clinical treatment options in the placenta and other transporting epithelia. PMID:27045077

  20. Degradation kinetic modelling of ascorbic acid and colour intensity in pasteurised blood orange juice during storage.

    PubMed

    Remini, Hocine; Mertz, Christian; Belbahi, Amine; Achir, Nawel; Dornier, Manuel; Madani, Khodir

    2015-04-15

    The stability of ascorbic acid and colour intensity in pasteurised blood orange juice (Citrus sinensis [L.] Osbeck) during one month of storage was investigated at 4-37 °C. The effects of ascorbic acid fortification (at 100, 200 mg L(-1)) and deaeration, temperature/time storage on the kinetic behaviour were determined. Ascorbic acid was monitored by HPLC-DAD and colour intensity by spectrophotometric measurements. Degradation kinetics were best fitted by first-order reaction models for both ascorbic acid and colour intensity. Three models (Arrhenius, Eyring and Ball) were used to assess the temperature-dependent degradation. Following the Arrhenius model, activation energies were ranged from 51 to 135 kJ mol(-1) for ascorbic acid and from 49 to 99 kJ mol(-1) for colour intensity. The effect of storage temperature and deaeration are the most influent factors on kinetics degradation, while the fortification revealed no significant effect on ascorbic acid content and colour intensity. PMID:25466074

  1. Analysis of free amino acids in green coffee beans. II. Changes of the amino acid content in arabica coffees in connection with post-harvest model treatment.

    PubMed

    Arnold, U; Ludwig, E

    1996-10-01

    To investigate amino acid changes in green coffee beans in the post-harvest period, amino acid concentrations were determined in green beans and after modelled drying, fermentation and storage. After the drying at alternating temperatures up to maximally 40 degrees C, considerable changes in the concentrations of individual amino acids were identified. At the beginning of the storage period, significant changes in concentration were found to a minor extent. Under the condition of drying, it was mainly the concentration of glutamic acid that changed considerably. There was an increase in all the samples by 500 mg/kg dry matter on average, which corresponds to an increase of about 50% of the original value. In contrast, the concentration of aspartic acid in most of the samples decreased clearly due to drying. For the predominant part of the coffee samples, there was a significant increase in the hydrophobic amino acids Val, Phe, Ile and Leu. Changes of the quantities of other amino acids were non-uniform and only insignificant. Constant drying at 80 degrees C for most of the amino acids brought about only minor concentration changes compared to those values obtained at 40 degrees C. Modelled fermentation had no significant effect on the concentrations of the individual amino acids. After a 4-week storage of dried beans, amino acid concentrations did not change further. It is very possible that different post-harvest treatment parameters may influence the amount of aroma precursor compounds in the coffee beans. PMID:9123976

  2. Bifidobacterium breve with α-Linolenic Acid and Linoleic Acid Alters Fatty Acid Metabolism in the Maternal Separation Model of Irritable Bowel Syndrome

    PubMed Central

    Barrett, Eoin; Fitzgerald, Patrick; Dinan, Timothy G.; Cryan, John F.; Ross, R. Paul; Quigley, Eamonn M.; Shanahan, Fergus; Kiely, Barry; Fitzgerald, Gerald F.; O'Toole, Paul W.; Stanton, Catherine

    2012-01-01

    The aim of this study was to compare the impact of dietary supplementation with a Bifidobacterium breve strain together with linoleic acid & α-linolenic acid, for 7 weeks, on colonic sensitivity and fatty acid metabolism in rats. Maternally separated and non-maternally separated Sprague Dawley rats (n = 15) were orally gavaged with either B. breve DPC6330 (109 microorganisms/day) alone or in combination with 0.5% (w/w) linoleic acid & 0.5% (w/w) α-linolenic acid, daily for 7 weeks and compared with trehalose and bovine serum albumin. Tissue fatty acid composition was assessed by gas-liquid chromatography and visceral hypersensitivity was assessed by colorectal distension. Significant differences in the fatty acid profiles of the non-separated controls and maternally separated controls were observed for α-linolenic acid and arachidonic acid in the liver, oleic acid and eicosenoic acid (c11) in adipose tissue, and for palmitoleic acid and docosahexaenoic acid in serum (p<0.05). Administration of B. breve DPC6330 to MS rats significantly increased palmitoleic acid, arachidonic acid and docosahexaenoic acid in the liver, eicosenoic acid (c11) in adipose tissue and palmitoleic acid in the prefrontal cortex (p<0.05), whereas feeding B. breve DPC6330 to non separated rats significantly increased eicosapentaenoic acid and docosapentaenoic acid in serum (p<0.05) compared with the NS un-supplemented controls. Administration of B. breve DPC6330 in combination with linoleic acid and α-linolenic acid to maternally separated rats significantly increased docosapentaenoic acid in the serum (p<0.01) and α-linolenic acid in adipose tissue (p<0.001), whereas feeding B. breve DPC6330 with fatty acid supplementation to non-separated rats significantly increased liver and serum docosapentaenoic acid (p<0.05), and α-linolenic acid in adipose tissue (p<0.001). B. breve DPC6330 influenced host fatty acid metabolism. Administration of B. breve DPC6330 to maternally separated rats

  3. ANN modeling of water consumption in the lead-acid batteries

    NASA Astrophysics Data System (ADS)

    Karimi, Mohammad Ali; Karami, Hassan; Mahdipour, Maryam

    Due to importance of the quantity of water loss in the life cycle of lead-acid batteries, water consumption tests were performed on 72 lead-acid batteries with low antimony grid alloy at different charge voltages and temperatures. Weight loss of batteries was measured during a period of 10 days. The behavior of batteries in different charge voltages and temperatures were modeled by artificial neural networks (ANNs) using MATLAB 7 media. Four temperatures were used in the training set, out of which three were used in prediction set and one in validation set. The network was trained by training and prediction data sets, and then was used for predicting water consumption in all three temperatures of prediction set. Finally, the network obtained was verified while being used in predicting water loss in defined temperatures of validation set. To achieve a better evaluation of the model ability, three models with different validation temperatures were used (model 1 = 50 °C, model 2 = 60 °C and model 3 = 70 °C). There was a good agreement between predicted and experimental results at prediction and validation sets for all the models. Mean prediction errors in modeling charge voltage-temperature-time behavior in the water consumption quantity for models 1-3 were below 0.99%, 0.03%, and 0.76%, respectively. The model can be simply used by inexpert operators working in lead-acid battery industry.

  4. Comparison of parameterized nitric acid rainout rates using a coupled stochastic-photochemical tropospheric model

    NASA Technical Reports Server (NTRS)

    Stewart, Richard W.; Thompson, Anne M.; Owens, Melody A.; Herwehe, Jerold A.

    1989-01-01

    A major tropospheric loss of soluble species such as nitric acid results from scavenging by water droplets. Several theoretical formulations have been advanced which relate an effective time-independent loss rate for soluble species to statistical properties of precipitation such as the wet fraction and length of a precipitation cycle. In this paper, various 'effective' loss rates that have been proposed are compared with the results of detailed time-dependent model calculations carried out over a seasonal time scale. The model is a stochastic precipitation model coupled to a tropospheric photochemical model. The results of numerous time-dependent seasonal model runs are used to derive numerical values for the nitric acid residence time for several assumed sets of preciptation statistics. These values are then compared with the results obtained by utilizing theoretical 'effective' loss rates in time-independent models.

  5. A Systems Model for Ursodeoxycholic Acid Metabolism in Healthy and Patients With Primary Biliary Cirrhosis

    PubMed Central

    Dobbins, RL; O'Connor‐Semmes, RL; Young, MA

    2016-01-01

    A systems model was developed to describe the metabolism and disposition of ursodeoxycholic acid (UDCA) and its conjugates in healthy subjects based on pharmacokinetic (PK) data from published studies in order to study the distribution of oral UDCA and potential interactions influencing therapeutic effects upon interruption of its enterohepatic recirculation. The base model was empirically adapted to patients with primary biliary cirrhosis (PBC) based on current understanding of disease pathophysiology and clinical measurements. Simulations were performed for patients with PBC under two competing hypotheses: one for inhibition of ileal absorption of both UDCA and conjugates and the other only of conjugates. The simulations predicted distinctly different bile acid distribution patterns in plasma and bile. The UDCA model adapted to patients with PBC provides a platform to investigate a complex therapeutic drug interaction among UDCA, UDCA conjugates, and inhibition of ileal bile acid transport in this rare disease population. PMID:27537780

  6. Mechanistic Modeling Reveals the Critical Knowledge Gaps in Bile Acid-Mediated DILI.

    PubMed

    Woodhead, J L; Yang, K; Brouwer, K L R; Siler, S Q; Stahl, S H; Ambroso, J L; Baker, D; Watkins, P B; Howell, B A

    2014-01-01

    Bile salt export pump (BSEP) inhibition has been proposed to be an important mechanism for drug-induced liver injury (DILI). Modeling can prioritize knowledge gaps concerning bile acid (BA) homeostasis and thus help guide experimentation. A submodel of BA homeostasis in rats and humans was constructed within DILIsym, a mechanistic model of DILI. In vivo experiments in rats with glibenclamide were conducted, and data from these experiments were used to validate the model. The behavior of DILIsym was analyzed in the presence of a simulated theoretical BSEP inhibitor. BSEP inhibition in humans is predicted to increase liver concentrations of conjugated chenodeoxycholic acid (CDCA) and sulfate-conjugated lithocholic acid (LCA) while the concentration of other liver BAs remains constant or decreases. On the basis of a sensitivity analysis, the most important unknowns are the level of BSEP expression, the amount of intestinal synthesis of LCA, and the magnitude of farnesoid-X nuclear receptor (FXR)-mediated regulation. PMID:25006780

  7. Models of metal binding structures in fulvic acid from the Suwannee River, Georgia

    SciTech Connect

    Leenheer, J.A.; Brown, G.K.; Cabaniss, S.E.; MacCarthy, P.

    1998-08-15

    Fulvic acid, isolated from the Suwannee River, Georgia, was assessed for its ability to bind Ca{sup 2+}, Cd{sup 2+}, Cu{sup 2+}, Ni{sup 2+}, and Zn{sup 2+} ions at pH 6 before and after extensive fractionation that was designed to reveal the nature of metal binding functional groups. The binding constant for Ca{sup 2+} ion had the greatest increase of all the ions in a metal binding fraction that was selected for intensive characterization for the purpose of building quantitative average model structures. The metal binding fraction was characterized by quantitative {sup 13}C NMR, {sup 1}H NMR, and FT-IR spectrometry and elemental, titrimetric, and molecular weight determinations. The characterization data revealed that carboxyl groups were clustered in short-chain aliphatic dibasic acid structures. The Ca{sup 2+} binding data suggested that ether-substituted oxysuccinic acid structures are good models for the metal binding sites at pH 6. Structural models were derived based upon oxidation and photolytic rearrangements of cutin, lignin, and tannin precursors. These structural models rich in substituted dibasic acid structures revealed polydentate binding sites with the potential for both inner-sphere and outer-sphere type binding. The majority of the fulvic acid molecule was involved with metal binding rather than a small substructural unit.

  8. Antioxidant action of glutathione and the ascorbic acid/glutathione pair in a model white wine.

    PubMed

    Sonni, Francesca; Clark, Andrew C; Prenzler, Paul D; Riponi, Claudio; Scollary, Geoffrey R

    2011-04-27

    Glutathione was assessed individually, and in combination with ascorbic acid, for its ability to act as an antioxidant with respect to color development in an oxidizing model white wine system. Glutathione was utilized at concentrations normally found in wine (30 mg/L), as well as at concentrations 20-fold higher (860 mg/L), the latter to afford ascorbic acid (500 mg/L) to glutathione ratios of 1:1. The model wine systems were stored at 45 °C without sulfur dioxide and at saturated oxygen levels, thereby in conditions highly conducive to oxidation. Under these conditions the results demonstrated the higher concentration of glutathione could initially provide protection against oxidative coloration, but eventually induced color formation. In the period during which glutathione offered a protective effect, the production of xanthylium cation pigment precursors and o-quinone-derived phenolic compounds was limited. When glutathione induced coloration, polymeric pigments were formed, but these were different from those found in model wine solutions without glutathione. In the presence of ascorbic acid, high concentrations of glutathione were able to delay the decay in ascorbic acid and inhibit the reaction of ascorbic acid degradation products with the wine flavanol compound (+)-catechin. However, on depletion, the glutathione again induced the production of a range of different polymeric pigments. These results highlight new mechanisms through which glutathione can offer both protection and spoilage during the oxidative coloration of a model wine. PMID:21384873

  9. Kinetic Study and Mathematical Model of Hemimorphite Dissolution in Low Sulfuric Acid Solution at High Temperature

    NASA Astrophysics Data System (ADS)

    Xu, Hongsheng; Wei, Chang; Li, Cunxiong; Deng, Zhigan; Li, Minting; Li, Xingbin

    2014-10-01

    The dissolution kinetics of hemimorphite with low sulfuric acid solution was investigated at high temperature. The dissolution rate of zinc was obtained as a function of dissolution time under the experimental conditions where the effects of sulfuric acid concentration, temperature, and particle size were studied. The results showed that zinc extraction increased with an increase in temperature and sulfuric acid concentration and with a decrease in particle size. A mathematical model able to describe the process kinetics was developed from the shrinking core model, considering the change of the sulfuric acid concentration during dissolution. It was found that the dissolution process followed a shrinking core model with "ash" layer diffusion as the main rate-controlling step. This finding was supported with a linear relationship between the apparent rate constant and the reciprocal of squared particle radius. The reaction order with respect to sulfuric acid concentration was determined to be 0.7993. The apparent activation energy for the dissolution process was determined to be 44.9 kJ/mol in the temperature range of 373 K to 413 K (100 °C to 140 °C). Based on the shrinking core model, the following equation was established:

  10. Manual of phosphoric acid fuel cell stack three-dimensional model and computer program

    NASA Technical Reports Server (NTRS)

    Lu, C. Y.; Alkasab, K. A.

    1984-01-01

    A detailed distributed mathematical model of phosphoric acid fuel cell stack have been developed, with the FORTRAN computer program, for analyzing the temperature distribution in the stack and the associated current density distribution on the cell plates. Energy, mass, and electrochemical analyses in the stack were combined to develop the model. Several reasonable assumptions were made to solve this mathematical model by means of the finite differences numerical method.

  11. Assessment of the Impact of Zoledronic Acid on Ovariectomized Osteoporosis Model Using Micro-CT Scanning

    PubMed Central

    Shuai, Bo; Shen, Lin; Yang, Yanping; Ma, Chen; Zhu, Rui; Xu, Xiaojuan

    2015-01-01

    Purpose/Objective Prompted by preliminary findings, this study was conducted to investigate the impact of zoledronic acid on the cancellous bone microstructure and its effect on the level of β-catenin in a mouse model of postmenopausal osteoporosis. Methods and Materials 96 8-week-old specific-pathogen-free C57BL/6 mice were randomly divided into 4 groups (24 per group): a sham group, an ovariectomized osteoporosis model group, an estradiol-treated group, and a zoledronic acid-treated group. Five months after surgery, the third lumbar vertebra and left femur of the animals were dissected and scanned using micro-computed tomography (micro-CT) to acquire three-dimensional imagery of their cancellous bone microstructure. The impact of ovariectomy, the effect of estradiol, and the effect of zoledronic acid intervention on cancellous bone microstructure, as well as on the expression of β-catenin, were evaluated. Results The estradiol-treated and the zoledronic acid-treated group exhibited a significant increase in the bone volume fraction, trabecular number, trabecular thickness, bone surface to bone volume ratio (BS/BV), and β-catenin expression, when compared with those of the control group (P <0.01). In contrast, the structure model index, trabecular separation, and BS/BV were significantly lower compared with those of the model group (P <0.01). No differences were observed in the above parameters between animals of the zoledronic acid-treated and the estradiol-treated group. Conclusion These results suggest that increased β-catenin expression may be the mechanism underlying zoledronic acid-related improvement in the cancellous bone microstructure in ovariectomized mice. Our findings provide a scientific rationale for using zoledronic acid as a therapeutic intervention to prevent bone loss in post-menopausal women. PMID:26148020

  12. Model Systems of Precursor Cellular Membranes: Long-Chain Alcohols Stabilize Spontaneously Formed Oleic Acid Vesicles

    PubMed Central

    Rendón, Adela; Carton, David Gil; Sot, Jesús; García-Pacios, Marcos; Montes, Ruth; Valle, Mikel; Arrondo, José-Luis R.; Goñi, Felix M.; Ruiz-Mirazo, Kepa

    2012-01-01

    Oleic acid vesicles have been used as model systems to study the properties of membranes that could be the evolutionary precursors of more complex, stable, and impermeable phospholipid biomembranes. Pure fatty acid vesicles in general show high sensitivity to ionic strength and pH variation, but there is growing evidence that this lack of stability can be counterbalanced through mixtures with other amphiphilic or surfactant compounds. Here, we present a systematic experimental analysis of the oleic acid system and explore the spontaneous formation of vesicles under different conditions, as well as the effects that alcohols and alkanes may have in the process. Our results support the hypothesis that alcohols (in particular 10- to 14-C-atom alcohols) contribute to the stability of oleic acid vesicles under a wider range of experimental conditions. Moreover, studies of mixed oleic-acid-alkane and oleic-acid-alcohol systems using infrared spectroscopy and Langmuir trough measurements indicate that precisely those alcohols that increased vesicle stability also decreased the mobility of oleic acid polar headgroups, as well as the area/molecule of lipid. PMID:22339864

  13. The Effects of Proresolution of Ellagic Acid in an Experimental Model of Allergic Airway Inflammation

    PubMed Central

    de Freitas Alves, Claudiney; Angeli, Giovanna Natalia; Favarin, Daniely Cornélio; Lemos de Andrade, Edinéia; Lazo Chica, Javier Emilio; Faccioli, Lúcia Helena; Roberto da Silva, Paulo; de Paula Rogerio, Alexandre

    2013-01-01

    Asthma is a disease of airway inflammation characterized by airway hyperresponsiveness, eosinophilic inflammation, and hypersecretion of mucus. Ellagic acid, a compound derived from medicinal plants and fruits, has shown anti-inflammatory activity in several experimental disease models. We used the classical experimental model, in BALB/c mice, of sensibilization with ovalbumin to determine the effect of ellagic acid (10 mg/kg; oral route) in the resolution of allergic airways response. Dexamethasone (1 mg/kg; subcutaneous route) was used as a positive control. The control group consisted of nonimmunized mice that received challenge with ovalbumin. Ellagic acid and dexamethasone or vehicle (water) were administered before or after intranasal allergen challenge. Ellagic acid accelerated the resolution of airways inflammation by decreasing total leukocytes and eosinophils numbers in the bronchoalveolar lavage fluid (BALF), the mucus production and lung inflammation in part by reducing IL-5 concentration, eosinophil peroxidase (EPO) activity, and P-selectin expression, but not activator protein 1 (AP-1) and nuclear factor kappa B (NF-κB) pathways. In addition, ellagic acid enhanced alveolar macrophage phagocytosis of IgG-OVA-coated beads ex vivo, a new proresolving mechanism for the clearance of allergen from the airways. Together, these findings identify ellagic acid as a potential therapeutic agent for accelerating the resolution of allergic airways inflammation. PMID:24376308

  14. Adsorption of small weak organic acids on goethite: Modeling of mechanisms

    SciTech Connect

    Filius, J.D.; Hiemstra, T.; Riemsdijk, W.H. Van

    1997-11-15

    The adsorption of lactate, oxalate, malonate, phthalate, and citrate has been determined experimentally as a function of concentration, pH, and ionic strength. The data have been described with the CD-MUSIC model of Hiemstra and Van Riemsdijk which allows a distribution of charge of the organic molecule over the surface and the Stern layer. Simultaneously, the concentration, pH, and salt dependency as well as the basic charging behavior of goethite could be described well. On the basis of model calculations, a distinction is made between inner and outer sphere complexation of weak organic acids by goethite. The results indicate that the affinity of the organic acids is dominated by the electrostatic attraction. The intrinsic affinity constants for the exchange reaction of surface water groups and organic acids, expressed per bond, increases with increasing number of reactive groups on the organic molecule. Ion pair formation between noncoordinated carboxylic groups of adsorbed organic acids and cations of the background electrolyte proved to be important for the salt dependency. The knowledge obtained may contribute to the interpretation of the binding of larger organic acids like fulvic and humic acids.

  15. Fat-1 transgenic cattle as a model to study the function of ω-3 fatty acids

    PubMed Central

    2011-01-01

    ω-3 polyunsaturated fatty acids have been shown to play an important role in health. Enriched with ω-3 polyunsaturated fatty acids modulate expression of a number of genes with such broad functions as cell proliferation, growth and apoptosis and cell signaling and transduction, these effects, seem to regulate coronary artery disease, hypertension, atherosclerosis, psychiatric disorders and various cancer. In this context, fat-1 transgenic cattle was designed to convert ω-6 to ω-3 fatty acids could form an ideal model to study the effect of ω-3 fatty acids on the above functions. This study focuses on the total genomic difference of gene expression between fat-1 transgenic cattle and wild-type using cDNA microarrays, several genes were found to be overexpressed or suppressed in transgenic cattle relative to wild-type, these discrepancy genes related with lipid metabolism, immunity, inflammation nervous development and fertility. PMID:22206437

  16. A stochastic model featuring acid-induced gaps during tumor progression

    NASA Astrophysics Data System (ADS)

    Athni Hiremath, Sandesh; Surulescu, Christina

    2016-03-01

    In this paper we propose a phenomenological model for the formation of an interstitial gap between the tumor and the stroma. The gap is mainly filled with acid produced by the progressing edge of the tumor front. Our setting extends existing models for acid-induced tumor invasion models to incorporate several features of local invasion like formation of gaps, spikes, buds, islands, and cavities. These behaviors are obtained mainly due to the random dynamics at the intracellular level, the go-or-grow-or-recede dynamics on the population scale, together with the nonlinear coupling between the microscopic (intracellular) and macroscopic (population) levels. The wellposedness of the model is proved using the semigroup technique and 1D and 2D numerical simulations are performed to illustrate model predictions and draw conclusions based on the observed behavior.

  17. Modeling the degradation of Portland cement pastes by biogenic organic acids

    SciTech Connect

    De Windt, Laurent; Devillers, Philippe

    2010-08-15

    Reactive transport models can be used to assess the long-term performance of cement-based materials subjected to biodegradation. A bioleaching test (with Aspergillus niger fungi) applied to ordinary Portland cement pastes during 15 months is modeled with HYTEC. Modeling indicates that the biogenic organic acids (acetic, butyric, lactic and oxalic) strongly accelerate hydrate dissolution by acidic hydrolysis whilst their complexation of aluminum has an effect on the secondary gel stability only. The deepest degradation front corresponds to portlandite dissolution and decalcification of calcium silicate hydrates. A complex pattern of sulfate phases dissolution and precipitation takes place in an intermediate zone. The outermost degraded zone consists of alumina and silica gels. The modeling accurateness of calcium leaching, pH evolution and degradation thickness is consistently enhanced whilst considering increase of diffusivity in the degraded zones. Precipitation of calcium oxalate is predicted by modeling but was hindered in the bioleaching reactor.

  18. Docosahexaenoic acid and eicosapentaenoic acid induce changes in the physical properties of a lipid bilayer model membrane.

    PubMed

    Onuki, Yoshinori; Morishita, Mariko; Chiba, Yoshiyuki; Tokiwa, Shinji; Takayama, Kozo

    2006-01-01

    We investigated the effect of fatty acids such as stearic acid (SA, 18:0), oleic acid (OA, 18:1), eicosapentaenoic acid (EPA, 20:5), and docosahexaenoic acid (DHA, 22:6) on a dipalmitoylphosphatidylcholine (DPPC) bilayer by determining the phase transition temperature, fluorescence anisotropy of 1,6-diphenyl-1,3,5-hexatriene (DPH), and detergent insolubility. Treatment with unsaturated fatty acid broadened and shifted the phase transitions of the DPPC bilayer to a lower temperature. The phase transition temperature and the value of fluorescence anisotropy of DPH at 37 degrees C decreased progressively with increasing treatment amounts of unsaturated fatty acid. A large amount of the DPPC bilayer treated with unsaturated fatty acid was dissolved in Triton X-100, obtaining a low level of detergent insolubility. These modifications of the bilayer physical properties were most pronounced with DHA and EPA treatment. These data show that unsaturated fatty acids, particularly DHA and EPA, induce a marked change in the lipid bilayer structure. The composition of fatty acids in the DPPC bilayer was similar after treatment with various unsaturated fatty acids, suggesting that the different actions of unsaturated fatty acids are attributed to change in the molecular structure (e.g., kinked conformation by double bonds). We further explored the change in physical properties induced by fatty acids dispersed in a water-in-oil-in-water multiple emulsion and found that unsaturated fatty acids acted efficiently on the DPPC bilayer, even when incorporated in emulsion form. PMID:16394552

  19. Simulation and analysis of an evolutionary model of deoxyribonucleic acid (DNA). Master's thesis

    SciTech Connect

    McNally, R.E.

    1983-09-01

    A Monte Carlo simulation model was developed in order to evaluate model predictions with expectations of the evolutionary hypothesis of nearly neutral point mutations. The beta chain of hemoglobin was chosen as the strand of deoxyribonucleic acid (DNA) to be analyzed due to the extensive characterization of point mutations along the 146 amino acids of the protein chain. The nucleotide sequences of human, rabbit and a hypothetical ancestral hemoglobin were used as a starting point in the simulation. Three models of point mutations were tested. Equiprobable mutation from one nucleotide to any of the remaining three nucleotides composing DNA was one model. The second model incorporated observed first order probability of transition from each nucleotide to the remaining three nucleotides composing DNA using observed probabilities from three independent assessments. The third model was an Ising type model employing a probability of nucleotide change based on the nucleotide composition of the nearest neighbors. Use of these models resulted in evidence to suggest that five methods of simulating the mutations in an evolutionary system produced results that primarily differed in the way in which nulceotide changes resulted in a pattern of amino acid changes.

  20. ANN modeling of cold cranking test for sealed lead-acid batteries

    NASA Astrophysics Data System (ADS)

    Karami, Hassan; Karimi, Mohammad Ali; Mahdipour, Maryam

    A cold cranking test for 17 sealed lead-acid batteries with grids of lead-calcium alloy at -18 °C was performed at different discharge currents. Time-voltage behavior of the batteries during 10 s discharge, voltage values at discharge times of 30, 60 and 90 s, and time of discharge to reach a final voltage of 6 V are critical points in the cold cranking test. These were modeled by artificial neural networks in MATLAB 7 media. Nine discharge currents were used for the training set, five discharge currents for the prediction set and three discharge currents for the validation set. Maximum prediction errors in the modeling of the time-voltage behavior during a 10 s discharge (model 1), the voltage of critical points of 30, 60, 90 s (model 2) and the time to reach a final voltage of 6 V (model 3) were under 3.1%, 3.3%, and 3.5%, respectively for each model. The results obtained showed that the models can be used in the battery industry for the prediction of the cold cranking behavior of lead-acid batteries at high discharge currents based on experimental cold cranking data at low discharge currents without the use of expensive and complex instruments. A file (EXE file) based on the model obtained by WinNN 32 was prepared to enable inexpert operators in the lead-acid battery industry to use the method.

  1. A MULTISTAGE BIOLOGICALLY BASED MATHEMATICAL MODEL FOR MOUSE LIVER TUMORS INDUCED BY DICHLOROACETIC ACID (DCA) - EXPLORATION OF THE MODEL

    EPA Science Inventory

    A biologically based mathematical model for the induction of liver tumors in mice by dichloroacetic acid (DCA) has been developed from histopathologic analysis of the livers of exposed mice. This analysis suggests that following chronic exposure to DCA, carcinomas can arise dire...

