Coarse-graining, Electrostatics and pH effects in phospholipid systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Vangaveti, Sweta

2010-03-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge (``chemical binding''). It is shown that the ``chemical'' model can be appropriately described by an underlying ``physical'' model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The model is applied to the charged phospholipids phosphatidylserine, Phosphatidc acid and Phosphoinositides and implications for different biological processes are discussed.

Directed self-assembly of block copolymer films on atomically-thin graphene chemical patterns

DOE PAGES

Chang, Tzu-Hsuan; Xiong, Shisheng; Jacobberger, Robert M.; ...

2016-08-16

Directed self-assembly of block copolymers is a scalable method to fabricate well-ordered patterns over the wafer scale with feature sizes below the resolution of conventional lithography. Typically, lithographically-defined prepatterns with varying chemical contrast are used to rationally guide the assembly of block copolymers. The directed self-assembly to obtain accurate registration and alignment is largely influenced by the assembly kinetics. Furthermore, a considerably broad processing window is favored for industrial manufacturing. Using an atomically-thin layer of graphene on germanium, after two simple processing steps, we create a novel chemical pattern to direct the assembly of polystyreneblock-poly(methyl methacrylate). Faster assembly kinetics aremore » observed on graphene/germanium chemical patterns than on conventional chemical patterns based on polymer mats and brushes. This new chemical pattern allows for assembly on a wide range of guiding periods and along designed 90° bending structures. We also achieve density multiplication by a factor of 10, greatly enhancing the pattern resolution. Lastly, the rapid assembly kinetics, minimal topography, and broad processing window demonstrate the advantages of inorganic chemical patterns composed of hard surfaces.« less

Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids

DOE PAGES

Salzman, Sivan; Romanofsky, Henry J.; Giannechini, Lucca J.; ...

2016-02-19

In this study, we describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS).We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6MR fluids, variations were found inmore » the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.« less

Spatial Control of Condensation using Chemical Micropatterns

NASA Astrophysics Data System (ADS)

Murphy, Kevin; Hansen, Ryan; Nath, Saurabh; Retterer, Scott; Collier, Patrick; Boreyko, Jonathan; Nature-Inspired Fluids; Interfaces Team; CenterNanophase Materials Sciences Team

2015-11-01

Surfaces exhibiting wettability patterns can spatially control the nucleation of condensation to enable enhanced fog harvesting and phase-change heat transfer. To date, studies of patterned condensation have utilized a combination of chemical and topographical features, making it difficult to isolate the effects of intrinsic wettability versus surface roughness on spatially controlling the condensate. Here, we fabricate chemical micropatterns consisting of hydrophilic silicon oxide and a smooth hydrophobic silane monolayer to isolate the effects of changes in intrinsic wettability on the spatial control of condensation. Complete spatial control, defined as every nucleation and growth event occurring exclusively on the hydrophilic features, was observed even for supercooled droplets at high water vapor supersaturation. However, this complete spatial control was found to break down beyond a critical spacing that depended upon the extent of supersaturation. The average diameter of condensate was found to be smaller for the chemically micropatterned surfaces compared to a uniformly hydrophobic surface. Control of inter-droplet spacing between supercooled condensate through chemical patterning can be employed to minimize the growth of inter-droplet frost on cold surfaces.

The enduring value of Gánti's chemoton model and life criteria: Heuristic pursuit of exact theoretical biology.

PubMed

Griesemer, James

2015-09-21

Gánti's chemoton model of the minimal chemical organization of living systems and life criteria for the living state and a living world are characterized. It is argued that these are better interpreted as part of a heuristic pursuit of an exact theoretical biology than as a "definition of life." Several problems with efforts to define life are discussed. Clarifying the proper use of Gánti's ideas to serve constructive engineering idealizations helps to show their enduring value. Copyright © 2015 Elsevier Ltd. All rights reserved.

Chiral pesticides: Identification, description, and environmental implications

USGS Publications Warehouse

Ulrich, Elin M.; Morrison, Candice N.; Goldsmith, Michael R.; Foreman, William T.

2012-01-01

Anthropogenic chemicals, including pesticides, are a major source of contamination and pollution in the environment. Pesticides have many positive uses: increased food production, decreased damage to crops and structures, reduced disease vector populations, and more. Nevertheless, pesticide exposure can pose risks to humans and the environment, so various mitigation strategies are exercised to make them safer, minimize their use, and reduce their unintended environment effects. One strategy that may help achieve these goals relies on the unique properties of chirality or molecular asymmetry. Some common terms related to chirality are defined in Table 1.

Super-Chelators for Advanced Protein Labeling in Living Cells.

PubMed

Gatterdam, Karl; Joest, Eike F; Dietz, Marina S; Heilemann, Mike; Tampé, Robert

2018-05-14

Live-cell labeling, super-resolution microscopy, single-molecule applications, protein localization, or chemically induced assembly are emerging approaches, which require specific and very small interaction pairs. The minimal disturbance of protein function is essential to derive unbiased insights into cellular processes. Herein, we define a new class of hexavalent N-nitrilotriacetic acid (hexaNTA) chelators, displaying the highest affinity and stability of all NTA-based small interaction pairs described so far. Coupled to bright organic fluorophores with fine-tuned photophysical properties, the super-chelator probes were delivered into human cells by chemically gated nanopores. These super-chelators permit kinetic profiling, multiplexed labeling of His 6 - and His 12 -tagged proteins as well as single-molecule-based super-resolution imaging. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical composition and antifungal activity of the essential oils of Lavandula pedunculata (Miller) Cav.

PubMed

Zuzarte, Monica; Gonçalves, Maria J; Cavaleiro, Carlos; Dinis, Augusto M; Canhoto, Jorge M; Salgueiro, Lígia R

2009-08-01

The chemical composition and antifungal activity of the essential oils of Lavandula pedunculata (Miller) Cav., harvested in North and Central Portugal, were investigated. The essential oils were isolated by hydrodistillation and analyzed by GC and GC/MS. The minimal-inhibitory concentration (MIC) and the minimal-lethal concentration (MLC) of the essential oils and of their major constituents were used to evaluate the antifungal activity against different strains of fungi involved in candidosis, dematophytosis, and aspergillosis. The oils were characterized by a high percentage of oxygenated monoterpenes, the main compounds being 1,8-cineole (2.4-55.5%), fenchone (1.3-59.7%), and camphor (3.6-48.0%). Statistical analysis differentiated the essential oils into two main types, one characterized by the predominance of fenchone and the other one by the predominance of 1,8-cineole. Within the 1,8-cineole chemotype, two subgroups were well-defined taking into account the percentages of camphor. A significant antifungal activity of the oils was found against dermatophyte strains. The essential oil with the highest content of camphor was the most active with MIC and MLC values ranging from 0.32-0.64 microl/ml.

Electrostatic correlations at the Stern layer: Physics or chemistry?

NASA Astrophysics Data System (ADS)

Travesset, A.; Vangaveti, S.

2009-11-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge ("chemical binding"). It is shown that the "chemical" model can be appropriately described by an underlying "physical" model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The charged phospholipid phosphatidylserine is analyzed as a concrete example with good agreement with experimental results. We conclude with a detailed discussion on the limitations of chemical or physical models for describing the rich phenomenology of charged interfaces in aqueous media and its relevance to different systems with a particular emphasis on phospholipids.

Sets of spectral lines for spectrographic thermometry and manometry in d.c. arcs of geologic materials

USGS Publications Warehouse

Golightly, D.W.; Dorrzapf, A.F.; Thomas, C.P.

1977-01-01

Sets of 5 Fe(I) lines and 3 Ti(I)Ti(II) line pairs have been characterized for precise spectrographic thermometry and manometry, respectively, in d.c. arcs of geologic materials. The recommended lines are free of spectral interferences, exhibit minimal self absorption within defined concentration intervals, and are useful for chemically-unaltered silicate rocks, arced in an argon-oxygen stream. The functional character of these lines in thermometry and manometry of d.c. arcs for evaluations of electrical parameter effects, for temporal studies, and for matrix-effect investigations on real samples is illustrated. ?? 1977.

Optimization of vehicle weight for Mars excursion missions

NASA Technical Reports Server (NTRS)

Ferebee, Melvin J., Jr.

1991-01-01

The excursion class mission to Mars is defined as a mission with one year durations coupled with a stay time of up to 30 days. The fuel budget for such a mission is investigated. The overall figure of merit in such an assessment is the vehicle weight ratio, the ratio between the wet vehicle weight to the dry vehicle weight. It is necessary to minimize the overall fuel budget for the mission in order to maximize the benefits that could be obtained by sending humans to Mars. Assumptions used in the analysis are: each mission will depart and terminate in low-earth-orbit (LEO) (500 km circular) and the maximum stay time at Mars is 30 days. The maximum mission duration is one year (355-375 days). The mass returned to LEO is 135,000 kg, the dropoff mass left at Mars is 168,000 kg. Three propulsive techniques for atmospheric interface are investigated: aerobraking, all-chemical propulsion, and nuclear thermal propulsion. By defining the fuel requirements, the space transfer vehicle's configuration is defined.

Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

ERIC Educational Resources Information Center

Heald, Emerson F.

1978-01-01

Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

Efficient soluble expression of disulfide bonded proteins in the cytoplasm of Escherichia coli in fed-batch fermentations on chemically defined minimal media.

PubMed

Gąciarz, Anna; Khatri, Narendar Kumar; Velez-Suberbie, M Lourdes; Saaranen, Mirva J; Uchida, Yuko; Keshavarz-Moore, Eli; Ruddock, Lloyd W

2017-06-15

The production of recombinant proteins containing disulfide bonds in Escherichia coli is challenging. In most cases the protein of interest needs to be either targeted to the oxidizing periplasm or expressed in the cytoplasm in the form of inclusion bodies, then solubilized and re-folded in vitro. Both of these approaches have limitations. Previously we showed that soluble expression of disulfide bonded proteins in the cytoplasm of E. coli is possible at shake flask scale with a system, known as CyDisCo, which is based on co-expression of a protein of interest along with a sulfhydryl oxidase and a disulfide bond isomerase. With CyDisCo it is possible to produce disulfide bonded proteins in the presence of intact reducing pathways in the cytoplasm. Here we scaled up production of four disulfide bonded proteins to stirred tank bioreactors and achieved high cell densities and protein yields in glucose fed-batch fermentations, using an E. coli strain (BW25113) with the cytoplasmic reducing pathways intact. Even without process optimization production of purified human single chain IgA 1 antibody fragment reached 139 mg/L and hen avidin 71 mg/L, while purified yields of human growth hormone 1 and interleukin 6 were around 1 g/L. Preliminary results show that human growth hormone 1 was also efficiently produced in fermentations of W3110 strain and when glucose was replaced with glycerol as the carbon source. Our results show for the first time that efficient production of high yields of soluble disulfide bonded proteins in the cytoplasm of E. coli with the reducing pathways intact is feasible to scale-up to bioreactor cultivations on chemically defined minimal media.

Optimization of the monitoring of landfill gas and leachate in closed methanogenic landfills.

PubMed

Jovanov, Dejan; Vujić, Bogdana; Vujić, Goran

2018-06-15

Monitoring of the gas and leachate parameters in a closed landfill is a long-term activity defined by national legislative worldwide. Serbian Waste Disposal Law defines the monitoring of a landfill at least 30 years after its closing, but the definition of the monitoring extent (number and type of parameters) is incomplete. In order to define and clear all the uncertainties, this research focuses on process of monitoring optimization, using the closed landfill in Zrenjanin, Serbia, as the experimental model. The aim of optimization was to find representative parameters which would define the physical, chemical and biological processes in the closed methanogenic landfill and to make this process less expensive. Research included development of the five monitoring models with different number of gas and leachate parameters and each model has been processed in open source software GeoGebra which is often used for solving optimization problems. The results of optimization process identified the most favorable monitoring model which fulfills all the defined criteria not only from the point of view of mathematical analyses, but also from the point of view of environment protection. The final outcome of this research - the minimal required parameters which should be included in the landfill monitoring are precisely defined. Copyright © 2017 Elsevier Ltd. All rights reserved.

Open-circuit respirometry: a brief historical review of the use of Douglas bags and chemical analyzers.

PubMed

Shephard, Roy J

2017-03-01

The Douglas bag technique is reviewed as one in a series of articles looking at historical insights into measurement of whole body metabolic rate. Consideration of all articles looking at Douglas bag technique and chemical gas analysis has here focused on the growing appreciation of errors in measuring expired volumes and gas composition, and subjective reactions to airflow resistance and dead space. Multiple small sources of error have been identified and appropriate remedies proposed over a century of use of the methodology. Changes in the bag lining have limited gas diffusion, laboratories conducting gas analyses have undergone validation, and WHO guidelines on airflow resistance have minimized reactive effects. One remaining difficulty is a contamination of expirate by dead space air, minimized by keeping the dead space <70 mL. Care must also be taken to ensure a steady state, and formal validation of the Douglas bag method still needs to be carried out. We may conclude that the Douglas bag method has helped to define key concepts in exercise physiology. Although now superceded in many applications, the errors in a meticulously completed measurement are sufficiently low to warrant retention of the Douglas bag as the gold standard when evaluating newer open-circuit methodology.

The General Definition of the p97/Valosin-containing Protein (VCP)-interacting Motif (VIM) Delineates a New Family of p97 Cofactors*

PubMed Central

Stapf, Christopher; Cartwright, Edward; Bycroft, Mark; Hofmann, Kay; Buchberger, Alexander

2011-01-01

Cellular functions of the essential, ubiquitin-selective AAA ATPase p97/valosin-containing protein (VCP) are controlled by regulatory cofactors determining substrate specificity and fate. Most cofactors bind p97 through a ubiquitin regulatory X (UBX) or UBX-like domain or linear sequence motifs, including the hitherto ill defined p97/VCP-interacting motif (VIM). Here, we present the new, minimal consensus sequence RX5AAX2R as a general definition of the VIM that unites a novel family of known and putative p97 cofactors, among them UBXD1 and ZNF744/ANKZF1. We demonstrate that this minimal VIM consensus sequence is necessary and sufficient for p97 binding. Using NMR chemical shift mapping, we identified several residues of the p97 N-terminal domain (N domain) that are critical for VIM binding. Importantly, we show that cellular stress resistance conferred by the yeast VIM-containing cofactor Vms1 depends on the physical interaction between its VIM and the critical N domain residues of the yeast p97 homolog, Cdc48. Thus, the VIM-N domain interaction characterized in this study is required for the physiological function of Vms1 and most likely other members of the newly defined VIM family of cofactors. PMID:21896481

Achieving Chemical Equilibrium: The Role of Imposed Conditions in the Ammonia Formation Reaction

ERIC Educational Resources Information Center

Tellinghuisen, Joel

2006-01-01

Under conditions of constant temperature T and pressure P, chemical equilibrium occurs in a closed system (fixed mass) when the Gibbs free energy G of the reaction mixture is minimized. However, when chemical reactions occur under other conditions, other thermodynamic functions are minimized or maximized. For processes at constant T and volume V,…

Chemical proteomics approaches for identifying the cellular targets of natural products

PubMed Central

Sieber, S. A.

2016-01-01

Covering: 2010 up to 2016 Deconvoluting the mode of action of natural products and drugs remains one of the biggest challenges in chemistry and biology today. Chemical proteomics is a growing area of chemical biology that seeks to design small molecule probes to understand protein function. In the context of natural products, chemical proteomics can be used to identify the protein binding partners or targets of small molecules in live cells. Here, we highlight recent examples of chemical probes based on natural products and their application for target identification. The review focuses on probes that can be covalently linked to their target proteins (either via intrinsic chemical reactivity or via the introduction of photocrosslinkers), and can be applied “in situ” – in living systems rather than cell lysates. We also focus here on strategies that employ a click reaction, the copper-catalysed azide–alkyne cycloaddition reaction (CuAAC), to allow minimal functionalisation of natural product scaffolds with an alkyne or azide tag. We also discuss ‘competitive mode’ approaches that screen for natural products that compete with a well-characterised chemical probe for binding to a particular set of protein targets. Fuelled by advances in mass spectrometry instrumentation and bioinformatics, many modern strategies are now embracing quantitative proteomics to help define the true interacting partners of probes, and we highlight the opportunities this rapidly evolving technology provides in chemical proteomics. Finally, some of the limitations and challenges of chemical proteomics approaches are discussed. PMID:27098809

Chemical proteomics approaches for identifying the cellular targets of natural products.

PubMed

Wright, M H; Sieber, S A

2016-05-04

Covering: 2010 up to 2016Deconvoluting the mode of action of natural products and drugs remains one of the biggest challenges in chemistry and biology today. Chemical proteomics is a growing area of chemical biology that seeks to design small molecule probes to understand protein function. In the context of natural products, chemical proteomics can be used to identify the protein binding partners or targets of small molecules in live cells. Here, we highlight recent examples of chemical probes based on natural products and their application for target identification. The review focuses on probes that can be covalently linked to their target proteins (either via intrinsic chemical reactivity or via the introduction of photocrosslinkers), and can be applied "in situ" - in living systems rather than cell lysates. We also focus here on strategies that employ a click reaction, the copper-catalysed azide-alkyne cycloaddition reaction (CuAAC), to allow minimal functionalisation of natural product scaffolds with an alkyne or azide tag. We also discuss 'competitive mode' approaches that screen for natural products that compete with a well-characterised chemical probe for binding to a particular set of protein targets. Fuelled by advances in mass spectrometry instrumentation and bioinformatics, many modern strategies are now embracing quantitative proteomics to help define the true interacting partners of probes, and we highlight the opportunities this rapidly evolving technology provides in chemical proteomics. Finally, some of the limitations and challenges of chemical proteomics approaches are discussed.

Production of xanthan gum from a chemically defined medium introduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weisrock, W.P.; Klein, H.S.