  2. An in Vitro Evaluation of Remineralization Potential of Novamin® on Artificial Enamel Sub-Surface Lesions Around Orthodontic Brackets Using Energy Dispersive X-Ray Analysis (EDX)

    PubMed Central

    Padmanabhan, Sridevi; Chitharanjan, Arun B

    2014-01-01

    Objective: To evaluate and compare the Ca/P ratio of enamel samples around the orthodontic brackets for time periods of 0, 2 and 10 days in two groups (control group and study group). Materials and Methods: Forty extracted teeth were randomly divided into control group and study group. All samples were demineralized and incubated in artificial saliva at 37°C for a period of 10 days after demineralization. During this phase the enamel samples in the study group were treated with remineralizing paste (NuproNusolution containing Novamin®-Dentsply) for 10 days. At the end of the incubation period, Ca/P ratios were analyzed for both the groupsby EDX analysis. Data obtained was subjected to statistical analysis using student t-test for paired samples and Student t- test for individual samples (p ≤ 0.05). Results: It was found that the mean Ca/P ratio was significantly lower for the control group as compared to the study group (p-value < 0.05) after 10 d of incubation. Conclusion: Novamin® containing remineralization toothpaste showed significant remineralizing potential in inhibition of artificial enamel sub-surface lesion around bracket after 10 days of remineralization phase. EDX element analysis was found to be an efficient method to quantify the changes in mineral content of a sample during in vitro caries studies. PMID:25584326

  3. Effect of organic acids on Salmonella colonization and shedding in weaned piglets in a seeder model.

    PubMed

    Michiels, Joris; Missotten, Joris; Rasschaert, Geertrui; Dierick, Noël; Heyndrickx, Marc; De Smet, Stefaan

    2012-11-01

    Piglets (n = 128) weaned at 21 days of age were used in a 35-day seeder model to evaluate the effects of dietary additives differing in active ingredients, chemical, and physical formulation, and dose on Salmonella colonization and shedding and intestinal microbial populations. Treatments were a negative control (basal diet), the positive control (challenged, basal diet), and six treatments similar to the positive control but supplemented with the following active ingredients (dose excluding essential oils or natural extracts): triglycerides with butyric acid (1.30 g kg(-1)); formic and citric acids and essential oils (2.44 g kg(-1)); coated formic, coated sorbic, and benzoic acids (2.70 g kg(-1)); salts of formic, sorbic, acetic, and propionic acids, their free acids, and natural extracts (2.92 g kg(-1)); triglycerides with caproic and caprylic acids and coated oregano oil (1.80 g kg(-1)); and caproic, caprylic, lauric, and lactic acids (1.91 g kg(-1)). On day 6, half the piglets (seeder pigs) in each group were orally challenged with a Salmonella Typhimurium nalidixic acid-resistant strain (4 × 10(9) and 1.2 × 10(9) log CFU per pig in replicate experiments 1 and 2, respectively). Two days later, they were transferred to pens with an equal number of contact pigs. Salmonella shedding was determined 2 days after challenge exposure and then on a weekly basis. On day 34 or 35, piglets were euthanized to sample tonsils, ileocecal lymph nodes, and ileal and cecal digesta contents. The two additives, both containing short-chain fatty acids and one of them also containing benzoic acid and the other one also containing essential oils, and supplemented at more than 2.70 g kg(-1), showed evidence of reducing Salmonella fecal shedding and numbers of coliforms and Salmonella in cecal digesta. However, colonization of tonsils and ileocecal lymph nodes by Salmonella was not affected. Supplementing butyric acid and medium-chain fatty acids at the applied dose failed to inhibit

  4. Antibody-specific model of amino acid substitution for immunological inferences from alignments of antibody sequences.

    PubMed

    Mirsky, Alexander; Kazandjian, Linda; Anisimova, Maria

    2015-03-01

    Antibodies are glycoproteins produced by the immune system as a dynamically adaptive line of defense against invading pathogens. Very elegant and specific mutational mechanisms allow B lymphocytes to produce a large and diversified repertoire of antibodies, which is modified and enhanced throughout all adulthood. One of these mechanisms is somatic hypermutation, which stochastically mutates nucleotides in the antibody genes, forming new sequences with different properties and, eventually, higher affinity and selectivity to the pathogenic target. As somatic hypermutation involves fast mutation of antibody sequences, this process can be described using a Markov substitution model of molecular evolution. Here, using large sets of antibody sequences from mice and humans, we infer an empirical amino acid substitution model AB, which is specific to antibody sequences. Compared with existing general amino acid models, we show that the AB model provides significantly better description for the somatic evolution of mice and human antibody sequences, as demonstrated on large next generation sequencing (NGS) antibody data. General amino acid models are reflective of conservation at the protein level due to functional constraints, with most frequent amino acids exchanges taking place between residues with the same or similar physicochemical properties. In contrast, within the variable part of antibody sequences we observed an elevated frequency of exchanges between amino acids with distinct physicochemical properties. This is indicative of a sui generis mutational mechanism, specific to antibody somatic hypermutation. We illustrate this property of antibody sequences by a comparative analysis of the network modularity implied by the AB model and general amino acid substitution models. We recommend using the new model for computational studies of antibody sequence maturation, including inference of alignments and phylogenetic trees describing antibody somatic hypermutation in

  5. Modeling and prediction of retardance in citric acid coated ferrofluid using artificial neural network

    NASA Astrophysics Data System (ADS)

    Lin, Jing-Fung; Sheu, Jer-Jia

    2016-06-01

    Citric acid coated (citrate-stabilized) magnetite (Fe3O4) magnetic nanoparticles have been conducted and applied in the biomedical fields. Using Taguchi-based measured retardances as the training data, an artificial neural network (ANN) model was developed for the prediction of retardance in citric acid (CA) coated ferrofluid (FF). According to the ANN simulation results in the training stage, the correlation coefficient between predicted retardances and measured retardances was found to be as high as 0.9999998. Based on the well-trained ANN model, the predicted retardance at excellent program from Taguchi method showed less error of 2.17% compared with a multiple regression (MR) analysis of statistical significance. Meanwhile, the parameter analysis at excellent program by the ANN model had the guiding significance to find out a possible program for the maximum retardance. It was concluded that the proposed ANN model had high ability for the prediction of retardance in CA coated FF.

  6. DEVELOPMENT OF THE INDUSTRIAL COMBUSTION EMISSIONS MODEL FOR ACID RAIN ANALYSES

    EPA Science Inventory

    The paper discusses forecasts of industrial combustion emissions being developed by the U.S. EPA as part of the National Acid Precipitation Assessment Program (NAPAP). The Industrial Combustion Emissions (ICE) Model will estimate sulfur dioxide (SO2), nitrogen oxides (NOx), and p...

  7. Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction

    ERIC Educational Resources Information Center

    Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi

    2016-01-01

    A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…

  8. EFFECTS OF SULFURIC ACID RAIN ON TWO MODEL HARDWOOD FORESTS: THROUGHFALL, LITTER LEACHATE, AND SOIL SOLUTION

    EPA Science Inventory

    Simulated sulfuric acid rain (pH 3.0, 3.5, 4.5, and 5.6) was applied to model forests containing either sugar maple (Acer saccharum) or red alder (Alnus rubra). Water samples were collected above and below the canopy, below the litter, and from 20 cm and 1 m below the surface of ...

  9. Mechanical damage to Escherichia coli cells in a model of amino-acid crystal fermentation.

    PubMed

    Okutani, Satoshi; Iwai, Takayoshi; Iwatani, Shintaro; Kondo, Kazuya; Osumi, Tsuyoshi; Tsujimoto, Nobuharu; Matsuno, Kiyoshi

    2012-04-01

    We investigated the mechanical damage to the Escherichia coli cell caused by polyvinyl chloride particles as a model of amino-acid crystal fermentation. Our results indicated that the glucose-consumption rate and the intracellular ATP concentration temporarily increased by the mechanical damage, and decreased after considerable damage had occurred on cell membrane. PMID:22153714

  10. Phosphoric acid fuel cell power plant system performance model and computer program

    NASA Technical Reports Server (NTRS)

    Alkasab, K. A.; Lu, C. Y.

    1984-01-01

    A FORTRAN computer program was developed for analyzing the performance of phosphoric acid fuel cell power plant systems. Energy mass and electrochemical analysis in the reformer, the shaft converters, the heat exchangers, and the fuel cell stack were combined to develop a mathematical model for the power plant for both atmospheric and pressurized conditions, and for several commercial fuels.

  11. Hyaluronic acid reagent suppressed endometriotic lesion formation in a mouse model.

    PubMed

    Hasegawa, Akiko; Yoshino, Osamu; Osuga, Yutaka; Kodama, Ako; Takamura, Masashi; Nishii, Osamu; Taketani, Yuji

    2010-05-15

    In an animal endometriosis model, the administration of hyaluronic acid (HA) reagent significantly suppressed the formation of endometriotic lesions in both number and weight. This effect was found when HA treatment was conducted at the time of endometrial fragment inoculation. PMID:20356589

  12. MODELING THE RESPONSE OF GREENHOUSE-GROWN RADISH PLANTS TO ACIDIC RAIN

    EPA Science Inventory

    The emphasis being placed on the need for assessments to determine the impacts of acidic rain has resulted in the initiation of many dose-response studies. Experimental design parameters and model evaluation play important roles in the overall conclusions of such studies. To illu...

  13. Experimental Study and Reactive Transport Modeling of Boric Acid Leaching of Concrete

    NASA Astrophysics Data System (ADS)

    Pabalan, R. T.; Chiang, K.-T. K.

    2013-07-01

    Borated water leakage through spent fuel pools (SFPs) at pressurized water reactors is a concern because it could cause corrosion of reinforcement steel in the concrete structure, compromise the integrity of the structure, or cause unmonitored releases of contaminated water to the environment. Experimental data indicate that pH is a critical parameter that determines the corrosion susceptibility of rebar in borated water and the degree of concrete degradation by boric acid leaching. In this study, reactive transport modeling of concrete leaching by borated water was performed to provide information on the solution pH in the concrete crack or matrix and the degree of concrete degradation at different locations of an SFP concrete structure exposed to borated water. Simulations up to 100 years were performed using different boric acid concentrations, crack apertures, and solution flow rates. Concrete cylinders were immersed in boric acid solutions for several months and the mineralogical changes and boric acid penetration in the concrete cylinder were evaluated as a function of time. The depths of concrete leaching by boric acid solution derived from the reactive transport simulations were compared with the measured boric acid penetration depth.

  14. From thiol to sulfonic acid: modeling the oxidation pathway of protein thiols by hydrogen peroxide.

    PubMed

    van Bergen, Laura A H; Roos, Goedele; De Proft, Frank

    2014-08-01

    Hydrogen peroxide is a natural oxidant that can oxidize protein thiols (RSH) via sulfenic acid (RSOH) and sulfinic acid (RSO2H) to sulfonic acid (RSO3H). In this paper, we study the complete anionic and neutral oxidation pathway from thiol to sulfonic acid. Reaction barriers and reaction free energies for all three oxidation steps are computed, both for the isolated substrates and for the substrates in the presence of different model ligands (CH4, H2O, NH3) mimicking the enzymatic environment. We found for all three barriers that the anionic thiolate is more reactive than the neutral thiol. However, the assistance of the environment in the neutral pathway in a solvent-assisted proton-exchange (SAPE) mechanism can lower the reaction barrier noticeably. Polar ligands can decrease the reaction barriers, whereas apolar ligands do not influence the barrier heights. The same holds for the reaction energies: they decrease (become more negative) in the presence of polar ligands whereas apolar ligands do not have an influence. The consistently negative consecutive reaction energies for the oxidation in the anionic pathway when going from thiolate over sulfenic and sulfinic acid to sulfonic acid are in agreement with biological reversibility. PMID:25036614

  15. Interactions between hydrated cement paste and organic acids: Thermodynamic data and speciation modeling

    SciTech Connect

    De Windt, Laurent; Bertron, Alexandra; Larreur-Cayol, Steeves; Escadeillas, Gilles

    2015-03-15

    Interactions of short-chain organic acids with hydrated cement phases affect structure durability in the agro-food and nuclear waste industries but can also be used to modify cement properties. Most previous studies have been experimental, performed at fixed concentrations and pH, without quantitatively discriminating among polyacidity effects, or complexation and salt precipitation processes. This paper addresses such issues by thermodynamic equilibrium calculations for acetic, citric, oxalic, succinic acids and a simplified hydrated CEM-I. The thermodynamic constants collected from the literature allow the speciation to be modeled over a wide range of pH and concentrations. Citric and oxalic had a stronger chelating effect than acetic acid, while succinic acid was intermediate. Similarly, Ca-citrate and Ca-oxalate salts were more insoluble than Ca-acetate and Ca-succinate salts. Regarding aluminium complexation, hydroxyls, sulfates, and acid competition was highlighted. The exploration of acid mixtures showed the preponderant effect of oxalate and citrate over acetate and succinate.

  16. A global three-dimensional model of the stratospheric sulfuric acid layer

    NASA Technical Reports Server (NTRS)

    Golombek, Amram; Prinn, Ronald G.

    1993-01-01

    A 3D model which encompasses SO2 production from OCS, followed by its oxidation to gaseous H2SO4, the condensation-evaporation equilibrium of gaseous and particulate H2SO4, and finally particle condensation and rainout, is presently used to study processes maintaining the nonvolcanically-perturbed stratosphere's sulfuric acid layer. A comparison of the results thus obtained with remotely sensed stratospheric aerosol extinction data shows the model to simulate the general behavior of stratospheric aerosol extinction.

  17. Precipitation of heavy metals from acid mine drainage and their geochemical modeling

    NASA Astrophysics Data System (ADS)

    Petrilakova, Aneta; Balintova, Magdalena; Holub, Marian

    2014-06-01

    Geochemical modeling plays an increasingly vital role in a number of areas of geoscience, ranging from groundwater and surface water hydrology to environmental preservation and remediation. Geochemical modeling is also used to model the interaction processes at the water - sediment interface in acid mine drainage (AMD). AMD contains high concentrations of sulfate and dissolved metals and it is a serious environmental problem in eastern Slovakia. The paper is focused on comparing the results of laboratory precipitation of metal ions from AMD (the Smolnik creek, Slovakia) with the results obtained by geochemical modeling software Visual Minteq 3.0.

  18. Statistical Mechanics Model for the Interaction between the Neurotransmitter γ-Aminobutyric acid and GABAA Receptors

    NASA Astrophysics Data System (ADS)

    Zafar, Sufi; Saxena, Nina C.; Conrad, Kevin A.; Hussain, Arif

    2004-07-01

    Interactions between the neurotransmitter γ-aminobutyric acid (GABA) and GABAA receptor ion channels play an important role in the central nervous system. A statistical mechanics model is proposed for the interaction between GABA and GABAA receptors. The model provides good fits to the electrophysiology data as well as an estimation of receptor activation energies, and predicts the temperature dependence consistent with measurements. In addition, the model provides insights into single channel conductance measurements. This model is also applicable to other ligand-gated ion channels with similar pentameric structures.

  19. Proteomics-Based Metabolic Modeling Reveals That Fatty Acid Oxidation (FAO) Controls Endothelial Cell (EC) Permeability*

    PubMed Central

    Patella, Francesca; Schug, Zachary T.; Persi, Erez; Neilson, Lisa J.; Erami, Zahra; Avanzato, Daniele; Maione, Federica; Hernandez-Fernaud, Juan R.; Mackay, Gillian; Zheng, Liang; Reid, Steven; Frezza, Christian; Giraudo, Enrico; Fiorio Pla, Alessandra; Anderson, Kurt; Ruppin, Eytan; Gottlieb, Eyal; Zanivan, Sara

    2015-01-01

    Endothelial cells (ECs) play a key role to maintain the functionality of blood vessels. Altered EC permeability causes severe impairment in vessel stability and is a hallmark of pathologies such as cancer and thrombosis. Integrating label-free quantitative proteomics data into genome-wide metabolic modeling, we built up a model that predicts the metabolic fluxes in ECs when cultured on a tridimensional matrix and organize into a vascular-like network. We discovered how fatty acid oxidation increases when ECs are assembled into a fully formed network that can be disrupted by inhibiting CPT1A, the fatty acid oxidation rate-limiting enzyme. Acute CPT1A inhibition reduces cellular ATP levels and oxygen consumption, which are restored by replenishing the tricarboxylic acid cycle. Remarkably, global phosphoproteomic changes measured upon acute CPT1A inhibition pinpointed altered calcium signaling. Indeed, CPT1A inhibition increases intracellular calcium oscillations. Finally, inhibiting CPT1A induces hyperpermeability in vitro and leakage of blood vessel in vivo, which were restored blocking calcium influx or replenishing the tricarboxylic acid cycle. Fatty acid oxidation emerges as central regulator of endothelial functions and blood vessel stability and druggable pathway to control pathological vascular permeability. PMID:25573745

  20. Proteomics-based metabolic modeling reveals that fatty acid oxidation (FAO) controls endothelial cell (EC) permeability.

    PubMed

    Patella, Francesca; Schug, Zachary T; Persi, Erez; Neilson, Lisa J; Erami, Zahra; Avanzato, Daniele; Maione, Federica; Hernandez-Fernaud, Juan R; Mackay, Gillian; Zheng, Liang; Reid, Steven; Frezza, Christian; Giraudo, Enrico; Fiorio Pla, Alessandra; Anderson, Kurt; Ruppin, Eytan; Gottlieb, Eyal; Zanivan, Sara

    2015-03-01

    Endothelial cells (ECs) play a key role to maintain the functionality of blood vessels. Altered EC permeability causes severe impairment in vessel stability and is a hallmark of pathologies such as cancer and thrombosis. Integrating label-free quantitative proteomics data into genome-wide metabolic modeling, we built up a model that predicts the metabolic fluxes in ECs when cultured on a tridimensional matrix and organize into a vascular-like network. We discovered how fatty acid oxidation increases when ECs are assembled into a fully formed network that can be disrupted by inhibiting CPT1A, the fatty acid oxidation rate-limiting enzyme. Acute CPT1A inhibition reduces cellular ATP levels and oxygen consumption, which are restored by replenishing the tricarboxylic acid cycle. Remarkably, global phosphoproteomic changes measured upon acute CPT1A inhibition pinpointed altered calcium signaling. Indeed, CPT1A inhibition increases intracellular calcium oscillations. Finally, inhibiting CPT1A induces hyperpermeability in vitro and leakage of blood vessel in vivo, which were restored blocking calcium influx or replenishing the tricarboxylic acid cycle. Fatty acid oxidation emerges as central regulator of endothelial functions and blood vessel stability and druggable pathway to control pathological vascular permeability. PMID:25573745

  1. Isotherm-Based Thermodynamic Models for Solute Activities of Organic Acids with Consideration of Partial Dissociation.

    PubMed

    Nandy, Lucy; Ohm, Peter B; Dutcher, Cari S

    2016-06-23

    Organic acids make up a significant fraction of the organic mass in atmospheric aerosol particles. The calculation of gas-liquid-solid equilibrium partitioning of the organic acid is therefore critical for accurate determination of atmospheric aerosol physicochemical properties and processes such as new particle formation and activation to cloud condensation nuclei. Previously, an adsorption isotherm-based statistical thermodynamic model was developed for capturing solute concentration-activity relationships for multicomponent aqueous solutions over the entire concentration range (Dutcher et al. J. Phys. Chem. C/A 2011, 2012, 2013), with model parameters for energies of adsorption successfully related to dipole-dipole electrostatic forces in solute-solvent and solvent-solvent interactions for both electrolytes and organics (Ohm et al. J. Phys. Chem. A 2015). However, careful attention is needed for weakly dissociating semivolatile organic acids. Dicarboxylic acids, such as malonic acid and glutaric acid are treated here as a mixture of nondissociated organic solute (HA) and dissociated solute (H(+) + A(-)). It was found that the apparent dissociation was greater than that predicted by known dissociation constants alone, emphasizing the effect of dissociation on osmotic and activity coefficient predictions. To avoid additional parametrization from the mixture approach, an expression was used to relate the Debye-Hückel hard-core collision diameter to the adjustable solute-solvent intermolecular distance. An improved reference state treatment for electrolyte-organic aqueous mixtures, such as that observed here with partial dissociation, has also been proposed. This work results in predictive correlations for estimation of organic acid and water activities for which there is little or no activity data. PMID:27222917

  2. Fatty Acid Chain Length Dependence of Phase Separation Kinetics in Stratum Corneum Models by IR Spectroscopy.

    PubMed

    Mendelsohn, Richard; Rabie, Emann; Walters, Russel M; Flach, Carol R

    2015-07-30

    The main barrier to permeability in human skin resides in the stratum corneum (SC), a layered structure consisting of anucleated, flattened cells (corneocytes) embedded in a heterogeneous lamellar lipid matrix. While lipid structures and packing propensities in the SC and in SC models have been extensively investigated, only limited data are available concerning the kinetics and mechanism of formation of lamellar phases and particular lipid packing motifs. In our prior investigation, kinetic IR spectroscopy measurements probed the temporal sequence of phase separation leading to ordered structures in a three component SC model of equimolar structurally heterogeneous ceramide[NS], chain perdeuterated stearic acid, and cholesterol. In the current work, the phase separation kinetic effects of specific fatty acid chain lengths with a synthetic structurally homogeneous ceramide[NS] in similar ternary mixtures are examined. These are compared with a mixture containing ceramide[NS] with an unsaturated acid chain. The kinetic events are sensitive to the difference in chain lengths between the ceramide acid chain and the fatty acid as well as to the presence of unsaturation in the former. The observed kinetic behaviors span a wide range of phase separation times, ranging from the formation of a solid solution stable for at least 200 h, to a system in which an orthorhombic fatty acid structure is essentially completely formed within the time resolution of the experiment (15 min). The data seem to offer some features of a spinodal phase separation at relatively short times. Overall the approach offers a possible means for addressing several unanswered questions pertinent to skin pharmacology, such as the roles of a wide variety of ceramide and fatty acid species and the design of therapeutic interventions for repair of pathological conditions of the SC. PMID:26131756

  3. Improving Evolutionary Models for Mitochondrial Protein Data with Site-Class Specific Amino Acid Exchangeability Matrices

    PubMed Central

    Dunn, Katherine A.; Jiang, Wenyi; Field, Christopher; Bielawski, Joseph P.

    2013-01-01

    Adequate modeling of mitochondrial sequence evolution is an essential component of mitochondrial phylogenomics (comparative mitogenomics). There is wide recognition within the field that lineage-specific aspects of mitochondrial evolution should be accommodated through lineage-specific amino-acid exchangeability matrices (e.g., mtMam for mammalian data). However, such a matrix must be applied to all sites and this implies that all sites are subject to the same, or largely similar, evolutionary constraints. This assumption is unjustified. Indeed, substantial differences are expected to arise from three-dimensional structures that impose different physiochemical environments on individual amino acid residues. The objectives of this paper are (1) to investigate the extent to which amino acid evolution varies among sites of mitochondrial proteins, and (2) to assess the potential benefits of explicitly modeling such variability. To achieve this, we developed a novel method for partitioning sites based on amino acid physiochemical properties. We apply this method to two datasets derived from complete mitochondrial genomes of mammals and fish, and use maximum likelihood to estimate amino acid exchangeabilities for the different groups of sites. Using this approach we identified large groups of sites evolving under unique physiochemical constraints. Estimates of amino acid exchangeabilities differed significantly among such groups. Moreover, we found that joint estimates of amino acid exchangeabilities do not adequately represent the natural variability in evolutionary processes among sites of mitochondrial proteins. Significant improvements in likelihood are obtained when the new matrices are employed. We also find that maximum likelihood estimates of branch lengths can be strongly impacted. We provide sets of matrices suitable for groups of sites subject to similar physiochemical constraints, and discuss how they might be used to analyze real data. We also discuss how

  4. An Integrated Spin-Labeling/Computational-Modeling Approach for Mapping Global Structures of Nucleic Acids

    PubMed Central

    Tangprasertchai, Narin S.; Zhang, Xiaojun; Ding, Yuan; Tham, Kenneth; Rohs, Remo; Haworth, Ian S.; Qin, Peter Z.