1983-02-22

Heteropolysaccharides produced by the action of Xanthomonas bacteria on carbohydrate media have a potential application as film forming agents, as thickeners in oil field drilling fluids and fracturing liquids and as emulsifying, stabilizing, and sizing agents. Heteropolysaccharides, particularly, xanthan gum, have a significant potential as mobility control agents in micellar polymer flooding. Xanthan gum has excellent viscosifying properties at low concentration, is resistant to shear degradation and exhibits only minimal losses in viscosity as a function of temperature, pH, and ionic strength. For these reasons, xanthan gum is an attractive alternative to synthetic polyacrylamides for enhanced oil recovery operations. 15more » claims.« less

Electron-Beam-Induced Deposition as a Technique for Analysis of Precursor Molecule Diffusion Barriers and Prefactors.

PubMed

Cullen, Jared; Lobo, Charlene J; Ford, Michael J; Toth, Milos

2015-09-30

Electron-beam-induced deposition (EBID) is a direct-write chemical vapor deposition technique in which an electron beam is used for precursor dissociation. Here we show that Arrhenius analysis of the deposition rates of nanostructures grown by EBID can be used to deduce the diffusion energies and corresponding preexponential factors of EBID precursor molecules. We explain the limitations of this approach, define growth conditions needed to minimize errors, and explain why the errors increase systematically as EBID parameters diverge from ideal growth conditions. Under suitable deposition conditions, EBID can be used as a localized technique for analysis of adsorption barriers and prefactors.

The Chameleon Effect: characterization challenges due to the variability of nanoparticles and their surfaces of nanoparticles and their surfaces

NASA Astrophysics Data System (ADS)

Baer, Donald R.

2018-05-01

Nanoparticles in a variety of forms are increasing important in fundamental research, technological and medical applications, and environmental or toxicology studies. Physical and chemical drivers that lead to multiple types of particle instabilities complicate both the ability to produce, appropriately characterize, and consistently deliver well-defined particles, frequently leading to inconsistencies and conflicts in the published literature. This perspective suggests that provenance information, beyond that often recorded or reported, and application of a set of core characterization methods, including a surface sensitive technique, consistently applied at critical times can serve as tools in the effort minimize reproducibility issues.

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg

2016-02-01

We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.

Modular and Orthogonal Synthesis of Hybrid Polymers and Networks

PubMed Central

Liu, Shuang; Dicker, Kevin T.; Jia, Xinqiao

2015-01-01

Biomaterials scientists strive to develop polymeric materials with distinct chemical make-up, complex molecular architectures, robust mechanical properties and defined biological functions by drawing inspirations from biological systems. Salient features of biological designs include (1) repetitive presentation of basic motifs; and (2) efficient integration of diverse building blocks. Thus, an appealing approach to biomaterials synthesis is to combine synthetic and natural building blocks in a modular fashion employing novel chemical methods. Over the past decade, orthogonal chemistries have become powerful enabling tools for the modular synthesis of advanced biomaterials. These reactions require building blocks with complementary functionalities, occur under mild conditions in the presence of biological molecules and living cells and proceed with high yield and exceptional selectivity. These chemistries have facilitated the construction of complex polymers and networks in a step-growth fashion, allowing facile modulation of materials properties by simple variations of the building blocks. In this review, we first summarize features of several types of orthogonal chemistries. We then discuss recent progress in the synthesis of step growth linear polymers, dendrimers and networks that find application in drug delivery, 3D cell culture and tissue engineering. Overall, orthogonal reactions and modulular synthesis have not only minimized the steps needed for the desired chemical transformations but also maximized the diversity and functionality of the final products. The modular nature of the design, combined with the potential synergistic effect of the hybrid system, will likely result in novel hydrogel matrices with robust structures and defined functions. PMID:25572255

Laboratory safety handbook

USGS Publications Warehouse

Skinner, E.L.; Watterson, C.A.; Chemerys, J.C.

1983-01-01

Safety, defined as 'freedom from danger, risk, or injury,' is difficult to achieve in a laboratory environment. Inherent dangers, associated with water analysis and research laboratories where hazardous samples, materials, and equipment are used, must be minimized to protect workers, buildings, and equipment. Managers, supervisors, analysts, and laboratory support personnel each have specific responsibilities to reduce hazards by maintaining a safe work environment. General rules of conduct and safety practices that involve personal protection, laboratory practices, chemical handling, compressed gases handling, use of equipment, and overall security must be practiced by everyone at all levels. Routine and extensive inspections of all laboratories must be made regularly by qualified people. Personnel should be trained thoroughly and repetitively. Special hazards that may involve exposure to carcinogens, cryogenics, or radiation must be given special attention, and specific rules and operational procedures must be established to deal with them. Safety data, reference materials, and texts must be kept available if prudent safety is to be practiced and accidents prevented or minimized.

Volatile organic compound measurements at Trinidad Head, California, during ITCT 2K2: Analysis of sources, atmospheric composition, and aerosol residence times

NASA Astrophysics Data System (ADS)

Millet, Dylan B.; Goldstein, Allen H.; Allan, James D.; Bates, Timothy S.; Boudries, Hacene; Bower, Keith N.; Coe, Hugh; Ma, Yilin; McKay, Megan; Quinn, Patricia K.; Sullivan, Amy; Weber, Rodney J.; Worsnop, Douglas R.

2004-12-01

We report hourly in-situ observations of C1-C8 speciated volatile organic compounds (VOCs) obtained at Trinidad Head CA in April and May 2002 as part of the NOAA Intercontinental Transport and Chemical Transformation study. Factor analysis of the VOC data set was used to define the dominant processes driving atmospheric chemical composition at the site, and to characterize the sources for measured species. Strong decreases in background concentration were observed for several of the VOCs during the experiment due to seasonal changes in OH concentration. CO was the most important contributor to the total measured OH reactivity at the site at all times. Oxygenated VOCs were the primary component of both the total VOC burden and of the VOC OH reactivity, and their relative importance was enhanced under conditions when local source contributions were minimal. VOC variability exhibited a strong dependence on residence time (slnX = 1.55τ-0.44, r2 = 0.98; where slnX is the standard deviation of the natural logarithm of the mixing ratio), and this relationship was used, in conjunction with measurements of 222Rn, to estimate the average OH concentration during the study period (6.1 × 105 molec/cm3). We also employed the variability-lifetime relationship defined by the VOC data set to estimate submicron aerosol residence times as a function of chemical composition. Two independent measures of aerosol chemical composition yielded consistent residence time estimates. Lifetimes calculated in this manner were between 3-7 days for aerosol nitrate, organics, sulfate, and ammonium. The lifetime estimate for methane sulfonic acid (˜12 days) was slightly outside of this range. The lifetime of the total aerosol number density was estimated at 9.8 days.

DEVELOPING TOOLS FOR EVALUATING RISK MANAGEMENT OF ENDOCRINE DISRUPTING CHEMICALS

EPA Science Inventory

The goal of endocrine disrupting chemical (EDC) risk management (RM) is to minimize the release of EDCs into the environment or to minimize the exposure of humans or wildlife to EDCs already present in the environment. RM research projects may involve: substituting more innocuous...

Assessment of beer quality based on foamability and chemical composition using computer vision algorithms, near infrared spectroscopy and machine learning algorithms.

PubMed

Gonzalez Viejo, Claudia; Fuentes, Sigfredo; Torrico, Damir; Howell, Kate; Dunshea, Frank R

2018-01-01

Beer quality is mainly defined by its colour, foamability and foam stability, which are influenced by the chemical composition of the product such as proteins, carbohydrates, pH and alcohol. Traditional methods to assess specific chemical compounds are usually time-consuming and costly. This study used rapid methods to evaluate 15 foam and colour-related parameters using a robotic pourer (RoboBEER) and chemical fingerprinting using near infrared spectroscopy (NIR) from six replicates of 21 beers from three types of fermentation. Results from NIR were used to create partial least squares regression (PLS) and artificial neural networks (ANN) models to predict four chemometrics such as pH, alcohol, Brix and maximum volume of foam. The ANN method was able to create more accurate models (R 2  = 0.95) compared to PLS. Principal components analysis using RoboBEER parameters and NIR overtones related to protein explained 67% of total data variability. Additionally, a sub-space discriminant model using the absorbance values from NIR wavelengths resulted in the successful classification of 85% of beers according to fermentation type. The method proposed showed to be a rapid system based on NIR spectroscopy and RoboBEER outputs of foamability that can be used to infer the quality, production method and chemical parameters of beer with minimal laboratory equipment. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Safety in the Chemical Laboratory: Flood Control.

ERIC Educational Resources Information Center

Pollard, Bruce D.

1983-01-01

Describes events leading to a flood in the Wehr Chemistry Laboratory at Marquette University, discussing steps taken to minimize damage upon discovery. Analyzes the problem of flooding in the chemical laboratory and outlines seven steps of flood control: prevention; minimization; early detection; stopping the flood; evaluation; clean-up; and…

The Chameleon Effect: Characterization Challenges Due to the Variability of Nanoparticles and Their Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baer, Donald R.

Nanoparticles in a variety of forms are of increasing importance in fundamental research, technological and medical applications, and environmental or toxicology studies. Physical and chemical drivers that lead to multiple types of particle instabilities complicate both the ability to produce and consistently deliver well defined particles and their appropriate characterization, frequently leading to inconsistencies and conflicts in the published literature. This perspective suggests that provenance information, beyond that often recorded or reported, and application of a set of core characterization methods, including a surface sensitive technique, consistently applied at critical times can serve as tools in the effort minimize reproducibilitymore » issues.« less

Energy minimization in nematic liquid crystal systems driven by geometric confinement and temperature gradients with applications in colloidal systems

NASA Astrophysics Data System (ADS)

Kolacz, Jakub

We first explore the topology of liquid crystals and look at the fundamental limitations of liquid crystals in confined geometries. The properties of liquid crystal droplets are studied both theoretically and through simulations. We then demonstrate a method of chemically patterning surfaces that allows us to generate periodic arrays of micron-sized liquid crystal droplets and compare them to our simulation results. The parallelizable method of self-localizing liquid crystals using 2D chemical patterning developed here has applications in liquid crystal biosensors and lens arrays. We also present the first work looking at colloidal liquid crystals under the guise of thermophoresis. We observe that strong negative thermophoresis occurs in these systems and develop a theory based on elastic energy minimization. We also calculate a Soret coefficient two orders of magnitude larger than those present in the literature. This large Soret coefficient has considerable potential for improving thermophoretic sorting mechanisms such as Thermal-Field Flow Fractionation and MicroScale Thermophoresis. The final piece of this work demonstrates a method of using projection lithography to polymerize liquid crystal colloids with a defined internal director. While still a work in progress, there is potential for generating systems of active colloids that can change shape upon external stimulus and in the generation of self-folding shapes by selective polymerization and director predetermination in the vain of micro-kirigami.

The challenge of bonding treated wood

Treesearch

Charles R. Frihart

2004-01-01

Wood products are quite durable if exposure to moisture is minimized; however, most uses of wood involve considerable exposure to moisture. To preserve the wood, chemicals are used to minimize moisture pickup, to prevent insect attack, and/or to resist microbial growth. The chemicals used as preservatives can interfere with adhesive bonds to wood. Given the many...

NIOSH health and safety practices survey of healthcare workers: training and awareness of employer safety procedures.

PubMed

Steege, Andrea L; Boiano, James M; Sweeney, Marie H

2014-06-01

The Health and Safety Practices Survey of Healthcare Workers describes current practices used to minimize chemical exposures and barriers to using recommended personal protective equipment for the following: antineoplastic drugs, anesthetic gases, high level disinfectants, surgical smoke, aerosolized medications (pentamidine, ribavirin, and antibiotics), and chemical sterilants. Twenty-one healthcare professional practice organizations collaborated with NIOSH to develop and implement the web-based survey. Twelve thousand twenty-eight respondents included professional, technical, and support occupations which routinely come in contact with the targeted hazardous chemicals. Chemical-specific safe handling training was lowest for aerosolized antibiotics (52%, n = 316), and surgical smoke (57%, n = 4,747). Reported employer procedures for minimizing exposure was lowest for surgical smoke (32%, n = 4,746) and anesthetic gases (56%, n = 3,604). Training and having procedures in place to minimize exposure to these chemicals is one indication of employer and worker safety awareness. Safe handling practices for use of these chemicals will be reported in subsequent papers. © 2014 Wiley Periodicals, Inc.

Six Strategies for Chemical Waste Minimization in Laboratories.

ERIC Educational Resources Information Center

Matteson, Gary C.; Hadley, Cheri R.

1991-01-01

Guidelines are offered to research administrators for reducing the volume of hazardous laboratory waste. Suggestions include a chemical location inventory, a chemical reuse facility, progressive contracts with chemical suppliers, internal or external chemical recycling mechanisms, a "chemical conservation" campaign, and laboratory fees for…

Growth of Bacillus methanolicus in seawater-based media.

PubMed

Komives, Claire F; Cheung, Louis Yip-Yan; Pluschkell, Stefanie B; Flickinger, Michael C

2005-02-01

Bacillus methanolicus has been proposed as a biocatalyst for the low cost production of commodity chemicals. The organism can use methanol as sole carbon and energy source, and it grows aerobically at elevated temperatures. Methanol can be made available from off-shore conversion of natural gas to methanol, through gas-to-liquid technology. Growth of the organism in seawater-based medium would further reduce the costs of chemical production performed near an off-shore natural gas source. The growth of strain PB1 (ATCC 51375) in shake flask experiments with trypticase soy broth medium showed minimal salt-inhibition at the concentration of NaCl in seawater. The ability of B. methanolicus PB1 to grow in Pacific Ocean water using methanol as a carbon and energy source was also tested. Following a simple adaptation procedure, PB1 was able to grow on methanol in semi-defined medium with 100% seawater with good growth yields and similar growth rates compared with those achieved on media prepared in deionized water.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

NASA Astrophysics Data System (ADS)

Mrugalla, Florian; Kast, Stefan M.

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

PubMed

Mrugalla, Florian; Kast, Stefan M

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Apollo experience report: Detection and minimization of ignition hazards from water/glycol contamination of silver-clad electrical circuitry

NASA Technical Reports Server (NTRS)

Downs, W. R.

1976-01-01

The potential flammability hazard when a water/glycol solution contacts defectively insulated silver-clad copper circuitry or electrical components carrying a direct current is described. The chemical reactions and means for detecting them are explained. Methods for detecting and cleaning contaminated areas and the use of inhibitors to arrest chemical reactivity are also explained. Preventive measures to minimize hazards are given. Photomicrographs of the chemical reactions occurring on silver clad wires are also included.

Application criteria of enteral nutrition in patients with anorexia nervosa: correlation between clinical and psychological data in a "lifesaving" treatment.

PubMed

Paccagnella, Agostino; Mauri, Alessandra; Baruffi, Carla; Berto, Rita; Zago, Raffaella; Marcon, Maria Lisa; Pizzolato, Daniela; Fontana, Francesca; Rizzo, Lenio; Bisetto, Mario; Agostini, Silvana; Foscolo, Giancarlo

2006-01-01

Data and research increasingly point to multiple factors in the genesis of eating-behavior disorders, but the lack of a clear etiological definition prevents a unique therapeutic or prognostic approach from being defined. Therapeutic approaches, as well as scientific research, have separately analyzed the psychological aspects and the clinical-nutrition aspects without integrating the variables or correlating clinical and psychological data. This work has several goals because it aims at considering the problem from the 2 different perspectives. Psychological and clinical variables are analyzed both separately and together in order to assess (a) the minimal criteria to define a cure as "lifesaving" and submit a patient to artificial nutrition; (b) the kind of implementation artificial nutrition should follow; (c) which indicators of the efficacy of artificial nutrition must be taken into account; (d) the results in nutrition terms that may be obtained during the follow-up; (e) if artificial nutrition may be used as a therapeutic tool; (f) if there are any psychological effects after artificial nutrition; (g) if there are any effects due to the patients' age; and (h) the correlation between the psychological profile of a patient and the acceptance of the nutrition treatment. Several psychological and pharmacologic variables, together with clinical and anthropometric data and blood chemical values, were all considered. Besides defining minimal criteria for a "lifesaving" cure and proposing 2 ad hoc scales for the assessment of patients' subjective willingness toward feeding and for the objective measurement of feeding itself, clinical data and correlations with psychological data evidenced the importance of artificial nutrition and specifically of enteral nutrition as a therapeutic tool, allowing us to define the modalities of implementation of enteral nutrition. Results show that, because enteral nutrition did not deteriorate the psychological state of the patients, and was found to be accepted more positively than feeding orally in the most critical initial phase, it should be included in the therapy.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moriarty, Nigel W.; Draizen, Eli J.; Adams, Paul D.

Chemical restraints for use in macromolecular structure refinement are produced by a variety of methods, including a number of programs that use chemical information to generate the required bond, angle, dihedral, chiral and planar restraints. These programs help to automate the process and therefore minimize the errors that could otherwise occur if it were performed manually. Furthermore, restraint-dictionary generation programs can incorporate chemical and other prior knowledge to provide reasonable choices of types and values. However, the use of restraints to define the geometry of a molecule is an approximation introduced with efficiency in mind. The representation of a bondmore » as a parabolic function is a convenience and does not reflect the true variability in even the simplest of molecules. Another complicating factor is the interplay of the molecule with other parts of the macromolecular model. Finally, difficult situations arise from molecules with rare or unusual moieties that may not have their conformational space fully explored. These factors give rise to the need for an interactive editor for WYSIWYG interactions with the restraints and molecule. Restraints Editor, Especially Ligands (REEL) is a graphical user interface for simple and error-free editing along with additional features to provide greater control of the restraint dictionaries in macromolecular refinement.« less

Nanobubbles: a promising efficient tool for therapeutic delivery.