    2015-01-01

    The technique of site-directed spin labeling (SDSL) provides unique information on biomolecules by monitoring the behavior of a stable radical tag (i.e., spin label) using electron paramagnetic resonance (EPR) spectroscopy. In this chapter, we describe an approach in which SDSL is integrated with computational modeling to map conformations of nucleic acids. This approach builds upon a SDSL tool kit previously developed and validated, which includes three components: (i) a nucleotide-independent nitroxide probe, designated as R5, which can be efficiently attached at defined sites within arbitrary nucleic acid sequences; (ii) inter-R5 distances in the nanometer range, measured via pulsed EPR; and (iii) an efficient program, called NASNOX, that computes inter-R5 distances on given nucleic acid structures. Following a general framework of data mining, our approach uses multiple sets of measured inter-R5 distances to retrieve “correct” all-atom models from a large ensemble of models. The pool of models can be generated independently without relying on the inter-R5 distances, thus allowing a large degree of flexibility in integrating the SDSL-measured distances with a modeling approach best suited for the specific system under investigation. As such, the integrative experimental/computational approach described here represents a hybrid method for determining all-atom models based on experimentally-derived distance measurements. PMID:26477260

  5. Animal models for determining amino acid digestibility in humans - a review.

    PubMed

    Deglaire, Amelie; Moughan, Paul J

    2012-08-01

    Animal models have been commonly used for determining amino acid digestibility in humans. This allows digestibility assays to be undertaken more efficiently than those undertaken using humans directly. The laboratory rat, usually considered as a suitable animal model, has been widely used, especially as the rat is easy to raise and relatively inexpensive to house. Although more technically demanding, the pig has also been promoted as a useful model for human nutrition studies. It may be a better model than the rat, as it is a meal eater, its upper digestive tract is anatomically and physiologically closer to that of humans and it eats most foods consumed by humans. Amino acid digestibility may be determined either at the faecal or the ileal level, the latter being considered the most accurate. This contribution evaluates the suitability of the rat and pig as animal models for assessing ileal and faecal amino acid digestibility in humans. The drawbacks and advantages of using these animal models are discussed. The review is based mainly on results from controlled studies comparing both species; however, as the number of these studies is limited, data from indirect comparisons also provide insight. PMID:23107538

  6. An Integrated Spin-Labeling/Computational-Modeling Approach for Mapping Global Structures of Nucleic Acids.

    PubMed

    Tangprasertchai, Narin S; Zhang, Xiaojun; Ding, Yuan; Tham, Kenneth; Rohs, Remo; Haworth, Ian S; Qin, Peter Z

    2015-01-01

    The technique of site-directed spin labeling (SDSL) provides unique information on biomolecules by monitoring the behavior of a stable radical tag (i.e., spin label) using electron paramagnetic resonance (EPR) spectroscopy. In this chapter, we describe an approach in which SDSL is integrated with computational modeling to map conformations of nucleic acids. This approach builds upon a SDSL tool kit previously developed and validated, which includes three components: (i) a nucleotide-independent nitroxide probe, designated as R5, which can be efficiently attached at defined sites within arbitrary nucleic acid sequences; (ii) inter-R5 distances in the nanometer range, measured via pulsed EPR; and (iii) an efficient program, called NASNOX, that computes inter-R5 distances on given nucleic acid structures. Following a general framework of data mining, our approach uses multiple sets of measured inter-R5 distances to retrieve "correct" all-atom models from a large ensemble of models. The pool of models can be generated independently without relying on the inter-R5 distances, thus allowing a large degree of flexibility in integrating the SDSL-measured distances with a modeling approach best suited for the specific system under investigation. As such, the integrative experimental/computational approach described here represents a hybrid method for determining all-atom models based on experimentally-derived distance measurements. PMID:26477260

  7. Selective Constraints on Amino Acids Estimated by a Mechanistic Codon Substitution Model with Multiple Nucleotide Changes

    PubMed Central

    Miyazawa, Sanzo

    2011-01-01

    Background Empirical substitution matrices represent the average tendencies of substitutions over various protein families by sacrificing gene-level resolution. We develop a codon-based model, in which mutational tendencies of codon, a genetic code, and the strength of selective constraints against amino acid replacements can be tailored to a given gene. First, selective constraints averaged over proteins are estimated by maximizing the likelihood of each 1-PAM matrix of empirical amino acid (JTT, WAG, and LG) and codon (KHG) substitution matrices. Then, selective constraints specific to given proteins are approximated as a linear function of those estimated from the empirical substitution matrices. Results Akaike information criterion (AIC) values indicate that a model allowing multiple nucleotide changes fits the empirical substitution matrices significantly better. Also, the ML estimates of transition-transversion bias obtained from these empirical matrices are not so large as previously estimated. The selective constraints are characteristic of proteins rather than species. However, their relative strengths among amino acid pairs can be approximated not to depend very much on protein families but amino acid pairs, because the present model, in which selective constraints are approximated to be a linear function of those estimated from the JTT/WAG/LG/KHG matrices, can provide a good fit to other empirical substitution matrices including cpREV for chloroplast proteins and mtREV for vertebrate mitochondrial proteins. Conclusions/Significance The present codon-based model with the ML estimates of selective constraints and with adjustable mutation rates of nucleotide would be useful as a simple substitution model in ML and Bayesian inferences of molecular phylogenetic trees, and enables us to obtain biologically meaningful information at both nucleotide and amino acid levels from codon and protein sequences. PMID:21445250

  8. Geochemistry, mineralogy, and chemical modeling of the acid crater lake of Kawah Ijen Volcano, Indonesia

    NASA Astrophysics Data System (ADS)

    Delmelle, Pierre; Bernard, Alain

    1994-06-01

    The Kawah Ijen volcano—with a record of phreatic eruptions—has its 1000 m wide crater filled with a lake that has existed for at least one century. At present, the lake waters are hot ( T ≈ 37° C), strongly mineralized (TDS = 105 g/L) and extremely acidic ( pH ≈ 0.4). By its volume, the Javanese lake is probably the largest accumulation in the world of such acidic waters. Mineralogy of the suspended solids within the lake waters suggests that concentrations of Si, Ca, Ti, and Ba are controlled by precipitation of silica, gypsum, anatase, and barite. Lake sediment is composed of chemical precipitates with composition similar to the suspended solids. Thermodynamic calculations predict that the lake waters have reached equilibrium with respect to α-cristobalite, barite, gypsum, anglesite, celestite, and amorphous silica, in agreement with the analytical observations. Significant concentrations of ferric iron suggest that the current lake waters are fairly oxidized. Sulfides are absent in the water column but are always present in the native S spherules that form porous aggregates which float on the lake. The presence of native S provides direct evidence of more reduced conditions at the lake floor where H 2S is probably being injected into the lake. With progressive addition of H 2S to the acid waters, native S, pyrite, and enargite are theoretically predicted to be saturated. Reactions between upward streaming H 2S-bearing gases discharged by subaqueous fumaroles, and metals dissolved in the acidic waters could initiate precipitation of these sulfides. A model of direct absorption of hot magmatic gases into cool water accounts for the extreme acidity of the crater lake. Results show that strongly acidic, sulfate-rich solutions are formed under oxidizing conditions at high gas/water ratios. Reactions between the acidic fluids and the Ijen andesite were modeled to account for elevated cation concentrations in lake water. Current concentrations of conservative

  9. Retinoic acid signalling in gastrointestinal parasite infections: lessons from mouse models.

    PubMed

    Hurst, R J M; Else, K J

    2012-07-01

    Retinoic acid or vitamin A is important for an extensive range of biological processes, including immunomodulatory functions, however, its role in gastrointestinal parasite infections is not yet clear. Despite this, parasite infected individuals are often supplemented with vitamin A, given the co-localised prevalence of parasitic infections and vitamin deficiencies. Therefore, it is important to understand the impact of this vitamin on the immune responses to gastrointestinal parasites. Here, we review data regarding the role of retinoic acid signalling in mouse models of intestinal nematode infection, with a view to understanding better the practice of giving vitamin A supplements to worm-infected people. PMID:22443219

  10. A coarse-grained model for amorphous and crystalline fatty acids

    NASA Astrophysics Data System (ADS)

    Hadley, K. R.; McCabe, C.

    2010-04-01

    Fatty acids constitute one of the main components of the lipid lamellae in the top layer of the skin, known as the stratum corneum, which acts as a barrier to foreign substances entering the body and to water leaving the body. To better understand the mechanics of the skin, a molecular-level understanding of the structure of the lamellae needs to be investigated. As a first step toward this goal, the current work involves the development of a coarse-grained model for fatty acids in an amorphous and a crystalline state. In order to retain the structural details of the atomistic molecules, radial distribution functions have been used to provide target data against which the coarse-grained force field is optimized. The optimization was achieved using the method developed by Reith, Pütz, and Müller-Plathe with a damping factor introduced into the updating scheme to facilitate the convergence against the crystalline radial distribution functions. Using this approach, a transferable force field has been developed for both crystalline and amorphous systems that can be used to describe fatty acids of different chain lengths. We are unaware of any other coarse-grained model in the literature that has been developed to study solid phases. Additionally, the amorphous force field has been shown to accurately model mixtures of different free fatty acids based on the potentials derived from pure lipid systems.

  11. Kinetic model of water disinfection using peracetic acid including synergistic effects.

    PubMed

    Flores, Marina J; Brandi, Rodolfo J; Cassano, Alberto E; Labas, Marisol D

    2016-01-01

    The disinfection efficiencies of a commercial mixture of peracetic acid against Escherichia coli were studied in laboratory scale experiments. The joint and separate action of two disinfectant agents, hydrogen peroxide and peracetic acid, were evaluated in order to observe synergistic effects. A kinetic model for each component of the mixture and for the commercial mixture was proposed. Through simple mathematical equations, the model describes different stages of attack by disinfectants during the inactivation process. Based on the experiments and the kinetic parameters obtained, it could be established that the efficiency of hydrogen peroxide was much lower than that of peracetic acid alone. However, the contribution of hydrogen peroxide was very important in the commercial mixture. It should be noted that this improvement occurred only after peracetic acid had initiated the attack on the cell. This synergistic effect was successfully explained by the proposed scheme and was verified by experimental results. Besides providing a clearer mechanistic understanding of water disinfection, such models may improve our ability to design reactors. PMID:26819382

  12. Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.

    PubMed

    Baggioli, Alberto; Crescenzi, Orlando; Field, Martin J; Castiglione, Franca; Raos, Guido

    2013-01-28

    We examine several computational strategies for the prediction of the (17)O-NMR shielding constants for a selection of organic acids and peracids in aqueous solution. In particular, we consider water (the solvent and reference for the chemical shifts), hydrogen peroxide, acetic acid, lactic acid and peracetic acid. First of all, we demonstrate that the PBE0 density functional in combination with the 6-311+G(d,p) basis set provides an excellent compromise between computational cost and accuracy in the calculation of the shielding constants. Next, we move on to the problem of the solvent representation. Our results confirm the shortcomings of the Polarizable Continuum Model (PCM) in the description of systems susceptible to strong hydrogen bonding interactions, while at the same time they demonstrate its usefulness within a molecular-continuum approach, whereby PCM is applied to describe the solvation of the solute surrounded by some explicit solvent molecules. We examine different models of the solvation shells, sampling their configurations using both energy minimizations of finite clusters and molecular dynamics simulations of bulk systems. Hybrid molecular dynamics simulations, in which the solute is described at the PM6 semiempirical level and the solvent by the TIP3P model, prove to be a promising sampling method for medium-to-large sized systems. The roles of solvent shell size and structure are also briefly discussed. PMID:23223608

  13. Whole body acid-base and fluid-electrolyte balance: a mathematical model.

    PubMed

    Wolf, Matthew B

    2013-10-15

    A cellular compartment was added to our previous mathematical model of steady-state acid-base and fluid-electrolyte chemistry to gain further understanding and aid diagnosis of complex disorders involving cellular involvement in critically ill patients. An important hypothesis to be validated was that the thermodynamic, standard free-energy of cellular H(+) and Na(+) pumps remained constant under all conditions. In addition, a hydrostatic-osmotic pressure balance was assumed to describe fluid exchange between plasma and interstitial fluid, including incorporation of compliance curves of vascular and interstitial spaces. The description of the cellular compartment was validated by close comparison of measured and model-predicted cellular pH and electrolyte changes in vitro and in vivo. The new description of plasma-interstitial fluid exchange was validated using measured changes in fluid volumes after isoosmotic and hyperosmotic fluid infusions of NaCl and NaHCO3. The validated model was used to explain the role of cells in the mechanism of saline or dilutional acidosis and acid-base effects of acidic or basic fluid infusions and the acid-base disorder due to potassium depletion. A module was created that would allow users, who do not possess the software, to determine, for free, the results of fluid infusions and urinary losses of water and solutes to the whole body. PMID:23884137

  14. Modeling and parameters identification of 2-keto-L-gulonic acid fed-batch fermentation.

    PubMed

    Wang, Tao; Sun, Jibin; Yuan, Jingqi

    2015-04-01

    This article presents a modeling approach for industrial 2-keto-L-gulonic acid (2-KGA) fed-batch fermentation by the mixed culture of Ketogulonicigenium vulgare (K. vulgare) and Bacillus megaterium (B. megaterium). A macrokinetic model of K. vulgare is constructed based on the simplified metabolic pathways. The reaction rates obtained from the macrokinetic model are then coupled into a bioreactor model such that the relationship between substrate feeding rates and the main state variables, e.g., the concentrations of the biomass, substrate and product, is constructed. A differential evolution algorithm using the Lozi map as the random number generator is utilized to perform the model parameters identification, with the industrial data of 2-KGA fed-batch fermentation. Validation results demonstrate that the model simulations of substrate and product concentrations are well in coincidence with the measurements. Furthermore, the model simulations of biomass concentrations reflect principally the growth kinetics of the two microbes in the mixed culture. PMID:25348654

  15. Modeling analysis of the benefits of Crassulacean acid metabolism (CAM) for sustainable agriculture in arid regions

    NASA Astrophysics Data System (ADS)

    Bartlett, M. S.; Vico, G.; Porporato, A. M.

    2012-12-01

    In view of the pressing needs to sustainably manage water and soil resources, especially in arid and semi-arid regions, here we propose a new carbon assimilation model that couples a simple yet mechanistic description of Crassulacean acid metabolism (CAM) photosynthesis to the soil-plant-atmosphere continuum. The model captures the full coupling of the CAM photosynthetic pathway with fluctuations in environmental conditions (cycles of light availability and air humidity, changes in soil moisture as driven by plant transpiration and rainfall occurrence). As such, the model is capable of reproducing the different phases of CAM, including daytime stomatal closure and photosynthesis from malic acid, afternoon stomatal opening for direct carbon assimilation, and nighttime stomatal opening for CO2 uptake and malic acid synthesis. Thanks to its versatility, our model allows us to relate CAM productivity, for both obligate and facultative CAM plants, to various soil moisture conditions including hydroclimatic scenarios of rainfall frequency and intensity as well as different night-time conditions of temperature, wind speed, and humidity. Our analyses show the potential productive benefits of CAM cultivation in dryland environments as feedstock and possible biofuel source, in terms of sustainable water use and economic benefits. In particular, the model is used to explore conditions where CAM plant resiliency to water stress makes these plants a more sustainable alternative to C3 and C4 species for potential deficit irrigation.

  16. A log-normal distribution model for the molecular weight of aquatic fulvic acids

    USGS Publications Warehouse

    Cabaniss, S.E.; Zhou, Q.; Maurice, P.A.; Chin, Y.-P.; Aiken, G.R.

    2000-01-01

    The molecular weight of humic substances influences their proton and metal binding, organic pollutant partitioning, adsorption onto minerals and activated carbon, and behavior during water treatment. We propose a lognormal model for the molecular weight distribution in aquatic fulvic acids to provide a conceptual framework for studying these size effects. The normal curve mean and standard deviation are readily calculated from measured M(n) and M(w) and vary from 2.7 to 3 for the means and from 0.28 to 0.37 for the standard deviations for typical aquatic fulvic acids. The model is consistent with several types of molecular weight data, including the shapes of high- pressure size-exclusion chromatography (HP-SEC) peaks. Applications of the model to electrostatic interactions, pollutant solubilization, and adsorption are explored in illustrative calculations.The molecular weight of humic substances influences their proton and metal binding, organic pollutant partitioning, adsorption onto minerals and activated carbon, and behavior during water treatment. We propose a log-normal model for the molecular weight distribution in aquatic fulvic acids to provide a conceptual framework for studying these size effects. The normal curve mean and standard deviation are readily calculated from measured Mn and Mw and vary from 2.7 to 3 for the means and from 0.28 to 0.37 for the standard deviations for typical aquatic fulvic acids. The model is consistent with several type's of molecular weight data, including the shapes of high-pressure size-exclusion chromatography (HP-SEC) peaks. Applications of the model to electrostatic interactions, pollutant solubilization, and adsorption are explored in illustrative calculations.

  17. Ascorbic acid metabolism in protection against free radicals: A radiation model

    SciTech Connect

    Rose, R.C. )

    1990-06-15

    The role of ascorbic acid in scavenging free radicals was evaluated in a model of mammalian colonic epithelium homogenized in physiologic buffer and exposed to ionizing radiation. Ascorbic acid interacts with hydroxyl free radicals, resulting in production of the ascorbate free radical (AFR). Colonic mucosa contains a soluble factor that is heat sensitive, PCA precipitable and is contained within 1,000 MW dialysis tubing; it uses GSH and cysteine to reduce AFR. The factor from rat colon is fractionated between 55 and 70% saturation with solid (NH4)2SO4; a 3-4 fold increase in enzyme activity was achieved. We suggest that the factor is a cytosolic enzyme appropriately referred to as soluble AFR-reductase. This information provides insight into the mechanism by which ascorbic acid protects against damage by hydroxyl free radicals.

  18. A model for protocellular coordination of nucleic acid and protein syntheses

    NASA Technical Reports Server (NTRS)

    Fox, S. W.

    1981-01-01

    The proteinoid model for the coordination of protein synthesis with nucleic acid coding within the evolving protocell is discussed. Evidence for the self-ordering of amino acid chains, which would enhance the catalytic activity of a lysine-rich proteinoid, is presented, along with that for the preferential formation of microparticles, particularly proteinoid microparticles, in various solutions. Demonstrations of the catalytic activity of lysine-rich proteinoids in the synthesis of peptide and internucleotide bonds are pointed out. The view of evolution as a two stage sequence in which the geological synthesis of peptides evolved to the protocellular synthesis of peptides and oligonucleotides is discussed, and contrasted with the alternative view, in accord with the central dogma, that nucleic acids arose first then governed the production of proteins and protocells.

  19. RAINS-ASIA: An assessment model for acid deposition in Asia

    SciTech Connect

    Downing, R.J.; Ramankutty, R.; Shah, J.J.

    1997-08-31

    Asia`s rapid economic growth has fueled a growing appetite for commercial energy, which is satisfied by fossil fuels that emit pollutants. These pollutants are oxidized and transported into the atmosphere, creating acidic depositions known as acid rain that can damage foliage, soils, and surface waters. At current energy consumption growth rates, by the year 2000 sulfur dioxide emissions from Asia will surpass the emissions of North America and Europe combined. RAINS-ASIA is an assessment tool developed by the World Bank, the Asian Development Bank, and donors to study the implications of alternative energy development strategies for air pollution and acid rain and to help identify cost-effective abatement methods. This report provides an overview of the model and some results of analyses that have been conducted as part of the RAINS-ASIA program.

  20. Extending the Diffuse Layer Model of Surface Acidity Constant Behavior: II. Estimation of Intrinsic Acidity and Electrolyte Ion Site Binding Constants

    EPA Science Inventory

    The two-pK metal oxide surface acidity constant model relies on generic mass action expressions of the form: Ka = [>SOHx-1x-2]aH+EXP(-ΔGexcess/RT)/[>SOHxX-l] where x equals 1 or 2. While all current two-pK surface complexation models require numerical estimates of "intrinsic" aci...

  1. Modeling aluminum-silicon chemistries and application to Australian acidic playa lakes as analogues for Mars

    NASA Astrophysics Data System (ADS)

    Marion, G. M.; Crowley, J. K.; Thomson, B. J.; Kargel, J. S.; Bridges, N. T.; Hook, S. J.; Baldridge, A.; Brown, A. J.; Ribeiro da Luz, B.; de Souza Filho, C. R.

    2009-06-01

    Recent Mars missions have stimulated considerable thinking about the surficial geochemical evolution of Mars. Among the major relevant findings are the presence in Meridiani Planum sediments of the mineral jarosite (a ferric sulfate salt) and related minerals that require formation from an acid-salt brine and oxidizing environment. Similar mineralogies have been observed in acidic saline lake sediments in Western Australia (WA), and these lakes have been proposed as analogues for acidic sedimentary environments on Mars. The prior version of the equilibrium chemical thermodynamic FREZCHEM model lacked Al and Si chemistries that are needed to appropriately model acidic aqueous geochemistries on Earth and Mars. The objectives of this work were to (1) add Al and Si chemistries to the FREZCHEM model, (2) extend these chemistries to low temperatures (<0 °C), if possible, and (3) use the reformulated model to investigate parallels in the mineral precipitation behavior of acidic Australian lakes and hypothetical Martian brines. FREZCHEM is an equilibrium chemical thermodynamic model parameterized for concentrated electrolyte solutions using the Pitzer approach for the temperature range from <-70 to 25 °C and the pressure range from 1 to 1000 bars. Aluminum chloride and sulfate mineral parameterizations were based on experimental data. Aluminum hydroxide and silicon mineral parameterizations were based on Gibbs free energy and enthalpy data. New aluminum and silicon parameterizations added 12 new aluminum/silicon minerals to this Na-K-Mg-Ca-Fe(II)-Fe(III)-Al-H-Cl-Br-SO 4-NO 3-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system that now contain 95 solid phases. There were similarities, differences, and uncertainties between Australian acidic, saline playa lakes and waters that likely led to the Burns formation salt accumulations on Mars. Both systems are similar in that they are dominated by (1) acidic, saline ground waters and sediments, (2) Ca and/or Mg sulfates, and (3) iron

  2. Modeling aluminum-silicon chemistries and application to Australian acidic playa lakes as analogues for Mars

    USGS Publications Warehouse

    Marion, G.M.; Crowley, J.K.; Thomson, B.J.; Kargel, J.S.; Bridges, N.T.; Hook, S.J.; Baldridge, A.; Brown, A.J.; Ribeiro da Luz, B.; de Souza, Filho C.R.

    2009-01-01

    Recent Mars missions have stimulated considerable thinking about the surficial geochemical evolution of Mars. Among the major relevant findings are the presence in Meridiani Planum sediments of the mineral jarosite (a ferric sulfate salt) and related minerals that require formation from an acid-salt brine and oxidizing environment. Similar mineralogies have been observed in acidic saline lake sediments in Western Australia (WA), and these lakes have been proposed as analogues for acidic sedimentary environments on Mars. The prior version of the equilibrium chemical thermodynamic FREZCHEM model lacked Al and Si chemistries that are needed to appropriately model acidic aqueous geochemistries on Earth and Mars. The objectives of this work were to (1) add Al and Si chemistries to the FREZCHEM model, (2) extend these chemistries to low temperatures (<0 ??C), if possible, and (3) use the reformulated model to investigate parallels in the mineral precipitation behavior of acidic Australian lakes and hypothetical Martian brines. FREZCHEM is an equilibrium chemical thermodynamic model parameterized for concentrated electrolyte solutions using the Pitzer approach for the temperature range from <-70 to 25 ??C and the pressure range from 1 to 1000 bars. Aluminum chloride and sulfate mineral parameterizations were based on experimental data. Aluminum hydroxide and silicon mineral parameterizations were based on Gibbs free energy and enthalpy data. New aluminum and silicon parameterizations added 12 new aluminum/silicon minerals to this Na-K-Mg-Ca-Fe(II)-Fe(III)-Al-H-Cl-Br-SO4-NO3-OH-HCO3-CO3-CO2-O2-CH4-Si-H2O system that now contain 95 solid phases. There were similarities, differences, and uncertainties between Australian acidic, saline playa lakes and waters that likely led to the Burns formation salt accumulations on Mars. Both systems are similar in that they are dominated by (1) acidic, saline ground waters and sediments, (2) Ca and/or Mg sulfates, and (3) iron

  3. Comparison of trichostatin A and valproic acid treatment regimens in a mouse model of kidney fibrosis

    SciTech Connect

    Van Beneden, Katrien; Geers, Caroline; Pauwels, Marina; Mannaerts, Inge; Wissing, Karl M.; Van den Branden, Christiane; Grunsven, Leo A. van

    2013-09-01

    Histone deacetylase (HDAC) inhibitors are promising new compounds for the therapy of fibrotic diseases. In this study we compared the effect of two HDAC inhibitors, trichostatin A and valproic acid, in an experimental model of kidney fibrosis. In mice, doxorubicin (adriamycin) can cause nephropathy characterized by chronic proteinuria, glomerular damage and interstitial inflammation and fibrosis, as seen in human focal segmental glomerulosclerosis. Two treatment regimens were applied, treatment was either started prior to the doxorubicin insult or delayed until a significant degree of proteinuria and fibrosis was present. Pre-treatment of trichostatin A significantly hampered glomerulosclerosis and tubulointerstitial fibrosis, as did the pre-treatment with valproic acid. In contrast, the development of proteinuria was only completely inhibited in the pre-treated valproic acid group, and not in the pre-treated trichostatin A animals. In the postponed treatment with valproic acid, a complete resolution of established doxorubicin-induced proteinuria was achieved within three days, whereas trichostatin A could not correct proteinuria in such a treatment regimen. However, both postponed regimens have comparable efficacy in maintaining the kidney fibrosis to the level reached at the start of the treatments. Moreover, not only the process of fibrosis, but also renal inflammation was attenuated by both HDAC inhibitors. Our data confirm a role for HDACs in renal fibrogenesis and point towards a therapeutic potential for HDAC inhibitors. The effect on renal disease progression and manifestation can however be different for individual HDAC inhibitors. - Highlights: • Valproic acid is a potent antiproteinuric drug, whereas trichostatin A is not. • Trichostatin A and valproic acid reduce kidney fibrosis in doxorubicin nephropathy. • Both valproic acid and trichostatin A attenuate renal inflammation.

  4. Radiolytic Modification of Sulfur Containing Acidic Amino Residues in Model Peptides: Fundamental Studies for Protein Footprinting

    SciTech Connect

    Xu,G.; Chance, M.

    2005-01-01

    Protein footprinting based on hydroxyl radical-mediated modification and quantitative mass spectroscopic analysis is a proven technique for examining protein structure, protein-ligand interactions, and structural allostery upon protein complex formation. The reactive and solvent-accessible amino acid side chains function as structural probes; however, correct structural analysis depends on the identification and quantification of all the relevant oxidative modifications within the protein sequence. Sulfur-containing amino acids are oxidized readily and the mechanisms of oxidation are particularly complex, although they have been extensively investigated by EPR and other spectroscopic methods. Here we have undertaken a detailed mass spectrometry study (using electrospray ionization mass spectrometry and tandem mass spectrometry) of model peptides containing cysteine (Cys-SH), cystine (disulfide bonded Cys), and methionine after oxidation using {gamma}-rays or synchrotron X-rays and have compared these results to those expected from oxidation mechanisms proposed in the literature. Radiolysis of cysteine leads to cysteine sulfonic acid (+48 Da mass shift) and cystine as the major products; other minor products including cysteine sulfinic acid (+32 Da mass shift) and serine (-16 Da mass shift) are observed. Radiolysis of cystine results in the oxidative opening of the disulfide bond and generation of cysteine sulfonic acid and sulfinic acid; however, the rate of oxidation is significantly less than that for cysteine. Radiolysis of methionine gives rise primarily to methionine sulfoxide (+16 Da mass shift); this can be further oxidized to methionine sulfone (+32 Da mass shift) or another product with a -32 Da mass shift likely due to aldehyde formation at the {gamma}-carbon. Due to the high reactivity of sulfur-containing amino acids, the extent of oxidation is easily influenced by secondary oxidation events or the presence of redox reagents used in standard proteolytic

  5. Codon and Amino Acid Usage Are Shaped by Selection Across Divergent Model Organisms of the Pancrustacea.

    PubMed

    Whittle, Carrie A; Extavour, Cassandra G

    2015-11-01

    In protein-coding genes, synonymous codon usage and amino acid composition correlate to expression in some eukaryotes, and may result from translational selection. Here, we studied large-scale RNA-seq data from three divergent arthropod models, including cricket (Gryllus bimaculatus), milkweed bug (Oncopeltus fasciatus), and the amphipod crustacean Parhyale hawaiensis, and tested for optimization of codon and amino acid usage relative to expression level. We report strong signals of AT3 optimal codons (those favored in highly expressed genes) in G. bimaculatus and O. fasciatus, whereas weaker signs of GC3 optimal codons were found in P. hawaiensis, suggesting selection on codon usage in all three organisms. Further, in G. bimaculatus and O. fasciatus, high expression was associated with lowered frequency of amino acids with large size/complexity (S/C) scores in favor of those with intermediate S/C values; thus, selection may favor smaller amino acids while retaining those of moderate size for protein stability or conformation. In P. hawaiensis, highly transcribed genes had elevated frequency of amino acids with large and small S/C scores, suggesting a complex dynamic in this crustacean. In all species, the highly transcribed genes appeared to favor short proteins, high optimal codon usage, specific amino acids, and were preferentially involved in cell-cycling and protein synthesis. Together, based on examination of 1,680,067, 1,667,783, and 1,326,896 codon sites in G. bimaculatus, O. fasciatus, and P. hawaiensis, respectively, we conclude that translational selection shapes codon and amino acid usage in these three Pancrustacean arthropods. PMID:26384771

  6. Codon and Amino Acid Usage Are Shaped by Selection Across Divergent Model Organisms of the Pancrustacea

    PubMed Central

    Whittle, Carrie A.; Extavour, Cassandra G.