PubMed

Cavalli, Roberta; Soster, Marco; Argenziano, Monica

2016-01-01

In recent decades ultrasound-guided delivery of drugs loaded on nanocarriers has been the focus of increasing attention to improve therapeutic treatments. Ultrasound has often been used in combination with microbubbles, micron-sized spherical gas-filled structures stabilized by a shell, to amplify the biophysical effects of the ultrasonic field. Nanometer size bubbles are defined nanobubbles. They were designed to obtain more efficient drug delivery systems. Indeed, their small sizes allow extravasation from blood vessels into surrounding tissues and ultrasound-targeted site-specific release with minimal invasiveness. Additionally, nanobubbles might be endowed with improved stability and longer residence time in systemic circulation. This review will describe the physico-chemical properties of nanobubbles, the formulation parameters and the drug loading approaches, besides potential applications as a therapeutic tool.

Substrate degradation by the proteasome: a single-molecule kinetic analysis

PubMed Central

Lu, Ying; Lee, Byung-hoon; King, Randall W; Finley, Daniel; Kirschner, Marc W

2015-01-01

To address how the configuration of conjugated ubiquitins determines the recognition of substrates by the proteasome, we analyzed the degradation kinetics of substrates with chemically defined ubiquitin configurations. Contrary to the view that a tetraubiquitin chain is the minimal signal for efficient degradation, we find that distributing the ubiquitins as diubiquitin chains provides a more efficient signal. To understand how the proteasome actually discriminates among ubiquitin configurations, we developed single-molecule assays that distinguished intermediate steps of degradation kinetically. The level of ubiquitin on a substrate drives proteasome-substrate interaction, whereas the chain structure of ubiquitin affects translocation into the axial channel on the proteasome. Together these two features largely determine the susceptibility of substrates for proteasomal degradation. PMID:25859050

Shelf life of packaged bakery goods--a review.

PubMed

Galić, K; Curić, D; Gabrić, D

2009-05-01

Packaging requirements for fresh bakery goods are often minimal as many of the products are for immediate consumption. However, packaging can be an important factor in extending the shelf life of other cereal-based goods (toast, frozen products, biscuits, cakes, pastas). Some amount of the texture changes and flavor loss manifest over the shelf life of a soft-baked good can usually be minimized or delayed by effective use of packaging materials. The gains in the extension of shelf life will be application specific. It is recognized that defining the shelf life of a food is a difficult task and is an area of intense research for food product development scientists (food technologists, microbiologists, packaging experts). Proper application of chemical kinetic principles to food quality loss allows for efficiently designing appropriate shelf-life tests and maximizing the useful information that can be obtained from the resulting data. In the development of any new food product including reformulating, change of packaging, or storage/distribution condition (to penetrate into a new market), one important aspect is the knowledge of shelf life.

Industrial ecology Prosperity Game{trademark}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beck, D.; Boyack, K.; Berman, M.

1998-03-01

Industrial ecology (IE) is an emerging scientific field that views industrial activities and the environment as an interactive whole. The IE approach simultaneously optimizes activities with respect to cost, performance, and environmental impact. Industrial Ecology provides a dynamic systems-based framework that enables management of human activity on a sustainable basis by: minimizing energy and materials usage; insuring acceptable quality of life for people; minimizing the ecological impact of human activity to levels that natural systems can sustain; and maintaining the economic viability of systems for industry, trade and commerce. Industrial ecology applies systems science to industrial systems, defining the systemmore » boundary to incorporate the natural world. Its overall goal is to optimize industrial activities within the constraints imposed by ecological viability, globally and locally. In this context, Industrial systems applies not just to private sector manufacturing and services but also to government operations, including provision of infrastructure. Sandia conducted its seventeenth Prosperity Game{trademark} on May 23--25, 1997, at the Hyatt Dulles Hotel in Herndon, Virginia. The primary sponsors of the event were Sandia National Laboratories and Los Alamos National Laboratory, who were interested in using the format of a Prosperity Game to address some of the issues surrounding Industrial Ecology. Honorary game sponsors were: The National Science Foundation; the Committee on Environmental Improvement, American Chemical Society; the Industrial and Engineering Chemistry Division, American Chemical Society; the US EPA--The Smart Growth Network, Office of Policy Development; and the US DOE-Center of Excellence for Sustainable Development.« less

Maintaining oncologic integrity with minimally invasive resection of pediatric embryonal tumors.

PubMed

Phelps, Hannah M; Ayers, Gregory D; Ndolo, Josephine M; Dietrich, Hannah L; Watson, Katherine D; Hilmes, Melissa A; Lovvorn, Harold N

2018-05-08

Embryonal tumors arise typically in infants and young children and are often massive at presentation. Operative resection is a cornerstone in the multimodal treatment of embryonal tumors but potentially disrupts therapeutic timelines. When used appropriately, minimally invasive surgery can minimize treatment delays. The oncologic integrity and safety attainable with minimally invasive resection of embryonal tumors, however, remains controversial. Query of the Vanderbilt Cancer Registry identified all children treated for intracavitary, embryonal tumors during a 15-year period. Tumors were assessed radiographically to measure volume (mL) and image-defined risk factors (neuroblastic tumors only) at time of diagnosis, and at preresection and postresection. Patient and tumor characteristics, perioperative details, and oncologic outcomes were compared between minimally invasive surgery and open resection of tumors of comparable size. A total of 202 patients were treated for 206 intracavitary embryonal tumors, of which 178 were resected either open (n = 152, 85%) or with minimally invasive surgery (n = 26, 15%). The 5-year, relapse-free, and overall survival were not significantly different after minimally invasive surgery or open resection of tumors having a volume less than 100 mL, corresponding to the largest resected with minimally invasive surgery (P = .249 and P = .124, respectively). No difference in margin status or lymph node sampling between the 2 operative approaches was detected (p = .333 and p = .070, respectively). Advantages associated with minimally invasive surgery were decreased blood loss (P < .001), decreased operating time (P = .002), and shorter hospital stay (P < .001). Characteristically, minimally invasive surgery was used for smaller volume and earlier stage neuroblastic tumors without image-defined risk factors. When selected appropriately, minimally invasive resection of pediatric embryonal tumors, particularly neuroblastic tumors, provides acceptable oncologic integrity. Large tumor volume, small patient size, and image-defined risk factors may limit the broader applicability of minimally invasive surgery. Copyright © 2018 Elsevier Inc. All rights reserved.

DEFINING THE CHEMICAL SPACE OF PUBLIC GENOMIC DATA (S)

EPA Science Inventory

The current project aims to chemically index the genomics content of public genomic databases to make these data accessible in relation to other publicly available, chemically-indexed toxicological information. By defining the chemical space of public genomic data, it is possibl...

Minimizing communication cost among distributed controllers in software defined networks

NASA Astrophysics Data System (ADS)

Arlimatti, Shivaleela; Elbreiki, Walid; Hassan, Suhaidi; Habbal, Adib; Elshaikh, Mohamed

2016-08-01

Software Defined Networking (SDN) is a new paradigm to increase the flexibility of today's network by promising for a programmable network. The fundamental idea behind this new architecture is to simplify network complexity by decoupling control plane and data plane of the network devices, and by making the control plane centralized. Recently controllers have distributed to solve the problem of single point of failure, and to increase scalability and flexibility during workload distribution. Even though, controllers are flexible and scalable to accommodate more number of network switches, yet the problem of intercommunication cost between distributed controllers is still challenging issue in the Software Defined Network environment. This paper, aims to fill the gap by proposing a new mechanism, which minimizes intercommunication cost with graph partitioning algorithm, an NP hard problem. The methodology proposed in this paper is, swapping of network elements between controller domains to minimize communication cost by calculating communication gain. The swapping of elements minimizes inter and intra communication cost among network domains. We validate our work with the OMNeT++ simulation environment tool. Simulation results show that the proposed mechanism minimizes the inter domain communication cost among controllers compared to traditional distributed controllers.

Minimal measures on surfaces of higher genus

NASA Astrophysics Data System (ADS)

Wang, Fang

We study the minimal measures for positive definite autonomous Lagrangian systems defined on the tangent bundles of compact surfaces with genus greater than one. We present some results on the structure of minimal measures on compact surfaces. Specifically, we give a finer description of the structure of minimal measures with rational rotation vectors for geodesic flows on compact surfaces.

A Framework for Evaluating Chemical Hazards.

ERIC Educational Resources Information Center

Coble, Charles R.; Hounshell, Paul B.

1980-01-01

Lists questions that teachers should ask relating to use of all chemicals in the school laboratory, as well as chemicals with known and suspected dangerous properties. Tables list Occupational Safety and Health Administration (OSHA)-defined carcinogens, American Chemical Society-defined teratogens, suspected carcinogens, and other hazardous…

Recycling-oriented characterization of plastic frames and printed circuit boards from mobile phones by electronic and chemical imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palmieri, Roberta; Bonifazi, Giuseppe; Serranti, Silvia, E-mail: silvia.serranti@uniroma1.it

Highlights: • A recycling oriented characterization of end-of-life mobile phones was carried out. • Characterization was developed in a zero-waste-perspective, aiming to recover all the mobile phone materials. • Plastic frames and printed circuit boards were analyzed by electronic and chemical imaging. • Suitable milling/classification strategies were set up to define specialized-pre-concentrated-streams. • The proposed approach can improve the recovery of polymers, base/precious metals, rare earths and critical raw materials. - Abstract: This study characterizes the composition of plastic frames and printed circuit boards from end-of-life mobile phones. This knowledge may help define an optimal processing strategy for using thesemore » items as potential raw materials. Correct handling of such a waste is essential for its further “sustainable” recovery, especially to maximize the extraction of base, rare and precious metals, minimizing the environmental impact of the entire process chain. A combination of electronic and chemical imaging techniques was thus examined, applied and critically evaluated in order to optimize the processing, through the identification and the topological assessment of the materials of interest and their quantitative distribution. To reach this goal, end-of-life mobile phone derived wastes have been systematically characterized adopting both “traditional” (e.g. scanning electronic microscopy combined with microanalysis and Raman spectroscopy) and innovative (e.g. hyperspectral imaging in short wave infrared field) techniques, with reference to frames and printed circuit boards. Results showed as the combination of both the approaches (i.e. traditional and classical) could dramatically improve recycling strategies set up, as well as final products recovery.« less

Assessing Chemical Process Sustainability with GREENSCOPE

EPA Pesticide Factsheets

GREENSCOPE is a sustainability assessment tool used to evaluate and assist in the design of chemical processes. The goal is to minimize resource use, prevent or reduce releases, and increase the economic feasibility of a chemical process.

Chemical Risk Assessment: Traditional vs Public Health Perspectives

EPA Science Inventory

Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environme...

Formation of atomically smooth epitaxial metal films on a chemically reactive interface: Mg on Si(111)

NASA Astrophysics Data System (ADS)

Özer, Mustafa M.; Weitering, Hanno H.

2013-07-01

Deposition of Mg on Si(111)7 × 7 produces an epitaxial magnesium silicide layer. Under identical annealing conditions, the thickness of this Mg2Si(111) layer increases with deposition amount, reaching a maximum of 4 monolayer (ML) and decreasing to ˜3 ML at higher Mg coverage. Excess Mg coalesces into atomically flat, crystalline Mg(0001) films. This surprising growth mode can be attributed to the accidental commensurability of the Mg(0001), Si(111), and Mg2Si(111) interlayer spacing and the concurrent minimization of in-plane Si mass transfer and domain-wall energies. The commensurability of the interlayer spacing defines a highly unique solid-phase epitaxial growth process capable of producing trilayer structures with atomically abrupt interfaces and atomically smooth surface morphologies.

Preharvest food safety.

PubMed

Childers, A B; Walsh, B

1996-07-23

Preharvest food safety is essential for the protection of our food supply. The production and transport of livestock and poultry play an integral part in the safety of these food products. The goals of this safety assurance include freedom from pathogenic microorganisms, disease, and parasites, and from potentially harmful residues and physical hazards. Its functions should be based on hazard analysis and critical control points from producer to slaughter plant with emphasis on prevention of identifiable hazards rather than on removal of contaminated products. The production goal is to minimize infection and insure freedom from potentially harmful residues and physical hazards. The marketing goal is control of exposure to pathogens and stress. Both groups should have functional hazard analysis and critical control points management programs which include personnel training and certification of producers. These programs must cover production procedures, chemical usage, feeding, treatment practices, drug usage, assembly and transportation, and animal identification. Plans must use risk assessment principles, and the procedures must be defined. Other elements would include preslaughter certification, environmental protection, control of chemical hazards, live-animal drug-testing procedures, and identification of physical hazards.

MoMaS reactive transport benchmark using PFLOTRAN

NASA Astrophysics Data System (ADS)

Park, H.

2017-12-01

MoMaS benchmark was developed to enhance numerical simulation capability for reactive transport modeling in porous media. The benchmark was published in late September of 2009; it is not taken from a real chemical system, but realistic and numerically challenging tests. PFLOTRAN is a state-of-art massively parallel subsurface flow and reactive transport code that is being used in multiple nuclear waste repository projects at Sandia National Laboratories including Waste Isolation Pilot Plant and Used Fuel Disposition. MoMaS benchmark has three independent tests with easy, medium, and hard chemical complexity. This paper demonstrates how PFLOTRAN is applied to this benchmark exercise and shows results of the easy benchmark test case which includes mixing of aqueous components and surface complexation. Surface complexations consist of monodentate and bidentate reactions which introduces difficulty in defining selectivity coefficient if the reaction applies to a bulk reference volume. The selectivity coefficient becomes porosity dependent for bidentate reaction in heterogeneous porous media. The benchmark is solved by PFLOTRAN with minimal modification to address the issue and unit conversions were made properly to suit PFLOTRAN.

Hylomorphism and the metabolic closure conception of life.

PubMed

DiFrisco, James

2014-12-01

This paper examines three exemplary theories of living organization with respect to their common feature of defining life in terms of metabolic closure: autopoiesis, (M, R) systems, and chemoton theory. Metabolic closure is broadly understood to denote the property of organized chemical systems that each component necessary for the maintenance of the system is produced from within the system itself, except for an input of energy. It is argued that two of the theories considered--autopoiesis and (M, R) systems--participate in a hylomorphist pattern of thinking which separates the "form" of the living system from its "matter." The analysis and critique of hylomorphism found in the work of the philosopher Gilbert Simondon is then applied to these two theories, and on the basis of this critique it is argued that the chemoton model offers a superior theory of minimal life which overcomes many of the problems associated with the other two. Throughout, the relationship between hylomorphism and the understanding of living things as machines is explored. The paper concludes by considering how hylomorphism as a background ontology for theories of life fundamentally influences the way life is defined.

An editor for the generation and customization of geometry restraints

DOE PAGES

Moriarty, Nigel W.; Draizen, Eli J.; Adams, Paul D.

2017-02-01

Chemical restraints for use in macromolecular structure refinement are produced by a variety of methods, including a number of programs that use chemical information to generate the required bond, angle, dihedral, chiral and planar restraints. These programs help to automate the process and therefore minimize the errors that could otherwise occur if it were performed manually. Furthermore, restraint-dictionary generation programs can incorporate chemical and other prior knowledge to provide reasonable choices of types and values. However, the use of restraints to define the geometry of a molecule is an approximation introduced with efficiency in mind. The representation of a bondmore » as a parabolic function is a convenience and does not reflect the true variability in even the simplest of molecules. Another complicating factor is the interplay of the molecule with other parts of the macromolecular model. Finally, difficult situations arise from molecules with rare or unusual moieties that may not have their conformational space fully explored. These factors give rise to the need for an interactive editor for WYSIWYG interactions with the restraints and molecule. Restraints Editor, Especially Ligands (REEL) is a graphical user interface for simple and error-free editing along with additional features to provide greater control of the restraint dictionaries in macromolecular refinement.« less

An editor for the generation and customization of geometry restraints.

PubMed

Moriarty, Nigel W; Draizen, Eli J; Adams, Paul D

2017-02-01

Chemical restraints for use in macromolecular structure refinement are produced by a variety of methods, including a number of programs that use chemical information to generate the required bond, angle, dihedral, chiral and planar restraints. These programs help to automate the process and therefore minimize the errors that could otherwise occur if it were performed manually. Furthermore, restraint-dictionary generation programs can incorporate chemical and other prior knowledge to provide reasonable choices of types and values. However, the use of restraints to define the geometry of a molecule is an approximation introduced with efficiency in mind. The representation of a bond as a parabolic function is a convenience and does not reflect the true variability in even the simplest of molecules. Another complicating factor is the interplay of the molecule with other parts of the macromolecular model. Finally, difficult situations arise from molecules with rare or unusual moieties that may not have their conformational space fully explored. These factors give rise to the need for an interactive editor for WYSIWYG interactions with the restraints and molecule. Restraints Editor, Especially Ligands (REEL) is a graphical user interface for simple and error-free editing along with additional features to provide greater control of the restraint dictionaries in macromolecular refinement.

Development of a real-time chemical injection system for air-assisted variable-rate sprayers

USDA-ARS?s Scientific Manuscript database

A chemical injection system is an effective method to minimize chemical waste and reduce the environmental pollution in pesticide spray applications. A microprocessor controlled injection system implementing a ceramic piston metering pump was developed to accurately dispense chemicals to be mixed wi...

A Novel Water Delivery System for Administering Volatile Chemicals while Minimizing Chemical Waste in Rodent Toxicity Studies

EPA Science Inventory

Rodent toxicity studies typically use water bottles to administer test chemicals via drinking water. However, water bottles provide inconsistent exposure of volatile chemicals due to varying headspace, as well as lead to excessive waste of test material. In order to refine drin...

A novel water delivery system for administering volatile chemicals while minimizing chemical waste in rodent toxicity sutdies

EPA Science Inventory

Rodent toxicity studies typically use water bottles to administer test chemicals via drinking water. However, water bottles provide inconsistent exposure of volatile chemicals due to varying headspace, as well as lead to excessive waste of test material. In order to refine drinki...