    2015-01-01

    In protein-coding genes, synonymous codon usage and amino acid composition correlate to expression in some eukaryotes, and may result from translational selection. Here, we studied large-scale RNA-seq data from three divergent arthropod models, including cricket (Gryllus bimaculatus), milkweed bug (Oncopeltus fasciatus), and the amphipod crustacean Parhyale hawaiensis, and tested for optimization of codon and amino acid usage relative to expression level. We report strong signals of AT3 optimal codons (those favored in highly expressed genes) in G. bimaculatus and O. fasciatus, whereas weaker signs of GC3 optimal codons were found in P. hawaiensis, suggesting selection on codon usage in all three organisms. Further, in G. bimaculatus and O. fasciatus, high expression was associated with lowered frequency of amino acids with large size/complexity (S/C) scores in favor of those with intermediate S/C values; thus, selection may favor smaller amino acids while retaining those of moderate size for protein stability or conformation. In P. hawaiensis, highly transcribed genes had elevated frequency of amino acids with large and small S/C scores, suggesting a complex dynamic in this crustacean. In all species, the highly transcribed genes appeared to favor short proteins, high optimal codon usage, specific amino acids, and were preferentially involved in cell-cycling and protein synthesis. Together, based on examination of 1,680,067, 1,667,783, and 1,326,896 codon sites in G. bimaculatus, O. fasciatus, and P. hawaiensis, respectively, we conclude that translational selection shapes codon and amino acid usage in these three Pancrustacean arthropods. PMID:26384771

  7. Conceptual models of the formation of acid-rock drainage at road cuts in Tennessee

    USGS Publications Warehouse

    Bradley, Michael W.; Worland, Scott; Byl, Tom

    2015-01-01

    Pyrite and other minerals containing sulfur and trace metals occur in several rock formations throughout Middle and East Tennessee. Pyrite (FeS2) weathers in the presence of oxygen and water to form iron hydroxides and sulfuric acid. The weathering and interaction of the acid on the rocks and other minerals at road cuts can result in drainage with low pH (< 4) and high concentrations of trace metals. Acid-rock drainage can cause environmental problems and damage transportation infrastructure. The formation and remediation of acid-drainage from roads cuts has not been researched as thoroughly as acid-mine drainage. The U.S Geological Survey, in cooperation with the Tennessee Department of Transportation, is conducting an investigation to better understand the geologic, hydrologic, and biogeochemical factors that control acid formation at road cuts. Road cuts with the potential for acid-rock drainage were identifed and evaluated in Middle and East Tennessee. The pyrite-bearing formations evaluated were the Chattanooga Shale (Devonian black shale), the Fentress Formation (coal-bearing), and the Precambrian Anakeesta Formation and similar Precambrian rocks. Conceptual models of the formation and transport of acid-rock drainage (ARD) from road cuts were developed based on the results of a literature review, site reconnaissance, and the initial rock and water sampling. The formation of ARD requires a combination of hydrologic, geochemical, and microbial interactions which affect drainage from the site, acidity of the water, and trace metal concentrations. The basic modes of ARD formation from road cuts are; 1 - seeps and springs from pyrite-bearing formations and 2 - runoff over the face of a road cut in a pyrite-bearing formation. Depending on site conditions at road cuts, the basic modes of ARD formation can be altered and the additional modes of ARD formation are; 3 - runoff over and through piles of pyrite-bearing material, either from construction or breakdown

  8. Aggregation of asphaltene model compounds using a porphyrin tethered to a carboxylic acid.

    PubMed

    Schulze, Matthias; Lechner, Marc P; Stryker, Jeffrey M; Tykwinski, Rik R

    2015-07-01

    A Ni(II) porphyrin functionalized with an alkyl carboxylic acid (3) has been synthesized to model the chemical behavior of the heaviest portion of petroleum, the asphaltenes. Specifically, porphyrin 3 is used in spectroscopic studies to probe aggregation with a second asphaltene model compound containing basic nitrogen (4), designed to mimic asphaltene behavior. NMR spectroscopy documents self-association of the porphyrin and aggregation with the second model compound in solution, and a Job's plot suggests a 1 : 2 stoichiometry for compounds 3 and 4. PMID:26024486

  9. An averaging battery model for a lead-acid battery operating in an electric car

    NASA Technical Reports Server (NTRS)

    Bozek, J. M.

    1979-01-01

    A battery model is developed based on time averaging the current or power, and is shown to be an effective means of predicting the performance of a lead acid battery. The effectiveness of this battery model was tested on battery discharge profiles expected during the operation of an electric vehicle following the various SAE J227a driving schedules. The averaging model predicts the performance of a battery that is periodically charged (regenerated) if the regeneration energy is assumed to be converted to retrievable electrochemical energy on a one-to-one basis.

  10. Manual of phosphoric acid fuel cell power plant optimization model and computer program

    NASA Technical Reports Server (NTRS)

    Lu, C. Y.; Alkasab, K. A.

    1984-01-01

    An optimized cost and performance model for a phosphoric acid fuel cell power plant system was derived and developed into a modular FORTRAN computer code. Cost, energy, mass, and electrochemical analyses were combined to develop a mathematical model for optimizing the steam to methane ratio in the reformer, hydrogen utilization in the PAFC plates per stack. The nonlinear programming code, COMPUTE, was used to solve this model, in which the method of mixed penalty function combined with Hooke and Jeeves pattern search was chosen to evaluate this specific optimization problem.

  11. Fine-Tuning of Polymeric Resins and Their Interfaces with Amorphous Calcium Phosphate. A Strategy for Designing Effective Remineralizing Dental Composites

    PubMed Central

    Antonucci, Joseph M.; Skrtic, Drago

    2011-01-01

    For over a decade our group has been designing, preparing and evaluating bioactive, remineralizing composites based on amorphous calcium phosphate (ACP) fillers embedded in polymerized methacrylate resin matrices. In these studies a major focus has been on exploring structure-property relationships of the matrix phase of these composites on their anti-cariogenic potential. The main challenges were to gain a better understanding of polymer matrix/filler interfacial properties through controlling the surface properties of the fillers or through fine-tuning of the resin matrix. In this work, we describe the effect of chemical structure and composition of the resin matrices on some of the critical physicochemical properties of the copolymers and their ACP composites. Such structure-property studies are essential in formulating clinically effective products, and this knowledge base is likely to have strong impact on the future design of therapeutic materials, appropriate for mineral restoration in defective tooth structures. PMID:21283507

  12. N-3 polyunsaturated fatty acids in animal models with neuroinflammation: An update.

    PubMed

    Trépanier, Marc-Olivier; Hopperton, Kathryn E; Orr, Sarah K; Bazinet, Richard P

    2016-08-15

    Neuroinflammation is a characteristic of a multitude of neurological and psychiatric disorders. Modulating inflammatory pathways offers a potential therapeutic target in these disorders. Omega-3 polyunsaturated fatty acids have anti-inflammatory and pro-resolving properties in the periphery, however, their effect on neuroinflammation is less studied. This review summarizes 61 animal studies that tested the effect of omega-3 polyunsaturated fatty acids on neuroinflammatory outcomes in vivo in various models including stroke, spinal cord injury, aging, Alzheimer's disease, Parkinson's disease, lipopolysaccharide and IL-1β injections, diabetes, neuropathic pain, traumatic brain injury, depression, surgically induced cognitive decline, whole body irradiation, amyotrophic lateral sclerosis, N-methyl-D-aspartate-induced excitotoxicity and lupus. The evidence presented in this review suggests anti-neuroinflammatory properties of omega-3 polyunsaturated fatty acids, however, it is not clear by which mechanism omega-3 polyunsaturated fatty acids exert their effect. Future research should aim to isolate the effect of omega-3 polyunsaturated fatty acids on neuroinflammatory signaling in vivo and elucidate the mechanisms underlying these effects. PMID:26036964

  13. Modeling wet deposition of acid substances over the PRD region in China

    NASA Astrophysics Data System (ADS)

    Lu, Xingcheng; Fung, Jimmy Chi Hung; Wu, Dongwei

    2015-12-01

    The Pearl River Delta (PRD) region in southern China has suffered heavily from acid rain in the last 10 years due to the anthropogenic emission of sulfur dioxide and nitrogen dioxide. Several measurement-based studies about this issue have been conducted to analyze the chemical composition of precipitation in this area. However, no detailed, high resolution numerical simulation regarding this topic has ever been done in this region. In this study, the WRF-SMOKE-CMAQ system was applied to simulate the wet deposition of acid substances (SO42- and NO3-) in the PRD region from 2009 to 2011 with a resolution of 3 km. The simulation output agreed well with the observation data. Our results showed that Guangzhou was the city most affected by acid rain in this region. The ratio of non-sea-salt sulfate to nitrate indicated that the acid rain in this region belonged to the sulfate-nitrate mixed type. The source apportionment result suggests that point source and super regional source are the ones that contribute the pollutants most in the rain water over PRD Region. The sulfate and nitrate input to some reservoirs via wet deposition was also estimated based on the model simulation. Our results suggest that further cross-city cooperation and emission reduction are needed to further curb acid rain in this region.

  14. Effect of hyaluronic acids as chondroprotective in experimental model of osteoarthrosis☆☆☆

    PubMed Central

    Oliveira, Marcello Zaia; Albano, Mauro Batista; Namba, Mario Massatomo; da Cunha, Luiz Antônio Munhoz; de Lima Gonçalves, Renan Rodrigues; Trindade, Edvaldo Silva; Andrade, Lucas Ferrari; Vidigal, Leandro

    2014-01-01

    Objective to analyze the effects of hyaluronic acid of different molecular weights in an experimental model of osteoarthritis in rabbits. Methods forty‐four male California rabbits were divided randomly into three groups and underwent resection of the anterior cruciate ligament in his right knee. After three weeks of the surgical procedure began three weekly intra‐articular injections of hyaluronic acid native (Polireumin®)‐PR, hyaluronic acid branched chain (Synvisc®)‐S and 0.9% saline‐P. All animals were sacrificed after twelve weeks of surgery and tibial plateau infiltrated the knees were dissected. Histological cartilage of the support areas of the tibial plateaus were stained with Alcian Blue pH 1.0, Alcian Blue pH = 2.5 and toluidine blue for research on the amount of proteoglycans. The intensity of staining was quantified on a Zeiss microscope apparatus Imager Z2 MetaSystems and analyzed by software MetaferMsearch. Results the effect of chondroprotetor hyaluronic acids used in the study was confirmed when compared to the control group, but the comparison made between them, there was no statistically significant difference regarding chondroprotetion. Conclusion the hyaluronic acids tested had chondroprotective effect, with no statistical difference with regard to the different molecular weights. PMID:26229774

  15. The crystallization of metal soaps and fatty acids in oil paint model systems.

    PubMed

    Hermans, Joen J; Keune, Katrien; van Loon, Annelies; Iedema, Piet D

    2016-04-28

    The formation and crystallization of metal soaps in oil paint layers is an important issue in the conservation of oil paintings. The chemical reactions and physical processes that are involved in releasing metal ions from pigments and fatty acids from the oil binder to form crystalline metal soap deposits have so far remained poorly understood. We have used a combination of differential scanning calorimetry (DSC) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) on model mixtures of palmitic acid, lead palmitate or zinc palmitate and linseed oil to study the transition from amorphous material to crystalline fatty acid or metal soap. This transition forms the final stage in the cascade of processes leading to metal soap-related oil paint degradation. Palmitic acid as well as the metal soaps showed nearly ideal solubility behavior. However, it was found that, near room temperature, both lead and zinc palmitate are practically insoluble in both liquid and partially polymerized linseed oil. Interestingly, the rate of metal soap and fatty acid crystallization decreased rapidly with the degree of linseed oil polymerization, possibly leading to systems where metal soaps are kinetically trapped in a semi-crystalline state. To explain the various morphologies of metal soap aggregates observed in oil paint layers, it is proposed that factors affecting the probability of crystal nucleation and the rate of crystal growth play a crucial role, like exposure to heat or cleaning solvents and the presence of microcracks. PMID:27039879

  16. Modeling the binding of fulvic acid by goethite: the speciation of adsorbed FA molecules

    NASA Astrophysics Data System (ADS)

    Filius, Jeroen D.; Meeussen, Johannes C. L.; Lumsdon, David G.; Hiemstra, Tjisse; van Riemsdijk, Willem H.

    2003-04-01

    Under natural conditions, the adsorption of ions at the solid-water interface may be strongly influenced by the adsorption of organic matter. In this paper, we describe the adsorption of fulvic acid (FA) by metal(hydr)oxide surfaces with a heterogeneous surface complexation model, the ligand and charge distribution (LCD) model. The model is a self-consistent combination of the nonideal competitive adsorption (NICA) equation and the CD-MUSIC model. The LCD model can describe simultaneously the concentration, pH, and salt dependency of the adsorption with a minimum of only three adjustable parameters. Furthermore, the model predicts the coadsorption of protons accurately for an extended range of conditions. Surface speciation calculations show that almost all hydroxyl groups of the adsorbed FA molecules are involved in outer sphere complexation reactions. The carboxylic groups of the adsorbed FA molecule form inner and outer sphere complexes. Furthermore, part of the carboxylate groups remain noncoordinated and deprotonated.

  17. Computational Models for Drug Inhibition of the Human Apical Sodium-dependent Bile Acid Transporter

    PubMed Central

    Zheng, Xiaowan; Ekins, Sean; Raufman, Jean-Pierre; Polli, James E.

    2009-01-01

    The human apical sodium-dependent bile acid transporter (ASBT; SLC10A2) is the primary mechanism for intestinal bile acid re-absorption. In the colon, secondary bile acids increase the risk of cancer. Therefore, drugs that inhibit ASBT have the potential to increase the risk of colon cancer. The objectives of this study were to identify FDA-approved drugs that inhibit ASBT and to derive computational models for ASBT inhibition. Inhibition was evaluated using ASBT-MDCK monolayers and taurocholate as the model substrate. Computational modeling employed a HipHop qualitative approach, a Hypogen quantitative approach, as well as a modified Laplacian Bayesian modeling method using 2D descriptors. Initially, 30 compounds were screened for ASBT inhibition. A qualitative pharmacophore was developed using the most potent 11 compounds and applied to search a drug database, yielding 58 hits. Additional compounds were tested and their Ki values were measured. A 3D-QSAR and a Bayesian model were developed using 38 molecules. The quantitative pharmacophore consisted of one hydrogen bond acceptor, three hydrophobic features, and five excluded volumes. Each model was further validated with two external test sets of 30 and 19 molecules. Validation analysis showed both models exhibited good predictability in determining whether a drug is a potent or non-potent ASBT inhibitor. The Bayesian model correctly ranked the most active compounds. In summary, using a combined in vitro and computational approach, we found that many FDA-approved drugs from diverse classes, such as the dihydropyridine calcium channel blockers and HMG CoA-reductase inhibitors, are ASBT inhibitors. PMID:19673539

  18. Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter.

    PubMed

    Zheng, Xiaowan; Ekins, Sean; Raufman, Jean-Pierre; Polli, James E

    2009-01-01

    The human apical sodium-dependent bile acid transporter (ASBT; SLC10A2) is the primary mechanism for intestinal bile acid reabsorption. In the colon, secondary bile acids increase the risk of cancer. Therefore, drugs that inhibit ASBT have the potential to increase the risk of colon cancer. The objectives of this study were to identify FDA-approved drugs that inhibit ASBT and to derive computational models for ASBT inhibition. Inhibition was evaluated using ASBT-MDCK monolayers and taurocholate as the model substrate. Computational modeling employed a HipHop qualitative approach, a Hypogen quantitative approach, and a modified Laplacian Bayesian modeling method using 2D descriptors. Initially, 30 compounds were screened for ASBT inhibition. A qualitative pharmacophore was developed using the most potent 11 compounds and applied to search a drug database, yielding 58 hits. Additional compounds were tested, and their K(i) values were measured. A 3D-QSAR and a Bayesian model were developed using 38 molecules. The quantitative pharmacophore consisted of one hydrogen bond acceptor, three hydrophobic features, and five excluded volumes. Each model was further validated with two external test sets of 30 and 19 molecules. Validation analysis showed both models exhibited good predictability in determining whether a drug is a potent or nonpotent ASBT inhibitor. The Bayesian model correctly ranked the most active compounds. In summary, using a combined in vitro and computational approach, we found that many FDA-approved drugs from diverse classes, such as the dihydropyridine calcium channel blockers and HMG CoA-reductase inhibitors, are ASBT inhibitors. PMID:19673539

  19. How three adventitious lactic acid bacteria affect proteolysis and organic acid production in model Portuguese cheeses manufactured from several milk sources and two alternative coagulants.

    PubMed

    Pereira, C I; Neto, D M; Capucho, J C; Gião, M S; Gomes, A M P; Malcata, F X

    2010-04-01

    Model cheeses were manufactured according to a full factorial experimental design to help shed light on the individual and combined roles played by 3 native lactic acid bacteria (Lactococcus lactis ssp. lactis, Lactobacillus brevis, and Lactobacillus plantarum) upon proteolysis and organic acid evolution in cheese. The model cheeses were manufactured according to a generally representative Portuguese artisanal protocol, but the (ubiquitous) adventitious microflora in the cheesemaking milk were removed via sterilization before manufacture; therefore, the specific effects of only those lactic acid bacteria selected were monitored. In addition, 2 types of coagulant (animal and plant) and 3 types of cheesemaking milk (cow, sheep, and goat) were assessed to determine their influence on the final characteristics of the model cheeses. The nature of the coagulant appeared to be essential during the first stage of proteolysis as expected, whereas the contribution of those bacteria to the pools of total free AA and organic acids was crucial afterward. This was especially so in terms of the differences observed in the metabolisms of lactic acid (in the case of Lactococcus spp.) as well as acetic and citric acids (in the case of Lactobacillus spp.). PMID:20338410

  20. A toy model of prebiotic peptide evolution: the possible role of relative amino acid abundances.

    PubMed

    Polanco, Carlos; Buhse, Thomas; Samaniego, José Lino; Castañón González, Jorge Alberto

    2013-01-01

    This paper presents a mathematical-computational toy model based on the assumed dynamic principles of prebiotic peptide evolution. Starting from a pool of amino acid monomers, the model describes in a generalized manner the generation of peptides and their sequential information. The model integrates the intrinsic and dynamic key elements of the initiation of biopolymerization, such as the relative amino acid abundances and polarities, as well as the oligomer reversibility, i.e. fragmentation and recombination, and peptide self-replication. Our modeling results suggest that the relative amino acid abundances, as indicated by Miller-Urey type electric discharge experiments, played a principal role in the early sequential information of peptide profiles. Moreover, the computed profiles display an astonishing similarity to peptide profiles observed in so-called biological common ancestors found in the following three microorganisms; E. coli, M. jannaschii, and S. cereviasiae. The prebiotic peptide fingerprint was obtained by the so-called polarity index method that was earlier reported as a tool for the identification of cationic amphipathic antibacterial short peptides. PMID:23741717

  1. Strategies for testing the irritation-signaling model for chronic lung effects of fine acid particles

    SciTech Connect

    Hattis, D.; Abdollahzadeh, S.; Franklin, C.A. )

    1990-03-01

    The irritation signaling model proposed that a long term contribution to chronic bronchitis might result from the repeated delivery of signals resulting from temporary localized acidification of the bronchial epithelium by the action of individual particles. This led to a prediction that the effectiveness of particles in inducing changes in mucus secreting cell numbers/types should depend on the number of particles deposited that contained a particular amount of acid--implying that particles below a certain size cutoff (and therefore lacking a minimum amount of acid) should be ineffective; and that particle potency per unit weight should be greatest at the cutoff and decline strongly above the cutoff. Since the development of this hypothesis both epidemiological observations and some experimental studies have tended to reinforce the notion that acid particles can make a contribution to relatively long lasting bronchitic-like changes, and enhance the desirability of more direct testing of the model. In this paper we develop a general theoretical framework for the contributions of environmental agents to chronic obstructive lung disease, and a series of alternative hypotheses against which the predictions of the irritant signaling model can be compared. Based on this, we suggest a research program that could be used to further develop and test the model and reasonable alternatives. 82 references.

  2. Neuroglial alterations in rats submitted to the okadaic acid-induced model of dementia.

    PubMed

    Costa, Ana Paula; Tramontina, Ana Carolina; Biasibetti, Regina; Batassini, Cristiane; Lopes, Mark William; Wartchow, Krista Minéia; Bernardi, Caren; Tortorelli, Lucas Silva; Leal, Rodrigo Bainy; Gonçalves, Carlos-Alberto

    2012-01-15

    Several types of animal models have been developed to investigate Alzheimer's disease (AD). Okadaic acid (OA), a potent inhibitor of phosphatases 1 and 2A, induces characteristics that resemble AD-like pathology. Memory impairment induced by intra-hippocampal injection of OA has been reported, accompanied by remarkable neuropathological changes including hippocampal neurodegeneration, a paired helical filament-like phosphorylation of tau protein, and formation of β-amyloid containing plaque-like structures. Rats were submitted to bilateral intrahippocampal okadaic acid-injection (100 ng) and, 12 days after the surgery, behavioral and biochemical tests were performed. Using this model, we evaluated spatial cognitive deficit and neuroglial alterations, particularly astroglial protein markers such as glial fibrillary acidic protein (GFAP) and S100B, metabolism of glutamate, oxidative parameters and alterations in MAPKs. Our results indicate significant hippocampal changes, including increased GFAP, protein oxidation, and phosphorylation of p38(MAPK); and decreases in glutathione content, transporter EAAT2/GLT-1, and glutamine synthetase activity as well as a decrease in cerebrospinal fluid S100B. No alterations were observed in glutamate uptake activity and S100B content. In conclusion, the OA-induced model of dementia caused spatial cognitive deficit and oxidative stress in this model and, for the first time to our knowledge, specific astroglial alterations. Findings contribute to understanding diseases accompanied by cognitive deficits and the neural damage induced by AO administration. PMID:21982813

  3. Model heterogeneous acid catalysts and metal-support interactions: A combined surface science and catalysis study

    SciTech Connect

    Boszormenyi, I.

    1991-05-01

    This (<100 [Angstrom]) silica-alumina layers were tested as potential model heterogeneous acid catalysts for combined surface science and catalysis studies. Three preparation methods were used: oxidation of r3 [times] r3 R30 Al/Si(111) structure in UHV; deposition on Si(lll) from aqueous solution; and argon ion beam sputter deposition in UHV. The homogeneous thin layers are amorphous, and the chemical environment of surface atoms is similar to that of Si, Al and oxygen atoms on high surface area acid catalysts. Since the ion beam-deposited thin layer of silica-alumina has the same composition as the target zeolite this deposition method is a promising tool to prepare model catalysts using practical catalyst targets. The silica-alumina layers are active in cumene cracking, a typical acid catalyzed reaction. In order to clearly distinguish background reactions and the acid catalyzed reaction at least 20 cm[sup 2] catalyst surface area is needed. Two series of model platinum-alumina catalysts were prepared in a combined UHV -- high pressure reactor cell apparatus by depositing alumina on polycrystalline Pt foil and by vapor depositing Pt on a thin alumina layer on Au. Both model surfaces have been prepared with and without chlorine. AES, CO desorption as well as methyl cyclopentane (MCP) hydrogenolysis studies indicate that the Pt surface area is always higher if a chlorination step is involved. Selectivity patterns in MCP ring opening on Pt-on-alumina'' and on alumina-on-Pt'' are different; only the former is a linear combination of selective and statistical ring opening. Product distribution, however, changes with coverage and reaction time. The properties of the two model catalyst systems and role of chlorine in MCP hydrogenolysis are also discussed.

  4. Model heterogeneous acid catalysts and metal-support interactions: A combined surface science and catalysis study

    SciTech Connect

    Boszormenyi, I.

    1991-05-01

    This (<100 {Angstrom}) silica-alumina layers were tested as potential model heterogeneous acid catalysts for combined surface science and catalysis studies. Three preparation methods were used: oxidation of r3 {times} r3 R30 Al/Si(111) structure in UHV; deposition on Si(lll) from aqueous solution; and argon ion beam sputter deposition in UHV. The homogeneous thin layers are amorphous, and the chemical environment of surface atoms is similar to that of Si, Al and oxygen atoms on high surface area acid catalysts. Since the ion beam-deposited thin layer of silica-alumina has the same composition as the target zeolite this deposition method is a promising tool to prepare model catalysts using practical catalyst targets. The silica-alumina layers are active in cumene cracking, a typical acid catalyzed reaction. In order to clearly distinguish background reactions and the acid catalyzed reaction at least 20 cm{sup 2} catalyst surface area is needed. Two series of model platinum-alumina catalysts were prepared in a combined UHV -- high pressure reactor cell apparatus by depositing alumina on polycrystalline Pt foil and by vapor depositing Pt on a thin alumina layer on Au. Both model surfaces have been prepared with and without chlorine. AES, CO desorption as well as methyl cyclopentane (MCP) hydrogenolysis studies indicate that the Pt surface area is always higher if a chlorination step is involved. Selectivity patterns in MCP ring opening on ``Pt-on-alumina`` and on ``alumina-on-Pt`` are different; only the former is a linear combination of selective and statistical ring opening. Product distribution, however, changes with coverage and reaction time. The properties of the two model catalyst systems and role of chlorine in MCP hydrogenolysis are also discussed.

  5. Omega-3 Fatty Acids Inhibit Tumor Growth in a Rat Model of Bladder Cancer

    PubMed Central

    Parada, Belmiro; Reis, Flávio; Cerejo, Raquel; Garrido, Patrícia; Sereno, José; Xavier-Cunha, Maria; Neto, Paula; Mota, Alfredo; Figueiredo, Arnaldo; Teixeira, Frederico

    2013-01-01

    Omega-3 (ω-3) fatty acids have been tested on prevention and treatment of several cancer types, but the efficacy on “in vivo” bladder cancer has not been analyzed yet. This study aimed at evaluating the chemopreventive efficacy of eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) mixture in an animal model of bladder cancer. Forty-four male Wistar rats were divided into 4 groups during a 20-week protocol: control; carcinogen—N-butyl-N-(4-hydroxybutyl) nitrosamine (BBN); ω-3 (DHA + EPA); and ω-3 + BBN. BBN and ω-3 were given during the initial 8 weeks. At week 20 blood and bladder were collected and checked for the presence of urothelium lesions and tumors, markers of inflammation, proliferation, and redox status. Incidence of bladder carcinoma was, control (0%), ω-3 (0%), BBN (65%), and ω-3 + BBN (62.5%). The ω-3 + BBN group had no infiltrative tumors or carcinoma in situ, and tumor volume was significantly reduced compared to the BBN (0.9 ± 0.1 mm3 versus 112.5 ± 6.4 mm3). Also, it showed a reduced MDA/TAS ratio and BBN-induced serum CRP, TGF-β1, and CD31 were prevented. In conclusion, omega-3 fatty acids inhibit the development of premalignant and malignant lesions in a rat model of bladder cancer, which might be due to anti-inflammatory, antioxidant, anti-proliferative, and anti-angiogenic properties. PMID:23865049

  6. Improved Multivariate Calibration Models for Corn Stover Feedstock and Dilute-Acid Pretreated Corn Stover

    SciTech Connect

    Wolfrum, E. J.; Sluiter, A. D.

    2009-01-01

    We have studied rapid calibration models to predict the composition of a variety of biomass feedstocks by correlating near-infrared (NIR) spectroscopic data to compositional data produced using traditional wet chemical analysis techniques. The rapid calibration models are developed using multivariate statistical analysis of the spectroscopic and wet chemical data. This work discusses the latest versions of the NIR calibration models for corn stover feedstock and dilute-acid pretreated corn stover. Measures of the calibration precision and uncertainty are presented. No statistically significant differences (p = 0.05) are seen between NIR calibration models built using different mathematical pretreatments. Finally, two common algorithms for building NIR calibration models are compared; no statistically significant differences (p = 0.05) are seen for the major constituents glucan, xylan, and lignin, but the algorithms did produce different predictions for total extractives. A single calibration model combining the corn stover feedstock and dilute-acid pretreated corn stover samples gave less satisfactory predictions than the separate models.

  7. Poly (lactic-co-glycolic acid) controlled release systems: experimental and modeling insights

    PubMed Central

    Hines, Daniel J.; Kaplan, David L.

    2013-01-01

    Poly-lactic-co-glycolic acid (PLGA) has been the most successful polymeric biomaterial for use in controlled drug delivery systems. There are several different chemical and physical properties of PLGA that impact the release behavior of drugs from PLGA delivery devices. These properties must be considered and optimized in drug release device formulation. Mathematical modeling is a useful tool for identifying, characterizing, and predicting the mechanisms of controlled release. The advantages and limitations of poly (lactic-co-glycolic acid) for controlled release are reviewed, followed by a review of current approaches in controlled release technology that utilize PLGA. Mathematical modeling applied towards controlled release rates from PLGA-based devices will also be discussed to provide a complete picture of state of the art understanding of the control achievable with this polymeric system, as well as the limitations. PMID:23614648

  8. Kinetic modeling of the photocatalytic degradation of clofibric acid in a slurry reactor.

    PubMed

    Manassero, Agustina; Satuf, María Lucila; Alfano, Orlando Mario

    2015-01-01

    A kinetic study of the photocatalytic degradation of the pharmaceutical clofibric acid is presented. Experiments were carried out under UV radiation employing titanium dioxide in water suspension. The main reaction intermediates were identified and quantified. Intrinsic expressions to represent the kinetics of clofibric acid and the main intermediates were derived. The modeling of the radiation field in the reactor was carried out by Monte Carlo simulation. Experimental runs were performed by varying the catalyst concentration and the incident radiation. Kinetic parameters were estimated from the experiments by applying a non-linear regression procedure. Good agreement was obtained between model predictions and experimental data, with an error of 5.9 % in the estimations of the primary pollutant concentration. PMID:24622987

  9. Modeling of fermentation with continuous lactic acid removal by extraction utilizing reversible chemical complexation

    SciTech Connect

    Dai, Y.; King, C.J.

    1995-07-01

    Extractive fermentation is a technique that can be used to reduce end-product inhibition by removing fermentation products in situ or in an external recycle loop. A model is presented for fermentation with continuous lactic acid removal by extraction utilizing chemical complexation. The model is formulated considering the kinetics of cell growth and the equilibrium distribution of lactic acid between aqueous and organic phases. Simulations have been carried out for different sets of operating conditions. The choice of pH balances faster kinetics at higher pH against lower product concentrations in the solvent and more difficult regeneration. A key need is for liquid extractants or solid sorbents combining stronger uptake ability with economical regeneration and satisfactory biocompatibility.

  10. Defining and Modeling Known Adverse Outcome Pathways: Domoic Acid and Neuronal Signaling as a Case Study

    SciTech Connect

    Watanabe, Karen H.; Andersen, Melvin E.; Basu, Nil; Carvan, Michael J.; Crofton, Kevin M.; King, Kerensa A.; Sunol, Cristina; Tiffany-Castiglioni, Evelyn; Schultz, Irvin R.

    2011-01-01

    An adverse outcome pathway (AOP) is a sequence of key events from a molecular-level initiating event and an ensuing cascade of steps to an adverse outcome with population level significance. To implement a predictive strategy for ecotoxicology, the multiscale nature of an AOP requires computational models to link salient processes (e.g., in chemical uptake, toxicokinetics, toxicodynamics, and population dynamics). A case study with domoic acid was used to demonstrate strategies and enable generic recommendations for developing computational models in an effort to move toward a toxicity testing paradigm focused on toxicity pathway perturbations applicable to ecological risk assessment. Domoic acid, an algal toxin with adverse effects on both wildlife and humans, is a potent agonist for kainate receptors (ionotropic glutamate receptors whose activation leads to the influx of Na+ and Ca2+). Increased Ca2+ concentrations result in neuronal excitotoxicity and cell death primarily in the hippocampus, which produces seizures, impairs learning and memory, and alters behavior in some species. Altered neuronal Ca2+ is a key process in domoic acid toxicity which can be evaluated in vitro. Further, results of these assays would be amenable to mechanistic modeling for identifying domoic acid concentrations and Ca2+ perturbations that are normal, adaptive, or clearly toxic. In vitro assays with outputs amenable to measurement in exposed populations can link in vitro to in vivo conditions, and toxicokinetic information will aid in linking in vitro results to the individual organism. Development of an AOP required an iterative process with three important outcomes: (1) a critically reviewed, stressor-specific AOP; (2) identification of key processes suitable for evaluation with in vitro assays; and (3) strategies for model development.

  11. Modeling of dissolution patterns for carbonate acidizing in the porous media

    NASA Astrophysics Data System (ADS)

    Samadi, Fereshteh; Esmaeilzadeh, Feridun; Mowla, Dariush

    2012-05-01

    Matrix acidizing is a common technique to stimulate wells for improving well inflow performance. In this treatment that is widely used in the oil industry, acid solution is injected into the formation to dissolve some minerals to increase permeability of carbonate near the wellbore. The aim of the treatment is to create empty channels called wormholes. Wormholing in carbonate rocks is a complex 3-D phenomenon. Matrix acidizing generally should be applied when a well has a high skin factor that cannot be attributed to partial penetration, perforation efficiency or other mechanical aspects of the completion. Obviously, it is of extreme importance to quantify the skin factor to evaluate the effectiveness of stimulation treatments. When wormholes extend beyond the damaged zone or connect with natural fissures in the formation, a negative skin effect is obtained. An ideal matrix treatment restores the permeability in the near wellbore region to a value at least as high as the original undamaged permeability; it accomplishes this over the entire completed interval and it leaves the formation in the treated region with high relative permeability to the oil and/or gas phase. Designing a treatment should strive to achieve this ideal at the lowest possible cost, which requires consideration of the many physical and chemical interactions taking place between the injected fluids and the reservoir minerals and fluids. In this work, a threescale continuum model is used to model reactive dissolution of carbonate rocks in radial flow. Both the Darcy and pore scale physics such as mass transfer of acid molecules to the mineral surface and subsequent reaction at the surface, changing pore structure and variations in reservoir permeability are included in this model. Partial differential equations obtained from the model, have been solved by numerical method. The influence of reservoir temperature on optimum injection rate is investigated. Results show that optimum injection rate

  12. Modelling and predicting the simultaneous growth of Escherichia coli and lactic acid bacteria in milk.

    PubMed

    Ačai, P; Valík, L'; Medved'ová, A; Rosskopf, F

    2016-09-01

    Modelling and predicting the simultaneous competitive growth of Escherichia coli and starter culture of lactic acid bacteria (Fresco 1010, Chr. Hansen, Hørsholm, Denmark) was studied in milk at different temperatures and Fresco inoculum concentrations. The lactic acid bacteria (LAB) were able to induce an early stationary state in E. coli The developed model described and tested the growth inhibition of E. coli (with initial inoculum concentration 10(3) CFU/mL) when LAB have reached maximum density in different conditions of temperature (ranging from 12 ℃ to 30 ℃) and for various inoculum sizes of LAB (ranging from approximately 10(3) to 10(7) CFU/mL). The prediction ability of the microbial competition model (the Baranyi and Roberts model coupled with the Gimenez and Dalgaard model) was first performed only with parameters estimated from individual growth of E. coli and the LAB and then with the introduced competition coefficients evaluated from co-culture growth of E. coli and LAB in milk. Both the results and their statistical indices showed that the model with incorporated average values of competition coefficients improved the prediction of E. coli behaviour in co-culture with LAB. PMID:26683482

  13. Modelling of the acid base properties of two thermophilic bacteria at different growth times

    NASA Astrophysics Data System (ADS)

    Heinrich, Hannah T. M.; Bremer, Phil J.; McQuillan, A. James; Daughney, Christopher J.

    2008-09-01

    Acid-base titrations and electrophoretic mobility measurements were conducted on the thermophilic bacteria Anoxybacillus flavithermus and Geobacillus stearothermophilus at two different growth times corresponding to exponential and stationary/death phase. The data showed significant differences between the two investigated growth times for both bacterial species. In stationary/death phase samples, cells were disrupted and their buffering capacity was lower than that of exponential phase cells. For G. stearothermophilus the electrophoretic mobility profiles changed dramatically. Chemical equilibrium models were developed to simultaneously describe the data from the titrations and the electrophoretic mobility measurements. A simple approach was developed to determine confidence intervals for the overall variance between the model and the experimental data, in order to identify statistically significant changes in model fit and thereby select the simplest model that was able to adequately describe each data set. Exponential phase cells of the investigated thermophiles had a higher total site concentration than the average found for mesophilic bacteria (based on a previously published generalised model for the acid-base behaviour of mesophiles), whereas the opposite was true for cells in stationary/death phase. The results of this study indicate that growth phase is an important parameter that can affect ion binding by bacteria, that growth phase should be considered when developing or employing chemical models for bacteria-bearing systems.

  14. Simulation of continuous boric acid slurry reactors in series by microfluid and macrofluid models

    NASA Astrophysics Data System (ADS)

    Çakal, Gaye Ö.; Eroğlu, İnci; Özkar, Saim

    2007-08-01

    Growth kinetics of gypsum during dissolution of colemanite with particle size less than 150 μm in aqueous sulfuric acid was studied in a batch reactor at 85 °C with a stirring rate of 400 rpm and initial CaO/SO 42- ratio of 1.0. Kinetic data obtained from batch reactors was used to predict calcium ion concentration in continuous reactors by macrofluid and microfluid models. Model predictions were tested by experiments in four CFSSR in series each having mean residence time of 20 or 60 min. Calcium ion concentration predicted by macrofluid model in the first reactor was found to be closer to the experimental value indicating the significance of segregation. However, microfluid model provides the effluent calcium ion concentrations from the third and fourth reactors closer to experimental values. Verification of the model values by experimental data reveals that the methodology developed here is applicable to gypsum crystallization in n-CFSSR's in series.

  15. Increased acid responsiveness in vagal sensory neurons in a guinea pig model of eosinophilic esophagitis

    PubMed Central

    Hu, Youtian; Liu, Zhenyu; Yu, Xiaoyun; Pasricha, Pankaj J.; Undem, Bradley J.

    2014-01-01

    Eosinophilic esophagitis (EoE) is characterized with eosinophils and mast cells predominated allergic inflammation in the esophagus and present with esophageal dysfunctions such as dysphagia, food impaction, and heartburn. However, the underlying mechanism of esophageal dysfunctions is unclear. This study aims to determine whether neurons in the vagal sensory ganglia are modulated in a guinea pig model of EoE. Animals were actively sensitized by ovalbumin (OVA) and then challenged with aerosol OVA inhalation for 2 wk. This results in a mild esophagitis with increases in mast cells and eosinophils in the esophageal wall. Vagal nodose and jugular neurons were disassociated, and their responses to acid, capsaicin, and transient receptor potential vanilloid type 1 (TRPV1) antagonist AMG-9810 were studied by calcium imaging and whole cell patch-clamp recording. Compared with naïve animals, antigen challenge significantly increased acid responsiveness in both nodose and jugular neurons. Their responses to capsaicin were also increased after antigen challenge. AMG-9810, at a concentration that blocked capsaicin-evoked calcium influx, abolished the increase in acid-induced activation in both nodose and jugular neurons. Vagotomy strongly attenuated those increased responses of nodose and jugular neurons to both acid and capsaicin induced by antigen challenge. These data for the first time demonstrated that prolonged antigen challenge significantly increases acid responsiveness in vagal nodose and jugular ganglia neurons. This sensitization effect is mediated largely through TRPV1 and initiated at sensory nerve endings in the peripheral tissues. Allergen-induced enhancement of responsiveness to noxious stimulation by acid in sensory nerve may contribute to the development of esophageal dysfunctions such as heartburn in EoE. PMID:24875100

  16. Empirical Modeling of Iron Oxide Dissolution in Sulphuric and Hydrochloric Acid

    NASA Astrophysics Data System (ADS)

    Hemmelmann, Jan C.; Xu, Hao; Krumm, Wolfgang

    2013-10-01

    A new approach is presented to an empirical modeling of chemical pickling processes, based on the activation energy of oxide dissolution in hydrochloric acid (HCl) and sulfuric acid (H2SO4). The model allows us to calculate pickling times as a function of definite parameters. The main oxide layers on hot-rolled materials are magnetite (Fe3O4), hematite (Fe2O3), and wustite (FeO). On the laboratory scale, the activation energy of each oxide has been determined. FeO is a metastable oxide and has been produced based on magnetite powder in a H2/H2O atmosphere. The oxide powders used for the experimental procedure have been analyzed by X-ray powder diffraction to insure the proper stoichiometry and composition. The model allows us to calculate the time of oxide dissolution based on the parameters temperature, acid concentration, and the composition of the oxide layer. Calculated values are verified by surface potential measurement on industrial oxide layers. The hot-rolled material used for verification is low carbon steel. A comparison between calculated pickling times and experimental data will be presented.

  17. Quantum chemical modeling of humic acid/air equilibrium partitioning of organic vapors.

    PubMed

    Niederer, Christian; Goss, Kai-Uwe

    2007-05-15

    Classical approaches for predicting soil organic matter partition coefficients of organic compounds require a calibration with experimental partition data and, for good accuracy, experimental compound descriptors. In this study we evaluate the quantum chemical model COSMO-RS in its COSMOtherm implementation for the prediction of about 200 experimental Leonardite humic acid/air partition coefficients without calibration or experimental compound descriptors, but simply based on molecular structures. For this purpose a Leonardite Humic Acid model monomer limited to 31 carbon atoms was derived from 13C NMR analysis, elemental analysis, and acidic function analysis provided in the literature. Altogether the COSMOtherm calculations showed a good performance and we conclude that it may become a very promising tool for the prediction of sorption in soil organic matter for compounds for which the molecular structure is the only reliable information available. COSMOtherm can be expected to be very robust with respectto new and complex compound structures because its calculations are based on a fundamental assessment of the underlying intermolecular forces. In contrast, other empirical models that are also based on the molecular structure of the sorbate have an application domain that is limited by their calibration data set that is often unknown to the user. PMID:17547191

  18. Modeling of NO{sub x} absorption into nitric acid solutions containing hydrogen peroxide

    SciTech Connect

    Thomas, D.; Vanderschuren, J.

    1997-08-01

    A mathematical model was developed for the isothermal absorption of nitrogen oxides into nitric acid solutions containing hydrogen peroxide. This model, based on the two-film theory of absorption with chemical reactions, includes diffusive transport and equilibrium between species in the gas phase and simultaneous absorption of the NO{sub x} components with fast irreversible reactions in the liquid phase. Kinetic parameters relative to the absorption of the different NO{sub x} species were determined at increasing acidities and for a low concentration of H{sub 2}O{sub 2} from test runs performed in a small packed column at 20 C and atmospheric pressure for various NO{sub x} partial pressures up to 500 Pa and the whole range of NO{sub x} oxidation ratios. Only the parameter relative to trivalent NO{sub x} was found to increase with the HNO{sub 3} molarity, the other ones remaining constant. Interpretation of the experimental results according to the model showed that the hydrolysis is the main controlling step for tetravalent nitrogen oxides and that among the trivalent components nitrous acid is likely to be a major transporting species.

  19. Quantitative geochemical modeling along a transect off Peru: Carbon cycling in time and space, and the triggering factors for carbon loss and storage

    NASA Astrophysics Data System (ADS)

    Arning, Esther T.; van Berk, Wolfgang; Schulz, Hans-Martin

    2012-12-01

    Early diagenetic processes in Peruvian shelf and slope sediments are numerically reproduced by applying chemical thermodynamics in a complex, universal approach using the PHREEQC (version 2) computer code. The reaction kinetics of organic carbon remineralization are integrated into a set of equilibrium reactions by defining the type and the amount of converted organic matter in a certain time step. We calculate the most intense remineralization of organic carbon for present-day shelf sites, and the final carbon pool is dominated by secondary carbonates. This serves to highlight the influence of organic matter degradation and anaerobic oxidation of methane (AOM) on diagenetic mineral formation. The enrichment of aqueous methane and the formation of methane hydrate only takes place in slope sediments with high sedimentation rates that prevent diffusive loss of methane (e.g., Sites 682 and 688). Moreover, AOM prevents the diffusion of dissolved methane into overlying seawater. Throughout the Miocene period, these sites were located on a former shelf and the total carbon loss from the sediments was significantly higher in comparison with the present-day. Compared with the present-day shelf site, organic matter remineralization is high, and methane is produced but not stored within the sediments. Our model calculations rule out the possibility of present-day and former shelf site sediments off the coast of Peru as methane reservoirs. Remineralized TOC has to be considered, particularly in older sediments, when interpreting TOC profiles and calculating mass accumulation rates of total organic carbon (MARTOC). The more organic matter has been remineralized during the depositional history, the larger the difference between MARTOC calculated from measured TOC data, and from the sum of modeled and measured TOC data. Consequently, most reliable primary productivity calculations are based on the sum of measured relict TOC and the amount of remineralized organic carbon

  20. Surveying determinants of protein structure designability across different energy models and amino-acid alphabets: A consensus

    NASA Astrophysics Data System (ADS)

    Buchler, Nicolas E. G.; Goldstein, Richard A.

    2000-02-01

    A variety of analytical and computational models have been proposed to answer the question of why some protein structures are more "designable" (i.e., have more sequences folding into them) than others. One class of analytical and statistical-mechanical models has approached the designability problem from a thermodynamic viewpoint. These models highlighted specific structural features important for increased designability. Furthermore, designability was shown to be inherently related to thermodynamically relevant energetic measures of protein folding, such as the foldability F and energy gap Δ10. However, many of these models have been done within a very narrow focus: Namely, pair-contact interactions and two-letter amino-acid alphabets. Recently, two-letter amino-acid alphabets for pair-contact models have been shown to contain designability artifacts which disappear for larger-letter amino-acid alphabets. In addition, a solvation model was demonstrated to give identical designability results to previous two-letter amino-acid alphabet pair-contact models. In light of these discordant results, this report synthesizes a broad consensus regarding the relationship between specific structural features, foldability F, energy gap Δ10, and structure designability for different energy models (pair-contact vs solvation) across a wide range of amino-acid alphabets. We also propose a novel measure Zdk which is shown to be well correlated to designability. Finally, we conclusively demonstrate that two-letter amino-acid alphabets for pair-contact models appear to be solvation models in disguise.

  1. Low brain ascorbic acid increases susceptibility to seizures in mouse models of decreased brain ascorbic acid transport and Alzheimer's disease.

    PubMed

    Warner, Timothy A; Kang, Jing-Qiong; Kennard, John A; Harrison, Fiona E

    2015-02-01

    Seizures are a known co-occurring symptom of Alzheimer's disease, and they can accelerate cognitive and neuropathological dysfunction. Sub-optimal vitamin C (ascorbic acid) deficiency, that is low levels that do not lead the sufferer to present with clinical signs of scurvy (e.g. lethargy, hemorrhage, hyperkeratosis), are easily obtainable with insufficient dietary intake, and may contribute to the oxidative stress environment of both Alzheimer's disease and epilepsy. The purpose of this study was to test whether mice that have diminished brain ascorbic acid in addition to carrying human Alzheimer's disease mutations in the amyloid precursor protein (APP) and presenilin 1 (PSEN1) genes, had altered electrical activity in the brain (electroencephalography; EEG), and were more susceptible to pharmacologically induced seizures. Brain ascorbic acid was decreased in APP/PSEN1 mice by crossing them with sodium vitamin C transporter 2 (SVCT2) heterozygous knockout mice. These mice have an approximately 30% decrease in brain ascorbic acid due to lower levels of SVCT2 that supplies the brain with ASC. SVCT2+/-APP/PSEN1 mice had decreased ascorbic acid and increased oxidative stress in brain, increased mortality, faster seizure onset latency following treatment with kainic acid (10 mg/kg i.p.), and more ictal events following pentylenetetrazol (50 mg/kg i.p.) treatment. Furthermore, we report the entirely novel phenomenon that ascorbic acid deficiency alone increased the severity of kainic acid- and pentylenetetrazol-induced seizures. These data suggest that avoiding ascorbic acid deficiency may be particularly important in populations at increased risk for epilepsy and seizures, such as Alzheimer's disease. PMID:25616451

  2. Growth/no growth models for Zygosaccharomyces rouxii associated with acidic, sweet intermediate moisture food products.

    PubMed

    Marvig, C L; Kristiansen, R M; Nielsen, D S

    2015-01-01

    The most notorious spoilage organism of sweet intermediate moisture foods (IMFs) is Zygosaccharomyces rouxii, which can grow at low water activity, low pH and in the presence of organic acids. Together with an increased consumer demand for preservative free and healthier food products with less sugar and fat and a traditionally long self-life of sweet IMFs, the presence of Z. rouxii in the raw materials for IMFs has made assessment of the microbiological stability a significant hurdle in product development. Therefore, knowledge on growth/no growth boundaries of Z. rouxii in sweet IMFs is important to ensure microbiological stability and aid product development. Several models have been developed for fat based, sweet IMFs. However, fruit/sugar based IMFs, such as fruit based chocolate fillings and jams, have lower pH and aw than what is accounted for in previously developed models. In the present study growth/no growth models for acidified sweet IMFs were developed with the variables aw (0.65-0.80), pH (2.5-4.0), ethanol (0-14.5% (w/w) in water phase) and time (0-90 days). Two different strains of Z. rouxii previously found to show pronounced resistance to the investigated variables were included in model development, to account for strain differences. For both strains data sets with and without the presence of sorbic acid (250 ppm on product basis) were built. Incorporation of time as an exploratory variable in the models gave the possibility to predict the growth/no growth boundaries at each time between 0 and 90 days without decreasing the predictive power of the models. The influence of ethanol and aw on the growth/no growth boundary of Z. rouxii was most pronounced in the first 30 days and 60 days of incubation, respectively. The effect of pH was almost negligible in the range of 2.5-4.0. The presence of low levels of sorbic acid (250 ppm) eliminated growth of both strains at all conditions tested. The two strains tested have previously been shown to have

  3. Carnosic acid slows photoreceptor degeneration in the Pde6brd10 mouse model of retinitis pigmentosa

    PubMed Central

    Kang, Kai; Tarchick, Matthew J.; Yu, Xiaoshan; Beight, Craig; Bu, Ping; Yu, Minzhong

    2016-01-01

    The photoreceptor cell death associated with the various genetic forms of retinitis pigmentosa (RP) is currently untreatable and leads to partial or complete vision loss. Carnosic acid (CA) upregulates endogenous antioxidant enzymes and has proven neuroprotective in studies of neurodegenerative models affecting the brain. In this study, we examined the potential effect of CA on photoreceptor death in the Pde6brd10 mouse model of RP. Our data shows that CA provided morphological and functional preservation of photoreceptors. CA appears to exert its neuroprotective effects through inhibition of oxidative stress and endoplasmic reticulum stress. PMID:26961159

  4. Lipoic acid reduces inflammation in a mouse focal cortical experimental autoimmune encephalomyelitis model.

    PubMed

    Chaudhary, Priya; Marracci, Gail; Galipeau, Danielle; Pocius, Edvinas; Morris, Brooke; Bourdette, Dennis

    2015-12-15

    Cortical lesions are a crucial part of MS pathology and it is critical to determine that new MS therapies have the ability to alter cortical inflammatory lesions given the differences between white and gray matter lesions. We tested lipoic acid (LA) in a mouse focal cortical EAE model. Brain sections were stained with antibodies against CD4, CD11b and galectin-3. Compared with vehicle, treatment with LA significantly decreased CD4+ and galectin-3+ immune cells in the brain. LA treated mice had fewer galectin-3+ cells with no projections indicating decrease in the number of infiltrating monocytes. LA significantly reduces inflammation in a focal cortical model of MS. PMID:26616873

  5. Modeling the neutralizing processes of acid precipitation in soils and glacial sediments of northern Ohio

    NASA Astrophysics Data System (ADS)

    Eckstein, Yoram; Hau, Joseph A.

    1992-02-01

    Most studies of the acidic deposition phenomena have been focused on processes occurring in the northeastern USA and Scandinavia. In these regions the soil cover is thin, the bedrock is acidic, and the terrain has very poor acid buffering capacity. Most of the US Midwest, including northern Ohio, has been ignored because the terrain is covered by glacial sediments with an abundance of carbonate minerals. Yet, for the last three decades the area has been experiencing acidic precipitation with a pH range of 3.5-4.5. the lowest in the USA. Samples of precipitation, soil water, and shallow ground water from Leroy Township in Lake County, Ohio, and from Wooster Township in Wayne County, Ohio, were analyzed and processed using WATEQ3 and PHREEQE computer models to quantify the effects of the acidic deposition. The two regions are characterized by very similar topographic, geological and hydrogeological conditions. Although the cation content of the precipitation in both regions is similar, the anion concentrations are much higher (sulfate by 70%, nitrate by 14% and chloride by 167%) in Leroy, located 50 km east-northeast and downwind of the Cleveland-Akron industrial complex, than in Wooster, located 80 km south-southwest and off-wind from the industrial complex. Computer modeling results indicate that buffering of acidic deposition in the surficial sediments and glacial tills of the two regions is dominated apparently by calcite dissolution, and dissolution and exchange of hydrogen for magnesium ions are the dominant neutralizing processes. However, reaction simulations also suggest that the buffering capacity of the Leroy soils and tills has been depleted to a much greater degree than in Wooster Township. In Leroy more acidic input is reacting with less buffering material to produce lower soil and groundwater pH. The depletion of carbonate and alumino-silicate minerals in the soils of Leroy Township is occurring at a rate that is 3-5 times faster than in the same type

  6. Screening of central functions of amino acids and their metabolites for sedative and hypnotic effects using chick models.