Minimal metabolic pathway structure is consistent with associated biomolecular interactions

PubMed Central

Bordbar, Aarash; Nagarajan, Harish; Lewis, Nathan E; Latif, Haythem; Ebrahim, Ali; Federowicz, Stephen; Schellenberger, Jan; Palsson, Bernhard O

2014-01-01

Pathways are a universal paradigm for functionally describing cellular processes. Even though advances in high-throughput data generation have transformed biology, the core of our biological understanding, and hence data interpretation, is still predicated on human-defined pathways. Here, we introduce an unbiased, pathway structure for genome-scale metabolic networks defined based on principles of parsimony that do not mimic canonical human-defined textbook pathways. Instead, these minimal pathways better describe multiple independent pathway-associated biomolecular interaction datasets suggesting a functional organization for metabolism based on parsimonious use of cellular components. We use the inherent predictive capability of these pathways to experimentally discover novel transcriptional regulatory interactions in Escherichia coli metabolism for three transcription factors, effectively doubling the known regulatory roles for Nac and MntR. This study suggests an underlying and fundamental principle in the evolutionary selection of pathway structures; namely, that pathways may be minimal, independent, and segregated. PMID:24987116

Construction of a minimal genome as a chassis for synthetic biology.

PubMed

Sung, Bong Hyun; Choe, Donghui; Kim, Sun Chang; Cho, Byung-Kwan

2016-11-30

Microbial diversity and complexity pose challenges in understanding the voluminous genetic information produced from whole-genome sequences, bioinformatics and high-throughput '-omics' research. These challenges can be overcome by a core blueprint of a genome drawn with a minimal gene set, which is essential for life. Systems biology and large-scale gene inactivation studies have estimated the number of essential genes to be ∼300-500 in many microbial genomes. On the basis of the essential gene set information, minimal-genome strains have been generated using sophisticated genome engineering techniques, such as genome reduction and chemical genome synthesis. Current size-reduced genomes are not perfect minimal genomes, but chemically synthesized genomes have just been constructed. Some minimal genomes provide various desirable functions for bioindustry, such as improved genome stability, increased transformation efficacy and improved production of biomaterials. The minimal genome as a chassis genome for synthetic biology can be used to construct custom-designed genomes for various practical and industrial applications. © 2016 The Author(s). published by Portland Press Limited on behalf of the Biochemical Society.

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis.

PubMed

Bofill, Josep Maria; Ribas-Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang

2017-10-21

The reaction path of a mechanically induced chemical transformation changes under stress. It is well established that the force-induced structural changes of minima and saddle points, i.e., the movement of the stationary points on the original or stress-free potential energy surface, can be described by a Newton Trajectory (NT). Given a reactive molecular system, a well-fitted pulling direction, and a sufficiently large value of the force, the minimum configuration of the reactant and the saddle point configuration of a transition state collapse at a point on the corresponding NT trajectory. This point is called barrier breakdown point or bond breaking point (BBP). The Hessian matrix at the BBP has a zero eigenvector which coincides with the gradient. It indicates which force (both in magnitude and direction) should be applied to the system to induce the reaction in a barrierless process. Within the manifold of BBPs, there exist optimal BBPs which indicate what is the optimal pulling direction and what is the minimal magnitude of the force to be applied for a given mechanochemical transformation. Since these special points are very important in the context of mechanochemistry and catalysis, it is crucial to develop efficient algorithms for their location. Here, we propose a Gauss-Newton algorithm that is based on the minimization of a positively defined function (the so-called σ-function). The behavior and efficiency of the new algorithm are shown for 2D test functions and for a real chemical example.

Many Denjoy minimal sets for monotone recurrence relations

NASA Astrophysics Data System (ADS)

Wang, Ya-Nan; Qin, Wen-Xin

2014-09-01

We extend Mather's work (1985 Comment. Math. Helv. 60 508-57) to high-dimensional cylinder maps defined by monotone recurrence relations, e.g. the generalized Frenkel-Kontorova model with finite range interactions. We construct uncountably many Denjoy minimal sets provided that the Birkhoff minimizers with some irrational rotation number ω do not form a foliation.

Emission spectrometric arcing procedure with minimal effect of chemical form of sample. [performed on refractory metal matrix composites

NASA Technical Reports Server (NTRS)

Gordon, W. A.

1975-01-01

Matrix effects related to the chemical form of analyzed materials were studied. An arc in argon was used which was buffered with silver chloride. The effect of chemical form was minimal for a variety of metals, oxides, and carbides representing the most refractory compounds and thermally stable metal-containing molecules. Only four of the most refractory materials known showed significant emission depressions due to incomplete volatilization in the arc system. These results are discussed in terms of vapor pressures of the solid materials placed on the anodes and dissociation reactions of the molecules in the gaseous environment.

Green chemistry for chemical synthesis

PubMed Central

Li, Chao-Jun; Trost, Barry M.

2008-01-01

Green chemistry for chemical synthesis addresses our future challenges in working with chemical processes and products by inventing novel reactions that can maximize the desired products and minimize by-products, designing new synthetic schemes and apparati that can simplify operations in chemical productions, and seeking greener solvents that are inherently environmentally and ecologically benign. PMID:18768813

On-chip surface-enhanced Raman spectroscopy (SERS)-linked immuno-sensor assay (SLISA) for rapid environmental-surveillance of chemical toxins

NASA Astrophysics Data System (ADS)

Bhardwaj, Vinay; Srinivasan, Supriya; McGoron, Anthony J.

2005-05-01

The increasing threat of an intentional (attack) or accidental release of toxins, in particular chemical toxins, including chemical warfare agents (CWAs) and toxic industrial chemicals (TICs) has increased public fear. The major problem in such attacks/accidents is to detect toxins present in very low levels. Indeed, several detection techniques are currently being used for the same. However, none of them meet the most critical requirements of a RISE (Rapid, Inexpensive, Simple and Effective) detect-to-protect class of biosensors. To address this critical demand our group has developed a prototype lab-on-a-chip (LOC) using a colloidal silver-based, surface-enhanced Raman spectroscopy (SERS)-linked immuno-sensor assay (SLISA). The LOC-SLISA was tested for the measurement of RAD54, a stress-marker protein expressed by yeast in response to hydrogen peroxide (H2O2), a toxin in the EPA priority list of chemical toxins. We found SLISA has good correlation in accuracy with the traditional ELISA technique and outperforms the latter by being rapid and easy-to-use. SLISA is more sensitive, provides qualitative information on immuno-sensor's chemical characterization and antigen-antibody binding, and allows direct detection with minimal or no chance of uncertainty, which is a stringent limitation of all label-based biosensor technologies including ELISA. For translational significance of our work, we correlated our results to U.S. EPA (environmental protection agency) defined risk exposure guideline levels of H2O2 to validate the commercial potential of our on-chip SLISA. The label-free, cell-based and RISE detection offered by SERS can allow development of biomedical and environmental sensor technology (BEST) needed for direct, rapid and continuous monitoring of human health and environment

Quality assurance of multiport image-guided minimally invasive surgery at the lateral skull base.

PubMed

Nau-Hermes, Maria; Schmitt, Robert; Becker, Meike; El-Hakimi, Wissam; Hansen, Stefan; Klenzner, Thomas; Schipper, Jörg

2014-01-01

For multiport image-guided minimally invasive surgery at the lateral skull base a quality management is necessary to avoid the damage of closely spaced critical neurovascular structures. So far there is no standardized method applicable independently from the surgery. Therefore, we adapt a quality management method, the quality gates (QG), which is well established in, for example, the automotive industry and apply it to multiport image-guided minimally invasive surgery. QG divide a process into different sections. Passing between sections can only be achieved if previously defined requirements are fulfilled which secures the process chain. An interdisciplinary team of otosurgeons, computer scientists, and engineers has worked together to define the quality gates and the corresponding criteria that need to be fulfilled before passing each quality gate. In order to evaluate the defined QG and their criteria, the new surgery method was applied with a first prototype at a human skull cadaver model. We show that the QG method can ensure a safe multiport minimally invasive surgical process at the lateral skull base. Therewith, we present an approach towards the standardization of quality assurance of surgical processes.

Quality Assurance of Multiport Image-Guided Minimally Invasive Surgery at the Lateral Skull Base

PubMed Central

Nau-Hermes, Maria; Schmitt, Robert; Becker, Meike; El-Hakimi, Wissam; Hansen, Stefan; Klenzner, Thomas; Schipper, Jörg

2014-01-01

For multiport image-guided minimally invasive surgery at the lateral skull base a quality management is necessary to avoid the damage of closely spaced critical neurovascular structures. So far there is no standardized method applicable independently from the surgery. Therefore, we adapt a quality management method, the quality gates (QG), which is well established in, for example, the automotive industry and apply it to multiport image-guided minimally invasive surgery. QG divide a process into different sections. Passing between sections can only be achieved if previously defined requirements are fulfilled which secures the process chain. An interdisciplinary team of otosurgeons, computer scientists, and engineers has worked together to define the quality gates and the corresponding criteria that need to be fulfilled before passing each quality gate. In order to evaluate the defined QG and their criteria, the new surgery method was applied with a first prototype at a human skull cadaver model. We show that the QG method can ensure a safe multiport minimally invasive surgical process at the lateral skull base. Therewith, we present an approach towards the standardization of quality assurance of surgical processes. PMID:25105146

40 CFR 355.61 - How are key words in this part defined?

Code of Federal Regulations, 2011 CFR

2011-07-01

... includes manmade structures, as well as all natural structures in which chemicals are purposefully placed... agricultural products during a year. Hazardous chemical means any hazardous chemical as defined under 29 CFR... of a technically qualified individual; or (iii) In routine agricultural operations or is a fertilizer...