    PubMed

    Furuse, Mitsuhiro

    2015-09-01

    The chick has a practical advantage in the screening process in that chicks require only small quantities of drugs. The chick separation stress paradigm has traditionally been recognized as a valid form of anxiolytic screening. Further, chick behavior involving standing motionless with eyes closed or sitting motionless with head drooped is nearly always associated with electrophysiological sleep. When centrally administered, some DNA-encoded L-α-amino acids, as well as some DNA-non-encoded amino acids, such as metabolites of L-α-amino acids, D-amino acid and β-amino acid, have shown sedative and/or hypnotic effects in chicks. The effects of some of these amino acids have subsequently been confirmed in humans. In conclusion, the chick model is convenient and useful for screening central functions of amino acids and their metabolites for hypnosis and sedation. PMID:26101060

  7. A novel diffusion-biphasic hydrolysis coupled kinetic model for dilute sulfuric acid pretreatment of corn stover.

    PubMed

    Chen, Longjian; Zhang, Haiyan; Li, Junbao; Lu, Minsheng; Guo, Xiaomiao; Han, Lujia

    2015-02-01

    Kinetic experiments on the dilute sulfuric acid pretreatment of corn stover were performed. A high xylan removal and a low inhibitor concentration were achieved by acid pretreatment. A novel diffusion-hydrolysis coupled kinetic model was proposed. The contribution to the xylose yield was analyzed by the kinetic model. Compared with the inhibitor furfural negatively affecting xylose yield, the fast and slow-hydrolyzing xylan significantly contributed to the xylose yield, however, their dominant roles were dependent on reaction temperature and time. The impact of particle size and acid concentration on the xylose yield were also investigated. The diffusion process may significantly influence the hydrolysis of large particles. Increasing the acid concentration from 0.15 M to 0.30 M significantly improved the xylose yield, whereas the extent of improvement decreased to near-quantitative when further increasing acid loading. These findings shed some light on the mechanism for dilute sulfuric acid hydrolysis of corn stover. PMID:25479388

  8. Environmental conditions that influence the ability of humic acids to induce permeability in model biomembranes.

    PubMed

    Ojwang', Loice M; Cook, Robert L

    2013-08-01

    The interaction of humic acids (HAs) with 1-palmitoyl-2-oleoyl-Sn-glycero-3-phosphocholine (POPC) large unilamellar vesicle (LUV) model biomembrane system was studied by fluorescence spectroscopy. HAs from aquatic and terrestrial (including coal) sources were studied. The effects of HA concentration and temperature over environmentally relevant ranges of 0 to 20 mg C/L and 10 to 30 °C, respectively, were investigated. The dosage studies revealed that the aquatic Suwannee River humic acid (SRHA) causes an increased biomembrane perturbation (percent leakage of the fluorescent dye, Sulforhodamine B) over the entire studied concentration range. The two terrestrial HAs, namely Leonardite humic acid (LAHA) and Florida peat humic acid (FPHA), at concentrations above 5 mg C/L, show a decrease or a plateau effect attributable to the competition within the HA mixture and/or the formation of "partial aggregates". The temperature studies revealed that biomembrane perturbation increases with decreasing temperature for all three HAs. Kinetic studies showed that the membrane perturbation process is complex with both fast and slow absorption (sorption into the bilayer) components and that the slow component could be fitted by first order kinetics. A mechanism based on "lattice errors" within the POPC LUVs is put forward to explain the fast and slow components. A rationale behind the concentration and temperature findings is provided, and the environmental implications are discussed. PMID:23805776

  9. Acidic processing of hemicellulosic saccharides from pine wood: product distribution and kinetic modeling.

    PubMed

    Rivas, Sandra; González-Muñoz, María Jesús; Santos, Valentín; Parajó, Juan Carlos

    2014-06-01

    Water soluble compounds were removed from Pinus pinaster wood by a mild aqueous extraction, and the treated wood was subjected to hydrothermal processing to convert most hemicelluloses into soluble saccharides (including low molecular weight polymers, oligomers and monosaccharides). The liquid phase containing hemicellulose-derived saccharides was acidified with sulfuric acid and heated up to 130-250°C to obtain furans and levulinic acid as major products. The concentration profiles of the major compounds participating in the reactions were interpreted by a kinetic model. A maximum conversion of pentoses into furfural near 80% was predicted at high temperature and short time, conditions leading to 24% conversion of hexoses into HMF. Production of levulinic acid was favored at low temperatures. Maximum molar conversion of hexoses into levulinic acid (66.7% at 130°C) needed a long reaction time (235 h). A value of 53.0% can be achieved at 170°C after 5 h. PMID:24747674

  10. A candidate mouse model for Hartnup disorder deficient in neutral amino acid transport.

    PubMed

    Symula, D J; Shedlovsky, A; Guillery, E N; Dove, W F

    1997-02-01

    The mutant mouse strain HPH2 (hyperphenylalaninemia) was isolated after N-ethyl-N-nitrosourea (ENU) mutagenesis on the basis of delayed plasma clearance of an injected load of phenylalanine. Animals homozygous for the recessive hph2 mutation excrete elevated concentrations of many of the neutral amino acids in the urine, while plasma concentrations of these amino acids are normal. In contrast, mutant homozygotes excrete normal levels of glucose and phosphorus. These data suggest an amino acid transport defect in the mutant, confirmed in a small reduction in normalized values of 14C-labeled glutamine uptake by kidney cortex brush border membrane vesicles (BBMV). The hyperaminoaciduria pattern is very similar to that of Hartnup Disorder cases also show niacin deficiency symptoms, of Hartnup Disorder cases also show niacin deficiency symptoms, which are thought to be multifactorially determined. Similarly, the HPH2 mouse exhibits a niacin-reversible syndrome that is modified by diet and by genetic background. Thus, HPH2 provides a candidate mouse model for the study of Hartnup Disorder, an amino acid transport deficiency and a multifactorial disease in the human. PMID:9060408

  11. High-resolution atmospheric modeling of fluorotelomer alcohols and perfluorocarboxylic acids in the North American troposphere.

    PubMed

    Yarwood, Greg; Kemball-Cook, Susan; Keinath, Michael; Waterland, Robert L; Korzeniowski, Stephen H; Buck, Robert C; Russell, Mark H; Washburn, Stephen T

    2007-08-15

    A high spatial and temporal resolution atmospheric model is used to evaluate the potential contribution of fluorotelomer alcohol (FTOH) and perfluorocarboxylate (PFCA) emissions associated with the manufacture, use, and disposal of DuPont fluorotelomer-based products in North America to air concentrations of FTOH, perfluorooctanoic acid (PFOA), and perfluorononanoic acid (PFNA) in North America and the Canadian Arctic. A bottom-up emission inventory for PFCAs and FTOHs was developed from sales and product composition data. A detailed FTOH atmospheric degradation mechanism was developed to simulate FTOH degradation to PFCAs and model atmospheric transport of PFCAs and FTOHs. Modeled PFCA yields from FTOH degradation agree with experimental smog-chamber results supporting the degradation mechanism used. Estimated PFCA and FTOH air concentrations and PFCA deposition fluxes are compared to monitoring data and previous global modeling. Predicted FTOH air concentrations are generally in agreement with available monitoring data. Overall emissions from the global fluorotelomer industry are estimated to contribute approximately 1-2% of the PFCAs in North American rainfall, consistent with previous global emissions estimates. Emission calculations and modeling results indicate that atmospheric inputs of PFCAs in North America from fluorotelomer-based products will decline by an order of magnitude in the near future as a result of current industry commitments to reduce manufacturing emissions and lower the residual fluorotelomer alcohol raw material and trace PFCA product content. PMID:17874783

  12. Physiologically based pharmacokinetic modeling of dibromoacetic acid in F344 rats

    SciTech Connect

    Matthews, Jessica L.; Schultz, Irvin R.; Easterling, Michael R.; Melnick, Ronald L.

    2010-04-15

    A novel physiologically based pharmacokinetic (PBPK) model structure, which includes submodels for the common metabolites (glyoxylate (GXA) and oxalate (OXA)) that may be involved in the toxicity or carcinogenicity of dibromoacetic acid (DBA), has been developed. Particular attention is paid to the representation of hepatic metabolism, which is the primary elimination mechanism. DBA-induced suicide inhibition is modeled by irreversible covalent binding of the intermediate metabolite alpha-halocarboxymethylglutathione (alphaH1) to the glutathione-S-transferase zeta (GSTzeta) enzyme. We also present data illustrating the presence of a secondary non-GSTzeta metabolic pathway for DBA, but not dichloroacetic acid (DCA), that produces GXA. The model is calibrated with plasma and urine concentration data from DBA exposures in female F344 rats through intravenous (IV), oral gavage, and drinking water routes. Sensitivity analysis is performed to confirm identifiability of estimated parameters. Finally, model validation is performed with data sets not used during calibration. Given the structural similarity of dihaloacetates (DHAs), we hypothesize that the PBPK model presented here has the capacity to describe the kinetics of any member or mixture of members of this class in any species with the alteration of chemical-and species-specific parameters.

  13. Analysis of acidity production during enhanced reductive dechlorination using a simplified reactive transport model

    NASA Astrophysics Data System (ADS)

    Brovelli, A.; Barry, D. A.; Robinson, C.; Gerhard, J. I.

    2012-07-01

    Build-up of fermentation products and hydrochloric acid at a contaminated site undergoing enhanced reductive dechlorination can result in groundwater acidification. Sub-optimal pH conditions can inhibit microbial activity and lead to reduced dechlorination rates. The extent of acidification likely to occur is site-specific and depends primarily on the extent of fermentation and dechlorination, the geochemical composition of soil and groundwater, and the pH-sensitivity of the active microbial populations. Here, the key chemical and physical mechanisms that control the extent of groundwater acidification in a contaminated site were examined, and the extent to which the remediation efficiency was affected by variations in groundwater pH was evaluated using a simplified process-based reactive-transport model. This model was applied successfully to a well-documented field site and was then employed in a sensitivity analysis to identify the processes likely to significantly influence acidity production and subsequent microbial inhibition. The accumulation of organic acids produced from the fermentation of the injected substrate was the main cause of the pH change. The concentration of dissolved sulphates controlled substrate utilisation efficiency because sulphate-reducing biomass competed with halo-respiring biomass for the fermentation products. It was shown further that increased groundwater velocity increases dilution and reduces the accumulation of acidic products. As a consequence, the flow rate corresponding to the highest remediation efficiency depends on the fermentation and dechlorination rates. The model enables investigation and forecasting of the extent and areal distribution of pH change, providing a means to optimise the application of reductive dechlorination for site remediation.

  14. A Combined Supplementation of Omega-3 Fatty Acids and Micronutrients (Folic Acid, Vitamin B12) Reduces Oxidative Stress Markers in a Rat Model of Pregnancy Induced Hypertension

    PubMed Central

    Kemse, Nisha G.; Kale, Anvita A.; Joshi, Sadhana R.

    2014-01-01

    Objectives Our earlier studies have highlighted that an altered one carbon metabolism (vitamin B12, folic acid, and docosahexaenoic acid) is associated with preeclampsia. Preeclampsia is also known to be associated with oxidative stress and inflammation. The current study examines whether maternal folic acid, vitamin B12 and omega-3 fatty acid supplementation given either individually or in combination can ameliorate the oxidative stress markers in a rat model of pregnancy induced hypertension (PIH). Materials and Methods Pregnant Wistar rats were assigned to control and five treatment groups: PIH; PIH + vitamin B12; PIH + folic acid; PIH + Omega-3 fatty acids and PIH + combined micronutrient supplementation (vitamin B12 + folic acid + omega-3 fatty acids). L-Nitroarginine methylester (L-NAME; 50 mg/kg body weight/day) was used to induce hypertension during pregnancy. Blood Pressure (BP) was recorded during pregnancy and dams were dissected at d20 of gestation. Results Animals from the PIH group demonstrated higher (p<0.01 for both) systolic and diastolic BP; lower (p<0.01) pup weight; higher dam plasma homocysteine (p<0.05) and dam and offspring malondialdehyde (MDA) (p<0.01), lower (p<0.05) placental and offspring liver DHA and higher (p<0.01) tumor necrosis factor–alpha (TNF–ά) levels as compared to control. Individual micronutrient supplementation did not offer much benefit. In contrast, combined supplementation lowered systolic BP, homocysteine, MDA and placental TNF-ά levels in dams and liver MDA and protein carbonyl in the offspring as compared to PIH group. Conclusion Key constituents of one carbon cycle (folic acid, vitamin B12 and DHA) may play a role in reducing oxidative stress and inflammation in preeclampsia. PMID:25405347

  15. Incorporating Geochemical And Microbial Kinetics In Reactive Transport Models For Generation Of Acid Rock Drainage

    NASA Astrophysics Data System (ADS)

    Andre, B. J.; Rajaram, H.; Silverstein, J.

    2010-12-01

    Acid mine drainage, AMD, results from the oxidation of metal sulfide minerals (e.g. pyrite), producing ferrous iron and sulfuric acid. Acidophilic autotrophic bacteria such as Acidithiobacillus ferrooxidans and Leptospirillum ferrooxidans obtain energy by oxidizing ferrous iron back to ferric iron, using oxygen as the electron acceptor. Most existing models of AMD do not account for microbial kinetics or iron geochemistry rigorously. Instead they assume that oxygen limitation controls pyrite oxidation and thus focus on oxygen transport. These models have been successfully used for simulating conditions where oxygen availability is a limiting factor (e.g. source prevention by capping), but have not been shown to effectively model acid generation and effluent chemistry under a wider range of conditions. The key reactions, oxidation of pyrite and oxidation of ferrous iron, are both slow kinetic processes. Despite being extensively studied for the last thirty years, there is still not a consensus in the literature about the basic mechanisms, limiting factors or rate expressions for microbially enhanced oxidation of metal sulfides. An indirect leaching mechanism (chemical oxidation of pyrite by ferric iron to produce ferrous iron, with regeneration of ferric iron by microbial oxidation of ferrous iron) is used as the foundation of a conceptual model for microbially enhanced oxidation of pyrite. Using literature data, a rate expression for microbial consumption of ferrous iron is developed that accounts for oxygen, ferrous iron and pH limitation. Reaction rate expressions for oxidation of pyrite and chemical oxidation of ferrous iron are selected from the literature. A completely mixed stirred tank reactor (CSTR) model is implemented coupling the kinetic rate expressions, speciation calculations and flow. The model simulates generation of AMD and effluent chemistry that qualitatively agrees with column reactor and single rock experiments. A one dimensional reaction

  16. Modeling the effect of relative humidity on nitrous acid formation in the Houston area

    NASA Astrophysics Data System (ADS)

    Diao, Lijun; Roy, Anirban; Czader, Beata; Pan, Shuai; Jeon, Wonbae; Souri, Amir Hossein; Choi, Yunsoo

    2016-04-01

    The field and laboratory based relative humidity (RH) impact on nitrous acid (HONO) heterogeneous reaction has not been considered in chemical transport models. This study parameterized this dependency into the Community Multiscale Air Quality (CMAQ) model. In view of the positive linear correlation between the reaction rate and RH, the HONO heterogeneous reaction rate constants were respectively scaled by the factors of RH/30 and RH/40. Two corresponding sensitivity tests were carried out in the period of September 2013 in Houston. Both tests significantly improved modeled HONO concentrations and reduced the bias for NO2 in comparison with observations. However, the model is still not capable of reproducing the high HONO concentrations in the morning rush hours. Further work is needed to explore the underlying mechanisms for the early morning HONO formation.

  17. An improved description of the interactions between rare earth elements and humic acids by modeling: PHREEQC-Model VI coupling

    NASA Astrophysics Data System (ADS)

    Marsac, Rémi; Davranche, Mélanie; Gruau, Gérard; Bouhnik-Le Coz, Martine; Dia, Aline

    2011-10-01

    The Humic Ion Binding Model VI (Model VI) - previously used to model the equilibrium binding of rare earth elements (REE) by humic acid (HA) - was modified to account for differences in the REE constant patterns of the HA carboxylic and phenolic groups, and introduced into PHREEQC to calculate the REE speciation on the HA binding sites. The modifications were shown to greatly improve the modeling. They allow for the first time to both satisfactorily and simultaneously model a large set of multi-REE experimental data with the same set of equations and parameters. The use of PHREEQC shows that the light rare earth elements (LREE) and heavy rare earth elements (HREE) do not bind to HA by the same functional groups. The LREE are preferentially bound to carboxylic groups, whereas the HREE are preferentially bound to carboxy-phenolic and phenolic groups. This binding differentiation might lead to a fractionation of REE-HA patterns when competition between REE and other metals occur during complexation. A survey of the available data shows that competition with Al 3+ could lead to the development of HREE-depleted HA patterns. This new model should improve the hydrochemical modeling of the REE since PHREEQC takes into account chemical reactions such as mineral dissolution/precipitation equilibrium and redox reactions, but also models kinetically controlled reactions and one-dimensional transport.

  18. Antitumor Effects of EGFR Antisense Guanidine-Based Peptide Nucleic Acids in Cancer Models

    PubMed Central

    Thomas, Sufi M.; Sahu, Bichismita; Rapireddy, Srinivas; Bahal, Raman; Wheeler, Sarah E.; Procopio, Eva M.; Kim, Joseph; Joyce, Sonali C.; Contrucci, Sarah; Wang, Yun; Chiosea, Simion I.; Lathrop, Kira L.; Watkins, Simon; Grandis, Jennifer R.; Armitage, Bruce A.; Ly, Danith H.

    2013-01-01

    Peptide nucleic acids have emerged over the past two decades as a promising class of nucleic acid mimics because of their strong binding affinity and sequence selectivity toward DNA and RNA, and resistance to enzymatic degradation by proteases and nucleases. While they have been shown to be effective in regulation of gene expression in vitro, and to a small extent in vivo, their full potential for molecular therapy has not yet been fully realized due to poor cellular uptake. Herein, we report the development of cell-permeable, guanidine-based peptide nucleic acids targeting the epidermal growth factor receptor (EGFR) in preclinical models as therapeutic modality for head and neck squamous cell carcinoma (HNSCC) and nonsmall cell lung cancer (NSCLC). A GPNA oligomer, 16 nucleotides in length, designed to bind to EGFR gene transcript elicited potent antisense effects in HNSCC and NSCLC cells in preclinical models. When administered intraperitoneally in mice, EGFRAS-GPNA was taken-up by several tissues including the xenograft tumor. Systemic administration of EGFRAS-GPNA induced antitumor effects in HNSCC xenografts, with similar efficacies as the FDA-approved EGFR inhibitors: cetuximab and erlotinib. In addition to targeting wild-type EGFR, EGFRAS-GPNA is effective against the constitutively active EGFR vIII mutant implicated in cetuximab resistance. Our data reveals that GPNA is just as effective as a molecular platform for treating cetuximab resistant cells, demonstrating its utility in the treatment of cancer. PMID:23113581

  19. Protective effects of a dimeric derivative of ferulic acid in animal models of Alzheimer's disease.

    PubMed

    Jung, Jun-Sub; Yan, Ji-Jing; Li, Hong-Mei; Sultan, Md Tipu; Yu, Jaehoon; Lee, Hee-Sul; Shin, Kye-Jung; Song, Dong-Keun

    2016-07-01

    Ferulic acid is a compound with potent anti-oxidant and anti-inflammatory activities. We previously reported the protective effects of ferulic acid administration against two animal models of Alzheimer's disease (AD): intracerebroventricular (i.c.v.) injection of Aß1-42 in mice and APP/PS1 mutant transgenic mice. In this study using the same AD animal models, we examined the effect of KMS4001, one of dimeric derivatives of ferulic acid. Intragastric pretreatment of mice with KMS4001 (30mg/kg/day) for 5 days significantly attenuated the Aß1-42 (i.c.v.)-induced memory impairment both in passive avoidance test and in Y-maze test. APP/PS1 mutant transgenic mice at KMS4001 doses of 3 and 30mg/kg/day via drinking water showed the significantly enhanced novel-object recognition memory at both 1.5 and 3 months after the start of KMS4001 treatment. Treatment of APP/PS1 mutant transgenic mice with KMS4001 for 3 months at the doses of 3 and 30mg/kg/day markedly decreased Aβ1-40 and Aβ1-42 levels in the frontal cortex. The KMS4001 dose-response relationships for Aβ decrease and for improvement in novel-object recognition test corresponded to each other. Taken together, these results suggest that KMS4001 could be an effective drug candidate against AD. PMID:27118174

  20. Cloud acidity and acidic deposition in the lower troposphere and ozone depletion in the Antarctic stratosphere: Modeling and data analysis regarding the role of atmospheric aerosol

    SciTech Connect

    Lin, Nenghuei.

    1991-01-01

    This study focused on the role of atmospheric aerosols in determining the cloud acidity and acidic deposition in the lower troposphere and the ozone depletion in the Antarctic stratosphere. For the former, a cloud chemistry model is developed to study the in-cloud chemistry and acidity in cloud droplets. The cloud chemistry model includes the absorption of trace gases, the oxidation of aqueous phase SO{sub 2}, and the scavenging of atmospheric aerosols. A new scheme is developed to differentiate the acidity and chemical composition distributing in individual cloud droplets. The above cloud chemistry model is incorporated into a two-layer flow model in order to investigate the effects of mountain waves on the cloud acidity. Using the three-year database acquired at Mt. Mitchell site, the in-cloud chemistry and acidic deposition through dry, wet and cloud deposition pathways are investigated. The in-cloud scavenging of submicron aerosols such as sulfates and nitrates is parameterized as a function of cloud deposition rate. The deposition fluxes of sulfur (S) compounds are found primarily contributed by cloud capture mechanism followed by incident precipitation and dry deposition. A comparison of deposition estimates at Mt. Mitchell with those at other sites shows that the sulfate deposition at sites exceeding 1,200 m MSL in elevation in Bavaria (Germany) and eastern USA is almost identical within error limits. The features of the Antarctic stratospheric aerosols during the ozone depletion episode of October 1987 are investigated based on the SAGE 2 (Stratospheric Aerosol and Gas Experiment 2) data. The study focuses on (1) inferring the aerosol size spectrum using a modified randomized minimization-search-technique (RMST), and (2) investigating the vertical, zonal and columnar averages of aerosol properties, together with the ozone concentration.

  1. Cooperativity Assisted Shortening of Hydrogen Bonds in Crystalline Oxalic Acid Dihydrate: DFT and NBO Model Studies.

    PubMed

    Stare, Jernej; Hadži, Dušan

    2014-04-01

    The distance of ∼2.49 Å separating the carboxylic OH oxygen from the water oxygen atom in the α-polymorph of crystalline oxalic acid dihydrate is by ∼0.1 Å shorter than the average distance in carboxylic acid monohydrates. It is also by ∼0.2 Å shorter than the corresponding distance presently calculated for the heterotrimer consisting of one acid and two water molecules. The large difference between RO···O in the heterotrimer and in the crystal is attributed to the cooperative effect in the latter; this is supported by calculations carried out on clusters constituted of an increasing number of acid and water molecules. The present DFT calculations with geometry optimization include seven isolated model clusters, the largest of which contains five acid and eight water molecules. The RO···O of the short hydrogen bond shortens progressively with increasing the number of cluster constituents; in the largest cluster, it reaches 2.50 Å. This is remarkably close to both the experimental distance as well as to the distance obtained by the periodic DFT calculation. The electronic effects were studied by Natural Bond Orbital analysis, revealing an enhancement of hydrogen bonding on extending the network by increased polarization of the carbonyl group and by the increased delocalization interaction between the lone electron pair on the acceptor oxygen atom and the OH antibond orbital. The formation of circular motifs appears to be the most important factor in the cooperative shortening of the hydrogen bonds. In agreement with the measured hydrogen bond distances, inspection of the electron density reveals a notable difference in hydrogen bond shrinking tendency between the two known polymorphs of the title system. PMID:26580388

  2. Topical treatments for hydrofluoric acid dermal burns. Further assessment of efficacy using an experimental piq model.

    PubMed

    Dunn, B J; MacKinnon, M A; Knowlden, N F; Billmaier, D J; Derelanko, M J; Rusch, G M; Naas, D J; Dahlgren, R R

    1996-05-01

    Several topical treatments for hydrofluoric acid dermal burns (Zephiran, calcium acetate and magnesium hydroxide antacid soaks, and calcium gluconate gel) were assessed for efficacy in a pig model. Gross appearance and histopathology of treated and untreated burn sites were evaluated. For superficial burns, Zephiran was most effective; calcium acetate, magnesium hydroxide antacid, and calcium gluconate gel were less effective. For deep burns, gross observations showed that calcium acetate and Zephiran were most efficacious, whereas histopathology indicated comparable efficacy of Zephiran, calcium acetate, and calcium gluconate gel for all skin layers. Magnesium hydroxide antacid demonstrated efficacy only for the subdermis. The clinically beneficial effects of both Zephiran and calcium gluconate gel were affirmed. Although results suggest that calcium acetate and magnesium-containing antacids may be beneficial for human hydrofluoric acid dermal burns, these are not established clinical treatments. PMID:8733642

  3. Semi-mechanistic modelling of ammonia absorption in an acid spray wet scrubber based on mass balance

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A model to describe reactive absorption of ammonia (NH3) in an acid spray scrubber was developed as a function of the combined overall mass transfer coefficient K. An experimental study of NH3 absorption using 1% dilute sulphuric acid was carried out under different operating conditions. An empiric...

  4. Computational Mechanistic Studies of Acid-Catalyzed Lignin Model Dimers for Lignin Depolymerization

    SciTech Connect

    Kim, S.; Sturgeon, M. R.; Chmely, S. C.; Paton, R. S.; Beckham, G. T.

    2013-01-01

    Lignin is a heterogeneous alkyl-aromatic polymer that constitutes up to 30% of plant cell walls, and is used for water transport, structure, and defense. The highly irregular and heterogeneous structure of lignin presents a major obstacle in the development of strategies for its deconstruction and upgrading. Here we present mechanistic studies of the acid-catalyzed cleavage of lignin aryl-ether linkages, combining both experimental studies and quantum chemical calculations. Quantum mechanical calculations provide a detailed interpretation of reaction mechanisms including possible intermediates and transition states. Solvent effects on the hydrolysis reactions were incorporated through the use of a conductor-like polarizable continuum model (CPCM) and with cluster models including explicit water molecules in the first solvation shell. Reaction pathways were computed for four lignin model dimers including 2-phenoxy-phenylethanol (PPE), 1-(para-hydroxyphenyl)-2-phenoxy-ethanol (HPPE), 2-phenoxy-phenyl-1,3-propanediol (PPPD), and 1-(para-hydroxyphenyl)-2-phenoxy-1,3-propanediol (HPPPD). Lignin model dimers with a para-hydroxyphenyl ether (HPPE and HPPPD) show substantial differences in reactivity relative to the phenyl ether compound (PPE and PPPD) which have been clarified theoretically and experimentally. The significance of these results for acid deconstruction of lignin in plant cell walls will be discussed.

  5. Fatty acid membrane assembly on coacervate microdroplets as a step towards a hybrid protocell model

    NASA Astrophysics Data System (ADS)

    Dora Tang, T.-Y.; Rohaida Che Hak, C.; Thompson, Alexander J.; Kuimova, Marina K.; Williams, D. S.; Perriman, Adam W.; Mann, Stephen

    2014-06-01

    Mechanisms of prebiotic compartmentalization are central to providing insights into how protocellular systems emerged on the early Earth. Protocell models are based predominantly on the membrane self-assembly of fatty-acid vesicles, although membrane-free scenarios that involve liquid-liquid microphase separation (coacervation) have also been considered. Here we integrate these alternative models of prebiotic compartmentalization and develop a hybrid protocell model based on the spontaneous self-assembly of a continuous fatty-acid membrane at the surface of preformed coacervate microdroplets prepared from cationic peptides/polyelectrolytes and adenosine triphosphate or oligo/polyribonucleotides. We show that the coacervate-supported membrane is multilamellar, and mediates the selective uptake or exclusion of small and large molecules. The coacervate interior can be disassembled without loss of membrane integrity, and fusion and growth of the hybrid protocells can be induced under conditions of high ionic strength. Our results highlight how notions of membrane-mediated compartmentalization, chemical enrichment and internalized structuration can be integrated in protocell models via simple chemical and physical processes.

  6. Fatty acid membrane assembly on coacervate microdroplets as a step towards a hybrid protocell model.

    PubMed

    Dora Tang, T-Y; Rohaida Che Hak, C; Thompson, Alexander J; Kuimova, Marina K; Williams, D S; Perriman, Adam W; Mann, Stephen

    2014-06-01

    Mechanisms of prebiotic compartmentalization are central to providing insights into how protocellular systems emerged on the early Earth. Protocell models are based predominantly on the membrane self-assembly of fatty-acid vesicles, although membrane-free scenarios that involve liquid-liquid microphase separation (coacervation) have also been considered. Here we integrate these alternative models of prebiotic compartmentalization and develop a hybrid protocell model based on the spontaneous self-assembly of a continuous fatty-acid membrane at the surface of preformed coacervate microdroplets prepared from cationic peptides/polyelectrolytes and adenosine triphosphate or oligo/polyribonucleotides. We show that the coacervate-supported membrane is multilamellar, and mediates the selective uptake or exclusion of small and large molecules. The coacervate interior can be disassembled without loss of membrane integrity, and fusion and growth of the hybrid protocells can be induced under conditions of high ionic strength. Our results highlight how notions of membrane-mediated compartmentalization, chemical enrichment and internalized structuration can be integrated in protocell models via simple chemical and physical processes. PMID:24848239

  7. Wintertime nitric acid chemistry - Implications from three-dimensional model calculations

    NASA Technical Reports Server (NTRS)

    Rood, Richard B.; Kaye, Jack A.; Douglass, Anne R.; Allen, Dale J.; Steenford, Stephen

    1990-01-01

    A three-dimensional simulation of the evolution of HNO3 has been run for the winter of 1979. Winds and temperatures are taken from a stratospheric data assimilation analysis, and the chemistry is based on Limb Infrared Monitor of the Stratosphere (LIMS) observations. The model is compared to LIMS observations to investigate the problem of 'missing' nitric acid chemistry in the winter hemisphere. Both the model and observations support the contention that a nitric acid source is needed outside of the polar vortex and north of the subtropics. Observations suggest that HNO3 is not dynamically controlled in middle latitudes. The model shows that given the time scales of conventional chemistry, dynamical control is expected. Therefore, an error exists in the conventional chemistry or additional processes are needed to bring the model and data into agreement. Since the polar vortex is dynamically isolated from the middle latitudes, and since the highest HNO3 values are observed in October and November, a source associated solely with polar stratospheric clouds cannot explain the deficiencies in the chemistry. The role of heterogeneous processes on background aerosols is reviewed in light of these results.

  8. Kinetic modeling of a bi-enzymatic system for efficient conversion of lactose to lactobionic acid.

    PubMed

    Van Hecke, Wouter; Bhagwat, Aditya; Ludwig, Roland; Dewulf, Jo; Haltrich, Dietmar; Van Langenhove, Herman

    2009-04-01

    A model has been developed to describe the interaction between two enzymes and an intermediary redox mediator. In this bi-enzymatic process, the enzyme cellobiose dehydrogenase oxidizes lactose at the C-1 position of the reducing sugar moiety to lactobionolactone, which spontaneously hydrolyzes to lactobionic acid. 2,2'-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt is used as electron acceptor and is continuously regenerated by laccase. Oxygen is the terminal electron acceptor and is fully reduced to water by laccase, a copper-containing oxidase. Oxygen is added to the system by means of bubble-free oxygenation. Using the model, the productivity of the process is investigated by simultaneous solution of the rate equations for varying enzyme quantities and redox mediator concentrations, solved with the aid of a numerical solution. The isocharts developed in this work provide an easy-to-use graphical tool to determine optimal process conditions. The model allows the optimization of the employed activities of the two enzymes and the redox mediator concentration for a given overall oxygen mass transfer coefficient by using the isocharts. Model predictions are well in agreement with the experimental data. PMID:18988269

  9. Increased expression of fatty acid synthase and acetyl-CoA carboxylase in the prefrontal cortex and cerebellum in the valproic acid model of autism

    PubMed Central

    Chen, Jianling; Wu, Wei; Fu, Yingmei; Yu, Shunying; Cui, Donghong; Zhao, Min; Du, Yasong; Li, Jijun; Li, Xiaohong

    2016-01-01

    The primary aim of the present study was to investigate alterations in enzymes associated with fatty acid synthesis, namely fatty acid synthase (FASN) and acetyl-CoA carboxylase (ACC), in the prefrontal cortex and cerebellum of the valproic acid (VPA)-induced animal model of autism. In this model, pregnant rats were given a single intraperitoneal injection of VPA, and prefrontal cortex and cerebellum samples from their pups were analyzed. The results of western blotting and reverse transcription-quantitative polymerase chain reaction analyses demonstrated that the protein and mRNA expression levels of FASN, ACC and phospho-ACC (pACC) were increased in the prefrontal cortex and cerebellum of the VPA model of autism. Furthermore, in the prefrontal cortex and cerebellum of the VPA model of autism, AMPK expression is increased, whereas PI3K and Akt expression are unchanged. This suggests that disorder of the phosphatidylinositol-4,5-bisphosphate 3-kinase (PI3K)/Akt/FASN and/or adenosine 5′-monophosphate-activated protein kinase (AMPK)/ACC pathway may be involved in the pathogenesis of autism. It is hypothesized that fatty acid synthesis participates in autism through PI3K/Akt/FASN and AMPK/ACC pathways. PMID:27602061

  10. Modeling estimates of the effect of acid rain on background radiation dose.

    PubMed Central

    Sheppard, S C; Sheppard, M I

    1988-01-01

    Acid rain causes accelerated mobilization of many materials in soils. Natural and anthropogenic radionuclides, especially 226Ra and 137Cs, are among these materials. Okamoto is apparently the only researcher to date who has attempted to quantify the effect of acid rain on the "background" radiation dose to man. He estimated an increase in dose by a factor of 1.3 following a decrease in soil pH of 1 unit. We reviewed literature that described the effects of changes in pH on mobility and plant uptake of Ra and Cs. Generally, a decrease in soil pH by 1 unit will increase mobility and plant uptake by factors of 2 to 7. Thus, Okamoto's dose estimate may be too low. We applied several simulation models to confirm Okamoto's ideas, with most emphasis on an atmospherically driven soil model that predicts water and nuclide flow through a soil profile. We modeled a typical, acid-rain sensitive soil using meteorological data from Geraldton, Ontario. The results, within the range of effects on the soil expected from acidification, showed essentially direct proportionality between the mobility of the nuclides and dose. This supports some of the assumptions invoked by Okamoto. We conclude that a decrease in pH of 1 unit may increase the mobility of Ra and Cs by a factor of 2 or more. Our models predict that this will lead to similar increases in plant uptake and radiological dose to man. Although health effects following such a small increase in dose have not been statistically demonstrated, any increase in dose is probably undesirable. PMID:3203639

  11. Heterogeneous reactions in sulfuric acid aerosols: A framework for model calculations

    SciTech Connect

    Hanson, D.R.; Ravishankara, A.R.; Solomon, S. |

    1994-02-20

    A framework for applying rates of heterogeneous chemical reactions measured in the laboratory to small sulfuric acid aerosols found in the stratosphere is presented. The procedure for calculating the applicable reactive uptake coefficients using laboratory-measured parameters is developed, the necessary laboratory-measured quantities are discussed, and a set of equations for use in models are presented. This approach is demonstrated to be essential for obtaining uptake coefficients for the HOCl+HCl and ClONO{sub 2}+HCl reactions applicable to the stratosphere. In these cases the laboratory-measured uptake coefficients have to be substantially corrected for the small size of the atmospheric aerosol droplets. The measured uptake coefficients for N{sub 2}O{sub 5}+H{sub 2}O and ClONO{sub 2}+H{sub 2}O as well as those for other heterogeneous reactions are discussed in the context of this model. Finally, the derived uptake coefficients were incorporated in two-dimensional dynamical and photochemical model. Thus for the first time the HCl reactions in sulfuric acid have been included. Substantial direct chlorine activation and consequent ozone destruction is shown to occur due to heterogeneous reactions involving HCl for volcanically perturbed aerosol conditions at high latitudes. Smaller but significant chlorine activation also is predicted for background sulfuric acid aerosol in these regions. The coupling between homogeneous and heterogeneous chemistry is shown to lead to important changes in the concentrations of various reactive species. The basic physical and chemical quantities needed to better constrain the model input parameters are identified. 39 refs., 10 figs., 4 tabs.

  12. Modeling estimates of the effect of acid rain on background radiation dose.

    PubMed

    Sheppard, S C; Sheppard, M I

    1988-06-01

    Acid rain causes accelerated mobilization of many materials in soils. Natural and anthropogenic radionuclides, especially 226Ra and 137Cs, are among these materials. Okamoto is apparently the only researcher to date who has attempted to quantify the effect of acid rain on the "background" radiation dose to man. He estimated an increase in dose by a factor of 1.3 following a decrease in soil pH of 1 unit. We reviewed literature that described the effects of changes in pH on mobility and plant uptake of Ra and Cs. Generally, a decrease in soil pH by 1 unit will increase mobility and plant uptake by factors of 2 to 7. Thus, Okamoto's dose estimate may be too low. We applied several simulation models to confirm Okamoto's ideas, with most emphasis on an atmospherically driven soil model that predicts water and nuclide flow through a soil profile. We modeled a typical, acid-rain sensitive soil using meteorological data from Geraldton, Ontario. The results, within the range of effects on the soil expected from acidification, showed essentially direct proportionality between the mobility of the nuclides and dose. This supports some of the assumptions invoked by Okamoto. We conclude that a decrease in pH of 1 unit may increase the mobility of Ra and Cs by a factor of 2 or more. Our models predict that this will lead to similar increases in plant uptake and radiological dose to man. Although health effects following such a small increase in dose have not been statistically demonstrated, any increase in dose is probably undesirable. PMID:3203639

  13. A dynamic computer model of the metabolic and regulatory processes in Crassulacean acid metabolism.

    PubMed

    Nungesser, D; Kluge, M; Tolle, H; Oppelt, W

    1984-09-01

    The paper describes a computer model which is capable of simulating the typical phenomena of Crassulacean acid metabolism (CAM). The model is based on a simplified scheme of the metabolic processes of CAM described earlier in the literature. The evolution of the model proceeded in the following steps, namely i) a verbal description of CAM in the form of a scheme integrating the metabolic and regulatory CAM processes at the cellular level of the cell, and transcription of the scheme into a block diagram; ii) the stepwise transformation of the block diagram into a structural model, represented by a system of differential equations; this was later used as the dynamic model. In the first attempt to construct the dynamic model, it appeared to be useful to accept the following simplifications: i) All reactions involved were considered to be of the first order. ii) Sequences of reactions, in which the intermediary products appeared to be of minor importance, were summarized in a single step. iii) All reactions were considered to proceed irreversibly in the main direction. iv) The mathematical formulations, usually used in describing enzyme regulations (for instance, competitive or allosteric behaviour), were replaced in the model by a uniformly simplified equation which independent of the actual mechanism, described activation by the multiplication of the velocity constant with an activating factor, and inhibition by division of the velocity constant by an inhibiting factor. v) From the manifold interactions between the plants and their environment, at present, only two factors have been selected to act as input parameters of the model, namely, the CO2 concentration in the air and light. Our studies showed that the model was capable of simulating not only some basic phenomena of CAM such as the diurnal rhythms of malic acid and starch, and the diurnal pattern of net CO2 exchange, but also alterations in the pool sizes of phosphoenolpyruvate, glucose-6-phosphate and

  14. Assessing the performance of implicit solvation models at a nucleic acid surface

    PubMed Central

    Dong, Feng; Wagoner, Jason A.; Baker, Nathan A.

    2008-01-01

    Implicit solvation models are popular alternatives to explicit solvent methods due to their ability to “pre-average” solvent behavior and thus reduce the need for computationally-expensive sampling. Previously, we have demonstrated that Poisson-Boltzmann models for polar solvation and integral-based models for nonpolar solvation can reproduce explicit solvation forces in a low-charge density protein system. In the present work, we examine the ability of these continuum models to describe solvation forces at the surface of a RNA hairpin. While these models do not completely describe all of the details of solvent behavior at this highly-charged biomolecular interface, they do provide a reasonable description of average solvation forces and therefore show significant promise for developing more robust implicit descriptions of solvent around nucleic acid systems for use in biomolecular simulation and modeling. Additionally, we observe fairly good transferability in the nonpolar model parameters optimized for protein systems, suggesting its robustness for modeling general nonpolar solvation phenomena in biomolecular systems. PMID:18688533

  15. Theoretical models of mercury dissolution from dental amalgams in neutral and acidic flows

    NASA Astrophysics Data System (ADS)

    Keanini, Russell G.; Ferracane, Jack L.; Okabe, Toru

    2001-06-01

    This article reports an experimental and theoretical investigation of mercury dissolution from dental amalgams immersed in neutral (noncorrosive) and acidic (corrosive) flows. Atomic absorption spectrophotometric measurements of Hg loss indicate that in neutral flow, surface oxide films formed in air prior to immersion persist and effectively suppress significant mercury release. In acidic (pH 1) flows, by contrast, oxide films are unstable and dissolve; depending on the amalgam’s material composition, particularly its copper content, two distinct mercury release mechanisms are initiated. In low copper amalgam, high initial mercury release rates are observed and appear to reflect preferential mercury dissolution from unstable Sn8Hg ( γ 2) grains within the amalgam matrix. In high copper amalgam, mercury release rates are initially low, but increase with time. Microscopic examination suggests that this feature reflects corrosion of copper from grains of Cu6Sn5 ( η') and consequent exposure of Ag2Hg3 ( γ 1) grains; the latter serve as internal mercury release sites and become more numerous as corrosion proceeds. Three theoretical models are proposed in order to explain observed dissolution characteristics. Model I, applicable to high and low copper amalgams in neutral flow, assumes that mercury dissolution is mediated by solid diffusion within the amalgam, and that a thin oxide film persists on the amalgam’s surface and lumps diffusive in-film transport into an effective convective boundary condition. Model II, applicable to low copper amalgam in acidic flow, assumes that the amalgam’s external oxide film dissolves on a short time scale relative to the experimental observation period; it neglects corrosive suppression of mercury transport. Model III, applicable to high copper amalgam in acidic flow, assumes that internal mercury release sites are created by corrosion of copper in η' grains and that corrosion proceeds via an oxidation-reduction reaction

  16. Chiral ligand exchange countercurrent chromatography: Equilibrium model study on enantioseparation of mandelic acid.

    PubMed

    Tong, Shengqiang; Shen, Mangmang; Xiong, Qing; Wang, Xiaoping; Lu, Mengxia; Yan, Jizhong

    2016-05-20

    The equilibrium model in enantioseparation of mandelic acid by chiral ligand exchange countercurrent chromatography was investigated using N-n-dodecyl-l-proline as chiral ligand and cupric ion as central metal. Important parameters, including physical partition coefficient and formation constants of binary and ternary coordination complexes in the two-phase solvent system, were determined. This equilibrium model could give an excellent prediction of distribution ratio and enantioseparation factor of the analyte in the biphasic solvent system, which was further verified by experiments. All the average relative deviations were less than 12%, indicating that the established model could provide a simple computational approach for optimization of enantioseparation conditions in chiral ligand exchange countercurrent chromatography. PMID:27102304

  17. A fractional order model for lead-acid battery crankability estimation

    NASA Astrophysics Data System (ADS)

    Sabatier, J.; Cugnet, M.; Laruelle, S.; Grugeon, S.; Sahut, B.; Oustaloup, A.; Tarascon, J. M.

    2010-05-01

    With EV and HEV developments, battery monitoring systems have to meet the new requirements of car industry. This paper deals with one of them, the battery ability to start a vehicle, also called battery crankability. A fractional order model obtained by system identification is used to estimate the crankability of lead-acid batteries. Fractional order modelling permits an accurate simulation of the battery electrical behaviour with a low number of parameters. It is demonstrated that battery available power is correlated to the battery crankability and its resistance. Moreover, the high-frequency gain of the fractional model can be used to evaluate the battery resistance. Then, a battery crankability estimator using the battery resistance is proposed. Finally, this technique is validated with various battery experimental data measured on test rigs and vehicles.

  18. The use of a nonlinear absorption model in the study of ascorbic acid bioavailability in man.

    PubMed

    Piotrovskij, V K; Kállay, Z; Gajdos, M; Geryková, M; Trnovec, T

    1993-07-01

    A two-compartment disposition model of ascorbic acid (AA) pharmacokinetics with saturable and time-constrained intestinal absorption was developed. The model was fitted to pharmacokinetic data obtained after oral administration to nine healthy volunteers of two effervescent dosage forms differing in AA content: Celaskon 60 mg (CK60) and Celaskon 500 mg (CK500). It was demonstrated that in the case of CK500 less than 30% of the dose was absorbed as compared with CK60. Parameters of the AA nonlinear absorption kinetics were assessed by simultaneous fitting of mean concentration-time data for both doses and placebo. The relatively short duration of absorption found (3.2 h) can explain the failure of past attempts to increase the AA bioavailability using sustained-release dosage forms. Model simulation showed that the ingestion of 60 mg with 3-4 h intervals is optimal for maximal bioavailability of AA. PMID:8218961

  19. Mathematical model for liquid-gas equilibrium in acetic acid fermentations

    PubMed

    Romero; Cantero

    1998-08-01

    An experimental study was conducted to propose an adequate mathematical model for liquid-gas equilibrium in acetic acid fermentations. Three operation scales (laboratory, pilot plant, and industrial plant) were employed to obtain the sets of experimental data. The proposed model, based in the UNIFAC method for the estimation of activity coefficients of a solution consisting of several components, takes into account the effect of temperature. However, in the set of equations, it has been necessary to put in the degree of equilibrium (epsilon). This coefficient adequately reflects the physical conditions of fermentation equipment. The experimental and numerical results help to define the fundamental mechanisms for liquid-gas equilibrium in these systems and demonstrate the model validity in the three tested scales. It was also found that in an industrial setting, closed systems are those with lowest evaporation losses. Copyright 1998 John Wiley & Sons, Inc. PMID:10099342

  20. Perfluorooctanoic Acid Degradation Using UV-Persulfate Process: Modeling of the Degradation and Chlorate Formation.

    PubMed

    Qian, Yajie; Guo, Xin; Zhang, Yalei; Peng, Yue; Sun, Peizhe; Huang, Ching-Hua; Niu, Junfeng; Zhou, Xuefei; Crittenden, John C

    2016-01-19

    In this study, we investigated the destruction and by-product formation of perfluorooctanoic acid (PFOA) using ultraviolet light and persulfate (UV-PS). Additionally, we developed a first-principles kinetic model to simulate both PFOA destruction and by-product and chlorate (ClO3(-)) formation in ultrapure water (UW), surface water (SW), and wastewater (WW). PFOA degradation was significantly suppressed in the presence of chloride and carbonate species and did not occur until all the chloride was converted to ClO3(-) in UW and for low DOC concentrations in SW. The model was able to simulate the PS decay, pH changes, radical concentrations, and ClO3(-) formation for UW and SW. However, our model was unable to simulate PFOA degradation well in WW, possibly from PS activation by NOM, which in turn produced sulfate radicals. PMID:26686982

  1. Influence of rutin and ascorbic acid in colour, plum anthocyanins and antioxidant capacity stability in model juices.

    PubMed

    Hernández-Herrero, J A; Frutos, M J

    2015-04-15

    Model juices at pH 3.7 were prepared with different combinations of ascorbic acid, rutin (quercetin 3-rutinoside) and concentrated anthocyanin extract of plums (cv. Black Gold). The anthocyanins in the concentrated extract were cyanidin 3-glucoside and cyanidin 3-rutinoside, in a proportion of 76% and 24% respectively. The model juices were stored during 17 weeks in darkness at 20 °C. The colour stability was improved by the presence of rutin and strongly damaged by the ascorbic acid. The fortification of anthocyanin model juices with ascorbic acid originated the degradation of most of anthocyanins. However, anthocyanins improved ascorbic acid stability during storage. The copigmentation of anthocyanin and rutin showed a beneficial effect on colour stability from the 5 weeks of storage. In model juices prepared exclusively with purified plum extract a high correlation (R(2)=0.881) between anthocyanins and antioxidant capacity was found. PMID:25466051

  2. Two-state model for helicase translocation and unwinding of nucleic acids

    NASA Astrophysics Data System (ADS)

    Garai, Ashok; Chowdhury, Debashish; Betterton, M. D.

    2008-06-01

    Helicases are molecular motors that unwind double-stranded nucleic acids (dsNA), such as DNA and RNA. Typically a helicase translocates along one of the NA single strands while unwinding and uses adenosine triphosphate (ATP) hydrolysis as an energy source. Here we model a helicase motor that can switch between two states, which could represent two different points in the ATP hydrolysis cycle. Our model is an extension of the earlier Betterton-Jülicher model of helicases to incorporate switching between two states. The main predictions of the model are the speed of unwinding of the dsNA and fluctuations around the average unwinding velocity. Motivated by a recent claim that the NS3 helicase of Hepatitis C virus follows a flashing-ratchet mechanism, we have compared the experimental results for the NS3 helicase with a special limit of our model which corresponds to the flashing-ratchet scenario. Our model accounts for one key feature of the experimental data on NS3 helicase. However, contradictory observations in experiments carried out under different conditions limit the ability to compare the model to experiments.

  3. Number of free hydroxyl groups on bile acid phospholipids determines the fluidity and hydration of model membranes.

    PubMed

    Sreekanth, Vedagopuram; Bajaj, Avinash

    2013-10-10

    Interactions of synthetic phospholipids with model membranes determines the drug release capabilities of phospholipid vesicles at diseased sites. We performed 1,6-diphenyl-1,3,5-hexatriene (DPH)-based fluorescence anisotropy, Laurdan-based membrane hydration, and differential scanning calorimetry (DSC) studies to cognize the interactions of three bile acid phospholipids, lithocholic acid-phosphocholine (LCA-PC), deoxycholic acid-phosphocholine (DCA-PC), and cholic acid-phosphocholine (CA-PC) with model membranes. These studies revealed that bile acid phospholipids increases membrane fluidity in DCA-PC > CA-PC > LCA-PC order, indicating that induction of membrane fluidity is contingent on the number and positioning of free hydroxyl groups on bile acids. Similarly, DCA-PC causes maximum membrane perturbations due to the presence of a free hydroxyl group, whereas LCA-PC induces gel phase in membranes due to hydrophobic bile acid acyl chain interactions. These DCA-PC-induced membrane perturbations induce a drastic decrease in phase transition temperature (Tm) as determined by calorimetric studies, whereas doping of LCA-PC causes phase transition broadening without change in Tm. Doping of CA-PC induces membrane perturbations and membrane hydration like DCA-PC but sharpening of phase transition at higher doping suggests self-association of CA-PC molecules. Therefore these differential mode of interactions between bile acid phospholipids and model membranes would help in the future for their use in drug delivery. PMID:24079709

  4. Evaluating remedial alternatives for an acid mine drainage stream: Application of a reactive transport model

    USGS Publications Warehouse

    Runkel, R.L.; Kimball, B.A.

    2002-01-01

    A reactive transport model based on one-dimensional transport and equilibrium chemistry is applied to synoptic data from an acid mine drainage stream. Model inputs include streamflow estimates based on tracer dilution, inflow chemistry based on synoptic sampling, and equilibrium constants describing acid/base, complexation, precipitation/dissolution, and sorption reactions. The dominant features of observed spatial profiles in pH and metal concentration are reproduced along the 3.5-km study reach by simulating the precipitation of Fe(III) and Al solid phases and the sorption of Cu, As, and Pb onto freshly precipitated iron-(III) oxides. Given this quantitative description of existing conditions, additional simulations are conducted to estimate the streamwater quality that could result from two hypothetical remediation plans. Both remediation plans involve the addition of CaCO3 to raise the pH of a small, acidic inflow from ???2.4 to ???7.0. This pH increase results in a reduced metal load that is routed downstream by the reactive transport model, thereby providing an estimate of post-remediation water quality. The first remediation plan assumes a closed system wherein inflow Fe(II) is not oxidized by the treatment system; under the second remediation plan, an open system is assumed, and Fe(II) is oxidized within the treatment system. Both plans increase instream pH and substantially reduce total and dissolved concentrations of Al, As, Cu, and Fe(II+III) at the terminus of the study reach. Dissolved Pb concentrations are reduced by ???18% under the first remediation plan due to sorption onto iron-(III) oxides within the treatment system and stream channel. In contrast, iron(III) oxides are limiting under the second remediation plan, and removal of dissolved Pb occurs primarily within the treatment system. This limitation results in an increase in dissolved Pb concentrations over existing conditions as additional downstream sources of Pb are not attenuated by

  5. Mechanistic modeling of biocorrosion caused by biofilms of sulfate reducing bacteria and acid producing bacteria.

    PubMed

    Xu, Dake; Li, Yingchao; Gu, Tingyue

    2016-08-01

    Biocorrosion is also known as microbiologically influenced corrosion (MIC). Most anaerobic MIC cases can be classified into two major types. Type I MIC involves non-oxygen oxidants such as sulfate and nitrate that require biocatalysis for their reduction in the cytoplasm of microbes such as sulfate reducing bacteria (SRB) and nitrate reducing bacteria (NRB). This means that the extracellular electrons from the oxidation of metal such as iron must be transported across cell walls into the cytoplasm. Type II MIC involves oxidants such as protons that are secreted by microbes such as acid producing bacteria (APB). The biofilms in this case supply the locally high concentrations of oxidants that are corrosive without biocatalysis. This work describes a mechanistic model that is based on the biocatalytic cathodic sulfate reduction (BCSR) theory. The model utilizes charge transfer and mass transfer concepts to describe the SRB biocorrosion process. The model also includes a mechanism to describe APB attack based on the local acidic pH at a pit bottom. A pitting prediction software package has been created based on the mechanisms. It predicts long-term pitting rates and worst-case scenarios after calibration using SRB short-term pit depth data. Various parameters can be investigated through computer simulation. PMID:27071053

  6. Contributions of Acid-Catalysed Processes to Secondary Organic Aerosol Mass - A Modelling pproach

    NASA Astrophysics Data System (ADS)

    Ervens, B.; Feingold, G.; Kreidenweis, S. M.

    2005-12-01

    A significant fraction of secondary organic aerosol (SOA) mass is formed by chemical and/or physical processes. However, the amount of organic material found in ambient organic aerosols cannot be explained with current models. Recently, several laboratory studies have been published which suggest that also acid-catalyzed processes that occur either in particles or at their surfaces (heterogeneous) might contribute significantly to mass formation. However, to date there is no general conclusion about the efficiency of such processes due to the great diversity of species and experimental conditions. We present a compilation of literature data (thermodynamic and kinetic) of these processes. The aerosol yields of (i) additional species which are thought previously not contribute to SOA formation (e.g. isoprene, aliphatic aldehydes) and (ii) species which form apparently higher SOA masses on acidic seed aerosols are reported and compared to input data of previous SOA models. Available kinetic data clearly exclude aldol condensation as a significant process for SOA formation on a time scale of typical aerosol life times. Using aerosol size distributions and gas phase concentrations measured during NEAQS2002 as model input data, we show that (even under assumption of equilibrium conditions) these additional processes only contribute a minor fraction to the organic aerosol mass.

  7. Joint Feedback Analysis Modeling of Nonesterified Fatty Acids in Obese Zucker Rats and Normal Sprague–Dawley Rats after Different Routes of Administration of Nicotinic Acid

    PubMed Central

    Tapani, Sofia; Almquist, Joachim; Leander, Jacob; Ahlström, Christine; Peletier, Lambertus A; Jirstrand, Mats; Gabrielsson, Johan

    2014-01-01

    Data were pooled from several studies on nicotinic acid (NiAc) intervention of fatty acid turnover in normal Sprague–Dawley and obese Zucker rats in order to perform a joint PKPD of data from more than 100 normal Sprague–Dawley and obese Zucker rats, exposed to several administration routes and rates. To describe the difference in pharmacodynamic parameters between obese and normal rats, we modified a previously published nonlinear mixed effects model describing tolerance and oscillatory rebound effects of NiAc on nonesterified fatty acids plasma concentrations. An important conclusion is that planning of experiments and dose scheduling cannot rely on pilot studies on normal animals alone. The obese rats have a less-pronounced concentration–response relationship and need higher doses to exhibit desired response. The relative level of fatty acid rebound after cessation of NiAc administration was also quantified in the two rat populations. Building joint normal-disease models with scaling parameter(s) to characterize the “degree of disease” can be a useful tool when designing informative experiments on diseased animals, particularly in the preclinical screen. Data were analyzed using nonlinear mixed effects modeling, for the optimization, we used an improved method for calculating the gradient than the usually adopted finite difference approximation. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association J Pharm Sci 103:2571–2584, 2014 PMID:24986056

  8. Field-scale modeling of acidity production and remediation efficiency during in situ reductive dechlorination

    NASA Astrophysics Data System (ADS)

    Brovelli, A.; Robinson, C. E.; Barry, D. A.; Gerhard, J.

    2009-12-01

    Enhanced reductive dechlorination is a viable technology for in situ remediation of chlorinated solvent DNAPL source areas. Although in recent years increased understanding of this technology has led to more rapid dechlorination rates, complete dechlorination can be hindered by unfavorable conditions. Hydrochloric acid produced from dechlorination and organic acids generated from electron donor fermentation can lead to significant groundwater acidification. Adverse pH conditions can inhibit the activity of dehalogenating microorganisms and thus slow or stall the remediation process. The extent of acidification likely to occur at a contaminated site depends on a number of factors including (1) the extent of dechlorination, (2) the pH-sensitivity of dechlorinating bacteria, and (3) the geochemical composition of the soil and water, in particular the soil’s natural buffering capacity. The substantial mass of solvents available for dechlorination when treating DNAPL source zones means that these applications are particularly susceptible to acidification. In this study a reactive transport biogeochemical model was developed to investigate the chemical and physical parameters that control the build-up of acidity and subsequent remediation efficiency. The model accounts for the site water chemistry, mineral precipitation and dissolution kinetics, electron donor fermentation, gas phase formation, competing electron-accepting processes (e.g., sulfate and iron reduction) and the sensitivity of microbial processes to pH. Confidence in the model was achieved by simulating a well-documented field study, for which the 2-D field scale model was able to reproduce long-term variations of pH, and the concurrent build up of reaction products. Sensitivity analyses indicated the groundwater flow velocity is able to reduce acidity build-up when the rate of advection is comparable or larger than the rate of dechlorination. The extent of pH change is highly dependent on the presence of

  9. A novel chaotic based image encryption using a hybrid model of deoxyribonucleic acid and cellular automata

    NASA Astrophysics Data System (ADS)

    Enayatifar, Rasul; Sadaei, Hossein Javedani; Abdullah, Abdul Hanan; Lee, Malrey; Isnin, Ismail Fauzi

    2015-08-01

    Currently, there are many studies have conducted on developing security of the digital image in order to protect such data while they are sending on the internet. This work aims to propose a new approach based on a hybrid model of the Tinkerbell chaotic map, deoxyribonucleic acid (DNA) and cellular automata (CA). DNA rules, DNA sequence XOR operator and CA rules are used simultaneously to encrypt the plain-image pixels. To determine rule number in DNA sequence and also CA, a 2-dimension Tinkerbell chaotic map is employed. Experimental results and computer simulations, both confirm that the proposed scheme not only demonstrates outstanding encryption, but also resists various typical attacks.

  10. Application of the DCP model to a metastable racemate of mandelic acid

    NASA Astrophysics Data System (ADS)

    Pauchet, M.; Coquerel, G.

    2004-12-01

    Mandelic acid is a chiral molecule often used as a resolving agent in the separation of enantiomers. To date, three different crystalline structures have been characterized: the pure enantiomer and two polymorphs of the racemic compound. However, the metastable racemic and the pure enantiomeric crystal structures share analogies. Because of these similarities, the DCP model has been applied to rebuild the metastable racemic compound by recombining a periodic fragment extracted from the crystal structure of the enantiomer. As computations reveal another very similar crystal lattice of the racemic compound, possible disorder and/or twining and/or polytypism are surmised.

  11. Investigating the inclusion properties of aromatic amino acids complexing beta-cyclodextrins in model peptides.

    PubMed

    Caso, Jolanda Valentina; Russo, Luigi; Palmieri, Maddalena; Malgieri, Gaetano; Galdiero, Stefania; Falanga, Annarita; Isernia, Carla; Iacovino, Rosa

    2015-10-01

    Cyclodextrins are commonly used as complexing agents in biological, pharmaceutical, and industrial applications since they have an effect on protein thermal and proteolytic stability, refolding yields, solubility, and taste masking. β-cyclodextrins (β-CD), because of their cavity size are a perfectly suited complexing agent for many common guest moieties. In the case of peptide-cyclodextrin and protein-cyclodextrin host-guest complexes the aromatic amino acids are reported to be the principal responsible of the interaction. For these reasons, we have investigated the inclusion properties of nine designed tripeptides, obtained permuting the position of two L-alanines (Ala, A) with that of one L-tryptophan (Trp, W), L-phenylalanine (Phe, F), or L-tyrosine (Tyr, Y), respectively. Interestingly, the position of the aromatic side-chain in the sequence appears to modulate the β-CD:peptide binding constants, determined via UV-Vis and NMR spectroscopy, which in turn assumes values higher than those reported for the single amino acid. The tripeptides containing a tyrosine showed the highest binding constants, with the central position in the Ac-AYA-NH2 peptide becoming the most favorite for the interaction. A combined NMR and Molecular Docking approach permitted to build detailed complex models, highlighting the stabilizing interactions of the neighboring amino acids backbone atoms with the upper rim of the β-CD. PMID:25985927

  12. Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study

    SciTech Connect

    Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos

    2014-12-05

    We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.

  13. The effects of hyaluronic acid incorporated as a wetting agent on lysozyme denaturation in model contact lens materials.

    PubMed

    Weeks, Andrea; Boone, Adrienne; Luensmann, Doerte; Jones, Lyndon; Sheardown, Heather

    2013-09-01

    Conventional and silicone hydrogels as models for contact lenses were prepared to determine the effect of the presence of hyaluronic acid on lysozyme sorption and denaturation. Hyaluronic acid was loaded into poly(2-hydroxyethyl methacrylate) and poly(2-hydroxyethyl methacrylate)/TRIS--methacryloxypropyltris (trimethylsiloxy silane) hydrogels, which served as models for conventional and silicone hydrogel contact lens materials. The hyaluronic acid was cross-linked using 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide in the presence of dendrimers. Active lysozyme was quantified using a Micrococcus lysodeikticus assay while total lysozyme was determined using 125-I radiolabeled protein. To examine the location of hyaluronic acid in the gels, 6-aminofluorescein labeled hyaluronic acid was incorporated into the gels using 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide chemistry and the gels were examined using confocal laser scanning microscopy. Hyaluronic acid incorporation significantly reduced lysozyme sorption in poly(2-hydroxyethyl methacrylate) (p < 0.00001) and poly(2-hydroxyethyl methacrylate)/TRIS--methacryloxypropyltris (trimethylsiloxy silane) (p < 0.001) hydrogels, with the modified materials sorbing only 20% and 16% that of the control, respectively. More importantly, hyaluronic acid also decreased lysozyme denaturation in poly(2-hydroxyethyl methacrylate) (p < 0.005) and poly(2-hydroxyethyl methacrylate)/TRIS--methacryloxypropyltris (trimethylsiloxy silane) (p < 0.02) hydrogels. The confocal laser scanning microscopy results showed that the hyaluronic acid distribution was dependent on both the material type and the molecular weight of hyaluronic acid. This study demonstrates that hyaluronic acid incorporated as a wetting agent has the potential to reduce lysozyme sorption and denaturation in contact lens applications. The distribution of hyaluronic acid within hydrogels appears to affect denaturation, with more surface mobile, lower

  14. NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids.

    PubMed

    Tomaselli, Simona; Ragona, Laura; Zetta, Lucia; Assfalg, Michael; Ferranti, Pasquale; Longhi, Renato; Bonvin, Alexandre M J J; Molinari, Henriette

    2007-10-01

    Chicken liver bile acid binding protein (cL-BABP) is involved in bile acid transport in the liver cytosol. A detailed study of the mechanism of binding and selectivity of bile acids binding proteins towards the physiological pool of bile salts is a key issue for the complete understanding of the role of these proteins and their involvement in cholesterol homeostasis. In the present study, we modeled the ternary complex of cL-BABP with two molecules of bile salts using the data driven docking program HADDOCK on the basis of NMR and mass spectrometry data. Docking resulted in good 3D models, satisfying the majority of experimental restraints. The docking procedure represents a necessary step to help in the structure determination and in functional analysis of such systems, in view of the high complexity of the 3D structure determination of a ternary complex with two identical ligands. HADDOCK models show that residues involved in binding are mainly located in the C-terminal end of the protein, with two loops, CD and EF, playing a major role in ligand binding. A spine, comprising polarresidues pointing toward the protein interior and involved in motion communication, has a prominent role in ligand interaction. The modeling approach has been complemented with NMR interaction and competition studies of cL-BABP with chenodeoxycholic and cholic acids. A higher affinity for chenodeoxycholic acid was observed and a Kd upper limit estimate was obtained. The binding is highly cooperative and no site selectivity was detected for the different bile salts, thus indicating that site selectivity and cooperativity are not correlated. Differences in physiological pathways and bile salt pools in different species is discussed in light of the binding results thus enlarging the body of knowledge of BABPs biological functions. PMID:17607743

  15. The Effects of Hempseed Meal Intake and Linoleic Acid on Drosophila Models of Neurodegenerative Diseases and Hypercholesterolemia

    PubMed Central

    Lee, Min Jung; Park, Seung Hwan; Han, Ju Hua; Hong, Yoon Ki; Hwang, Soojin; Lee, Soojin; Kim, Darae; Han, Seung Yeop; Kim, Eun Soo; Cho, Kyoung Sang

    2011-01-01

    Hempseed is rich in polyunsaturated fatty acids (PUFAs), which have potential as therapeutic compounds for the treatment of neurodegenerative and cardiovascular dis-ease. However, the effect of hempseed meal (HSM) intake on the animal models of these diseases has yet to be elucidated. In this study, we assessed the effects of the intake of HSM and PUFAs on oxidative stress, cytotoxicity and neurological phenotypes, and cholesterol uptake, using Drosophila models. HSM intake was shown to reduce H2O2 toxicity markedly, indicating that HSM exerts a profound antioxidant effect. Meanwhile, intake of HSM, as well as linoleic or linolenic acids (major PUFA components of HSM) was shown to ameliorate Aβ42-induced eye degeneration, thus suggesting that these compounds exert a protective effect against Aβ42 cytotoxicity. On the contrary, locomotion and longevity in the Parkinson’s disease model andeye degeneration in the Huntington’s disease model were unaffected by HSM feeding. Additionally, intake of HSM or linoleic acid was shown to reduce cholesterol uptake significantly. Moreover, linoleic acid intake has been shown to delay pupariation, and cholesterol feeding rescued the linoleic acid-induced larval growth delay, thereby indicating that linoleic acid acts antagonistically with cholesterol during larval growth. In conclusion, our results indicate that HSM and linoleic acid exert inhibitory effects on both Aβ42 cytotoxicity and cholesterol uptake, and are potential candidates for the treatment of Alzheimer’s disease and cardiovasculardisease. PMID:21331775

  16. Binding of small basic peptides to membranes containing acidic lipids: theoretical models and experimental results.

    PubMed Central

    Ben-Tal, N; Honig, B; Peitzsch, R M; Denisov, G; McLaughlin, S

    1996-01-01

    We measured directly the binding of Lys3, Lys5, and Lys7 to vesicles containing acidic phospholipids. When the vesicles contain 33% acidic lipids and the aqueous solution contains 100 mM monovalent salt, the standard Gibbs free energy for the binding of these peptides is 3, 5, and 7 kcal/mol, respectively. The binding energies decrease as the mol% of acidic lipids in the membrane decreases and/or as the salt concentration increases. Several lines of evidence suggest that these hydrophilic peptides do not penetrate the polar headgroup region of the membrane and that the binding is mainly due to electrostatic interactions. To calculate the binding energies from classical electrostatics, we applied the nonlinear Poisson-Boltzmann equation to atomic models of the phospholipid bilayers and the basic peptides in aqueous solution. The electrostatic free energy of interaction, which arises from both a long-range coulombic attraction between the positively charged peptide and the negatively charged lipid bilayer, and a short-range Born or image charge repulsion, is a minimum when approximately 2.5 A (i.e., one layer of water) exists between the van der Waals surfaces of the peptide and the lipid bilayer. The calculated molar association constants, K, agree well with the measured values: K is typically about 10-fold smaller than the experimental value (i.e., a difference of about 1.5 kcal/mol in the free energy of binding). The predicted dependence of K (or the binding free energies) on the ionic strength of the solution, the mol% of acidic lipids in the membrane, and the number of basic residues in the peptide agree very well with the experimental measurements. These calculations are relevant to the membrane binding of a number of important proteins that contain clusters of basic residues. Images FIGURE 2 FIGURE 3 PMID:8842196

  17. Conformational characterization of the 1-aminocyclobutane-1-carboxylic acid residue in model peptides.

    PubMed

    Gatos, M; Formaggio, F; Crisma, M; Toniolo, C; Bonora, G M; Benedetti, Z; Di Blasio, B; Iacovino, R; Santini, A; Saviano, M; Kamphuis, J

    1997-01-01

    A series of N- and C-protected, monodispersed homo-oligopeptides (to the dodecamer level) from the small-ring alicyclic C alpha, alpha-dialkylated glycine 1-aminocyclobutane-1-carboxylic acid (Ac4c) and two Ala/Ac4c tripeptides were synthesized by solution methods and fully characterized. The conformational preferences of all the model peptides were determined in deuterochloroform solution by FT-IR absorption and 1H-NMR. The molecular structures of the amino acid derivatives Z-Ac4c-OH and Z2-Ac4c-OH, the tripeptides Z-(Ac4c)3-OtBu, Z-Ac4c-(L-Ala)2-OMe and Z-L-Ala-Ac4c-L-Ala-OMe, and the tetrapeptide Z-(Ac4c)4-OtBu were determined in the crystal state by X-ray diffraction. The average geometry of the cyclobutyl moiety of the Ac4c residue was assessed and the tau(N-C alpha-C') bond angle was found to be significantly expanded from the regular tetrahedral value. The conformational data are strongly in favour of the conclusion that the Ac4c residue is an effective beta-turn and helix former. A comparison with the structural propensities of alpha-aminoisobutyric acid, the prototype of C alpha, alpha-dialkylated glycines, and the other extensively investigated members of the family of 1-aminocycloalkane-1-carboxylic acids (Acnc, with n = 3, 5-8) is made and the implications for the use of the Ac4c residue in conformationally constrained peptide analogues are briefly examined. PMID:9230476

  18. Decreased exposure of simvastatin and simvastatin acid in a rat model of type 2 diabetes

    PubMed Central

    Xu, Dan; Li, Feng; Zhang, Mian; Zhang, Ji; Liu, Can; Hu, Meng-yue; Zhong, Ze-yu; Jia, Ling-ling; Wang, Da-wei; Wu, Jie; Liu, Li; Liu, Xiao-dong

    2014-01-01

    Aim: Simvastatin is frequently administered to diabetic patients with hypercholesterolemia. The aim of the study was to investigate the pharmacokinetics of simvastatin and its hydrolysate simvastatin acid in a rat model of type 2 diabetes. Methods: Diabetes was induced in 4-week-old rats by a treatment of high-fat diet combined with streptozotocin. After the rats received a single dose of simvastatin (20 mg/kg, po, or 2 mg/kg, iv), the plasma concentrations of simvastatin and simvastatin acid were determined. Simvastatin metabolism and cytochrome P4503A (Cyp3a) activity were assessed in hepatic microsomes, and its uptake was studied in freshly isolated hepatocytes. The expression of Cyp3a1, organic anion transporting polypeptide 2 (Oatp2), multidrug resistance-associated protein 2 (Mrp2) and breast cancer resistance protein (Bcrp) in livers was measured using qRT-PCR. Results: After oral or intravenous administration, the plasma concentrations and areas under concentrations of simvastatin and simvastatin acid were markedly decreased in diabetic rats. Both simvastatin metabolism and Cyp3a activity were markedly increased in hepatocytes of diabetic rats, accompanied by increased expression of hepatic Cyp3a1 mRNA. Furthermore, the uptake of simvastatin by hepatocytes of diabetic rats was markedly increased, which was associated with increased expression of the influx transporter Oatp2, and decreased expression of the efflux transporters Mrp2 and Bcrp. Conclusion: Diabetes enhances the metabolism of simvastatin and simvastatin acid in rats via up-regulating hepatic Cyp3a activity and expression and increasing hepatic uptake. PMID:25152023

  19. Description of a model to optimise the feeding of amino acids to growing pullets.

    PubMed

    Bonato, M A; Sakomura, N K; Gous, R M; Silva, E P; Soares, L; Peruzzi, N J

    2016-01-01

    1. A nutrition model is described that may be used to optimise the amino acid nutrition of laying-type pullets prior to the onset of lay. It is not a method of optimising lifetime laying performance. 2. The potential growth and composition of the body, feathers, ovary and oviduct are described from hatching to the age at which sexual maturity is attained, from which the daily amino acid and energy requirements for the average individual in the population can be calculated. 3. There are two parts to the approach used, the first being a description of the model itself and the second being a description of how the required information was gathered. A number of assumptions made in developing the model are discussed. 4. The rates of maturing of the body, feather-free body and body protein of the DeKalb pullets used were shown to be constant at 0.017/d and those of feathers at 0.02/d. These are considerably slower than those of the oviduct and ovary (0.139 and 0.084/d respectively). The ovary attained a higher mature weight (78.4 vs. 58.7 g) than the oviduct. 5. The age at which the growth of the reproductive organs is initiated in the model is defined by the user. The daily amount of threonine required to meet the requirements for maintenance and potential growth of the developing tissues and organs is calculated for each day of the growing period from hatching to the age at which the first egg is laid. A method of calculating the required daily concentration of threonine in the feed is described, from which a feeding programme may be derived. 6. For the model to produce an optimum economic feeding programme for a population of laying-type pullets, more information than is available from this study is required. These issues are discussed in the paper. PMID:26927476

  20. The Competing Effects of Hyaluronic and Methacrylic Acid in Model Contact Lenses.

    PubMed

    Weeks, Andrea; Subbaraman, Lakshman N; Jones, Lyndon; Sheardown, Heather

    2012-01-01

    The aim of this study was to determine the influence of hyaluronic acid (HA) on lysozyme sorption in model contact lenses containing varying amounts of methacrylic acid (MAA). One model conventional hydrogel (poly(2-hydroxyethyl methacrylate) (pHEMA)) and two model silicone hydrogels (pHEMA, methacryloxypropyltris(trimethylsiloxy)silane (pHEMA TRIS) and N,N-dimethylacrylamide, TRIS (DMAA TRIS)) lens materials were prepared with and without MAA at two different concentrations (1.7 and 5%). HA, along with dendrimers, was loaded into these model contact lens materials and then cross-linked with 1-ethyl-3-(3-dimethylamino propyl)-carbodiimide (EDC). Equilibrium water content (EWC), advancing water contact angle and lysozyme sorption on these lens materials were investigated. In the HA-containing materials, the presence (P < 0.05) and amount (P < 0.05) of MAA increased the EWC of the materials. For most materials, addition of MAA reduced the advancing contact angles (P < 0.05) and for all the materials, the addition of HA further improved hydrophilicity (P < 0.05). For the non-HA containing hydrogels, the presence (P < 0.05) and amount (P < 0.05) of MAA increased lysozyme sorption. The presence of HA decreased lysozyme sorption for all materials (P < 0.05). MAA appears to work synergistically with HA to increase the EWC in addition to improving the hydrophilicity of model pHEMA-based and silicone hydrogel contact lens materials. Hydrogel materials that contain HA have tremendous potential as hydrophilic, protein-resistant contact lens materials. PMID:21477462

  1. Modeling investigation of membrane biofouling phenomena by considering the adsorption of protein, polysaccharide and humic acid.

    PubMed

    Demneh, Seyedeh Marzieh Ghasemi; Nasernejad, Bahram; Modarres, Hamid

    2011-11-01

    The importance of solute adsorption in the biofouling membrane has been clearly verified for the performance of membrane bioreactor (MBR). In order to quantify the mechanism of static adsorption in biofouling during of MBR process, we characterize membrane biofouling caused by model solutions containing a protein (bovine serum albumin, BSA), a humic substance (humic acid, HA) and a polysaccharide (alginic acid, Alg) on commercial hydrophilic polyethersulfone (PES) membrane. For static adsorption experiments, membranes were immersed in well-defined model solutions in three temperatures (298, 308 and 318 K) to obtain equilibrium data. To determine the characteristic parameters for this process, 7 isotherm models were applied to the experimental data. Three error analysis methods; the coefficient of nonlinear regression (R(2)), the sum of the squared errors (SSE) and standard deviation of residuals (S(yx)), were used to evaluate the data and determine the best fit isotherm for each model solutions. The error values demonstrated that the Sips isotherm model provided the best fit to the experimental data. AFM images were used for determination of changes in membrane surface after adsorption. These images confirmed the results obtained from adsorption isotherm study. Thermodynamic parameters such as standard free energy (Δ(r)G(θ)), enthalpy (Δ(r)H(θ)) and entropy (Δ(r)S(θ)) changes were determined; these adsorption processes were found to be feasible and endothermic but not spontaneous. The distribution of the substances adsorbed on PES surface were more chaotic than that in the aqueous solutions. Parameters obtained in this study can be used to determine the "fouling potential" of a given feed stream and a membrane. PMID:21798726

  2. Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.

    PubMed

    Huang, Ming; Giese, Timothy J; York, Darrin M

    2015-07-01

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical (QM)/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic differential overlap and self-consistent density-functional tight-binding semiempirical models are evaluated against high-level QM benchmark calculations for seven biologically important datasets. The datasets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling "modified divide-and-conquer" model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles for the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio substitutions often used experimentally as mechanistic

  3. Nucleic acid reactivity : challenges for next-generation semiempirical quantum models

    PubMed Central

    Huang, Ming; Giese, Timothy J.; York, Darrin M.

    2016-01-01

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity in order to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic diffierential overlap (NDDO) and self-consistent density-functional tight-binding (SCC-DFTB) semiempirical models are evaluated against high-level quantum mechanical benchmark calculations for seven biologically important data sets. The data sets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling “modified divide-and-conquer” model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles within the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio

  4. Transfer of Antibiotic Resistance Marker Genes between Lactic Acid Bacteria in Model Rumen and Plant Environments▿

    PubMed Central

    Toomey, Niamh; Monaghan, Áine; Fanning, Séamus; Bolton, Declan

    2009-01-01

    Three wild-type dairy isolates of lactic acid bacteria (LAB) and one Lactococcus lactis control strain were analyzed for their ability to transfer antibiotic resistance determinants (plasmid or transposon located) to two LAB recipients using both in vitro methods and in vivo models. In vitro transfer experiments were carried out with the donors and recipients using the filter mating method. In vivo mating examined transfer in two natural environments, a rumen model and an alfalfa sprout model. All transconjugants were confirmed by Etest, PCR, pulsed-field gel electrophoresis, and Southern blotting. The in vitro filter mating method demonstrated high transfer frequencies between all LAB pairs, ranging from 1.8 × 10−5 to 2.2 × 10−2 transconjugants per recipient. Transconjugants were detected in the rumen model for all mating pairs tested; however, the frequencies of transfer were low and inconsistent over 48 h (ranging from 1.0 × 10−9 to 8.0 × 10−6 transconjugants per recipient). The plant model provided an environment that appeared to promote comparatively higher transfer frequencies between all LAB pairs tested over the 9-day period (transfer frequencies ranged from 4.7 × 10−4 to 3.9 × 10−1 transconjugants per recipient). In our test models, dairy cultures of LAB can act as a source of mobile genetic elements encoding antibiotic resistance that can spread to other LAB. This observation could have food safety and public health implications. PMID:19270126

  5. Multicomponent reactive transport modeling of acid neutralization reactions in mine tailings

    NASA Astrophysics Data System (ADS)

    Jurjovec, Jasna; Blowes, David W.; Ptacek, Carol J.; Mayer, K. Ulrich

    2004-11-01

    Multicomponent reactive transport modeling was conducted to analyze and quantify the acid neutralization reactions observed in a column experiment. Experimental results and the experimental procedures have been previously published. The pore water geochemistry was described by dissolution and precipitation reactions involving primary and secondary mineral phases. The initial amounts of the primary phases ankerite-dolomite, siderite, chlorite, and gypsum were constrained by mineralogical analyses of the tailings sample used in the experiment. Secondary gibbsite was incorporated into the model to adequately explain the changes in pH and concentration changes of Al in the column effluent water. The results of the reactive transport modeling show that the pH of the column effluent water can be explained by dissolution reactions of ankerite-dolomite, siderite, chlorite, and secondary gibbsite. The modeling results also show that changes in Eh can be explained by dissolution of ferrihydrite during the experiment. In addition, the modeling results show that the kinetically limited dissolution of chlorite contributes the largest mass of dissolved Mg and Fe (II) in the effluent water, followed by ankerite-dolomite, which contributes substantially less. In summary, reactive transport modeling based on detailed geochemical and mineralogical data was successful to quantitatively describe the changes in pH and major ions in the column effluent.

  6. Fuzzy modelling for the state-of-charge estimation of lead-acid batteries

    NASA Astrophysics Data System (ADS)

    Burgos, Claudio; Sáez, Doris; Orchard, Marcos E.; Cárdenas, Roberto

    2015-01-01

    This paper introduces a novel fuzzy model based structure for the characterisation of discharge processes in lead-acid batteries. This structure is based on a fuzzy model that characterises the relationship between the battery open-circuit voltage (Voc), the state of charge (SoC), and the discharge current. The model is identified and validated using experimental data that is obtained from an experimental system designed to test battery banks with several charge/discharge profiles. For model identification purposes, two standard experimental tests are implemented; one of these tests is used to identify the Voc-SoC curve, while the other helps to identify additional parameters of the model. The estimation of SoC is performed using an Extended Kalman Filter (EKF) with a state transition equation that is based on the proposed fuzzy model. Performance of the proposed estimation framework is compared with other parametric approaches that are inspired on electrical equivalents; e.g., Thevenin, Plett, and Copetti.

  7. Modelling and understanding the competitive adsorption of microcystins and tannic acid.

    PubMed

    Campinas, Margarida; Viegas, Rui M C; Rosa, Maria João

    2013-10-01

    A predictive model integrating adsorption kinetics and competitive isotherm models (Homogeneous Surface Diffusion Model, Freundlich-type and Fritz & Schlünder isotherms) was developed to describe and understand the competing mechanism(s) and the ionic strength (IS) role on microcystins (MC) and tannic acid (TA) competitive adsorption. The developed model showed good agreement with the experimental data obtained from batch adsorption tests and isotherms conducted with MC extracts and TA model solutions (single-solute and multicomponent, IS presence and absence) using a mesoporous powdered activated carbon (PAC). Results confirm that similar size molecules such as MC and TA are strong competitors and tannin-rich waters may severely affect MC residuals in the treated water. Unlike usually considered, both direct site and pore blockage mechanisms seem relevant. Competition effects appear to be more dependent on the competitor/contaminant molar ratio than on the initial concentrations. The IS affects the extent and the mechanisms of MC-TA competitive adsorption, reducing PAC dose for safe control of MC residuals. The developed model, including a Ds analysis, is an important tool to understand the competitive adsorption of similar size adsorbates. PMID:23880216

  8. A weakly acidic solution containing deoxycholic acid induces esophageal epithelial apoptosis and impairs integrity in an in vivo perfusion rabbit model.

    PubMed

    Pardon, Nicolas A; Vicario, Maria; Vanheel, Hanne; Vanuytsel, Tim; Ceulemans, Laurens J; Vieth, Michael; Jimenez, Marcel; Tack, Jan; Farré, Ricard

    2016-04-01

    Impaired esophageal mucosal integrity may be an important contributor in the pathophysiology of gastroesophageal reflux disease (GERD). Nevertheless, the effect of potentially harmful agents on epithelial integrity is mainly evaluated in vitro for a short period of time and the po