40 CFR 355.61 - How are key words in this part defined?

Code of Federal Regulations, 2014 CFR

2014-07-01

... includes manmade structures, as well as all natural structures in which chemicals are purposefully placed... agricultural products during a year. Hazardous chemical means any hazardous chemical as defined under 29 CFR... of a technically qualified individual; or (iii) In routine agricultural operations or is a fertilizer...

Chemical Demonstrations: The Chem Demo Book. A Guide To Fun, Safe & Exciting Chemical Demonstrations. Second Edition.

ERIC Educational Resources Information Center

Wray, Thomas K.

Chemical demonstrations can and do enhance an otherwise potentially dull subjects--the properties of hazardous materials. This book contains the recipes for presenting several chemical demonstrations. Demonstrations are designed to be relatively easy to perform and present minimal hazards if done properly. The book contains an introduction, safety…

Implementation of Radiation, Ablation, and Free Energy Minimization Modules for Coupled Simulations of Hypersonic Flow

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.; Johnston, Christopher O.; Thompson, Richard A.

2009-01-01

A description of models and boundary conditions required for coupling radiation and ablation physics to a hypersonic flow simulation is provided. Chemical equilibrium routines for varying elemental mass fraction are required in the flow solver to integrate with the equilibrium chemistry assumption employed in the ablation models. The capability also enables an equilibrium catalytic wall boundary condition in the non-ablating case. The paper focuses on numerical implementation issues using FIRE II, Mars return, and Apollo 4 applications to provide context for discussion. Variable relaxation factors applied to the Jacobian elements of partial equilibrium relations required for convergence are defined. Challenges of strong radiation coupling in a shock capturing algorithm are addressed. Results are presented to show how the current suite of models responds to a wide variety of conditions involving coupled radiation and ablation.

Mechanochemical Symmetry Breaking in Hydra Aggregates

PubMed Central

Mercker, Moritz; Köthe, Alexandra; Marciniak-Czochra, Anna

2015-01-01

Tissue morphogenesis comprises the self-organized creation of various patterns and shapes. Although detailed underlying mechanisms are still elusive in many cases, an increasing amount of experimental data suggests that chemical morphogen and mechanical processes are strongly coupled. Here, we develop and test a minimal model of the axis-defining step (i.e., symmetry breaking) in aggregates of the Hydra polyp. Based on previous findings, we combine osmotically driven shape oscillations with tissue mechanics and morphogen dynamics. We show that the model incorporating a simple feedback loop between morphogen patterning and tissue stretch reproduces a wide range of experimental data. Finally, we compare different hypothetical morphogen patterning mechanisms (Turing, tissue-curvature, and self-organized criticality). Our results suggest the experimental investigation of bigger (i.e., multiple head) aggregates as a key step for a deeper understanding of mechanochemical symmetry breaking in Hydra. PMID:25954896

Self-folding micropatterned polymeric containers.

PubMed

Azam, Anum; Laflin, Kate E; Jamal, Mustapha; Fernandes, Rohan; Gracias, David H

2011-02-01

We demonstrate self-folding of precisely patterned, optically transparent, all-polymeric containers and describe their utility in mammalian cell and microorganism encapsulation and culture. The polyhedral containers, with SU-8 faces and biodegradable polycaprolactone (PCL) hinges, spontaneously assembled on heating. Self-folding was driven by a minimization of surface area of the liquefying PCL hinges within lithographically patterned two-dimensional (2D) templates. The strategy allowed for the fabrication of containers with variable polyhedral shapes, sizes and precisely defined porosities in all three dimensions. We provide proof-of-concept for the use of these polymeric containers as encapsulants for beads, chemicals, mammalian cells and bacteria. We also compare accelerated hinge degradation rates in alkaline solutions of varying pH. These optically transparent containers resemble three-dimensional (3D) micro-Petri dishes and can be utilized to sustain, monitor and deliver living biological components.

Weak Bond-Based Injectable and Stimuli Responsive Hydrogels for Biomedical Applications

PubMed Central

Ding, Xiaochu; Wang, Yadong

2017-01-01

Here we define hydrogels crosslinked by weak bonds as physical hydrogels. They possess unique features including reversible bonding, shear thinning and stimuli-responsiveness. Unlike covalently crosslinked hydrogels, physical hydrogels do not require triggers to initiate chemical reactions for in situ gelation. The drug can be fully loaded in a pre-formed hydrogel for delivery with minimal cargo leakage during injection. These benefits make physical hydrogels useful as delivery vehicles for applications in biomedical engineering. This review focuses on recent advances of physical hydrogels crosslinked by weak bonds: hydrogen bonds, ionic interactions, host-guest chemistry, hydrophobic interactions, coordination bonds and π-π stacking interactions. Understanding the principles and the state of the art of gels with these dynamic bonds may give rise to breakthroughs in many biomedical research areas including drug delivery and tissue engineering. PMID:29062484

High-throughput screening of chemicals as functional substitutes using structure-based classification models

EPA Science Inventory

Identifying chemicals that provide a specific function within a product, yet have minimal impact on the human body or environment, is the goal of most formulation chemists and engineers practicing green chemistry. We present a methodology to identify potential chemical functional...

Chemical Emergency Preparedness and Prevention Advisory: Ammonia

EPA Pesticide Factsheets

This advisory recommends ways Local Emergency Planning Committees (LEPCs) and chemical facilities can minimize risks from this extremely hazardous substance, especially when present in excess of its 500 pounds threshold planning quantity.

Aerospace toxicology overview: aerial application and cabin air quality.

PubMed

Chaturvedi, Arvind K

2011-01-01

Aerospace toxicology is a rather recent development and is closely related to aerospace medicine. Aerospace toxicology can be defined as a field of study designed to address the adverse effects of medications, chemicals, and contaminants on humans who fly within or outside the atmosphere in aviation or on space flights. The environment extending above and beyond the surface of the Earth is referred to as aerospace. The term aviation is frequently used interchangeably with aerospace. The focus of the literature review performed to prepare this paper was on aerospace toxicology-related subject matters, aerial application and aircraft cabin air quality. Among the important topics addressed are the following: · Aerial applications of agricultural chemicals, pesticidal toxicity, and exposures to aerially applied mixtures of chemicals and their associated formulating solvents/surfactants The safety of aerially encountered chemicals and the bioanalytical methods used to monitor exposures to some of them · The presence of fumes and smoke, as well as other contaminants that may generally be present in aircraft/space vehicle cabin air · And importantly, the toxic effects of aerially encountered contaminants, with emphasis on the degradation products of oils, fluids, and lubricants used in aircraft, and finally · Analytical methods used for monitoring human exposure to CO and HCN are addressed in the review, as are the signs and symptoms associated with exposures to these combustion gases. Although many agricultural chemical monitoring studies have been published, few have dealt with the occurrence of such chemicals in aircraft cabin air. However, agricultural chemicals do appear in cabin air; indeed, attempts have been made to establish maximum allowable concentrations for several of the more potentially toxic ones that are found in aircraft cabin air. In this article, I emphasize the need for precautionary measures to be taken to minimize exposures to aerially encountered chemicals, or aircraft cabin air contaminants and point out the need for future research to better address toxicological evaluation of aircraft-engine oil additives.

Inducible in vivo DNA footprints define sequences necessary for UV light activation of the parsley chalcone synthase gene.

PubMed Central

Schulze-Lefert, P; Dangl, J L; Becker-André, M; Hahlbrock, K; Schulz, W

1989-01-01

We began characterization of the protein--DNA interactions necessary for UV light induced transcriptional activation of the gene encoding chalcone synthase (CHS), a key plant defense enzyme. Three light dependent in vivo footprints appear on a 90 bp stretch of the CHS promoter with a time course correlated with the onset of CHS transcription. We define a minimal light responsive promoter by functional analysis of truncated CHS promoter fusions with a reporter gene in transient expression experiments in parsley protoplasts. Two of the three footprinted sequence 'boxes' reside within the minimal promoter. Replacement of 10 bp within either of these 'boxes' leads to complete loss of light responsiveness. We conclude that these sequences define the necessary cis elements of the minimal CHS promoter's light responsive element. One of the functionally defined 'boxes' is homologous to an element implicated in regulation of genes involved in photosynthesis. These data represent the first example in a plant defense gene of an induced change in protein--DNA contacts necessary for transcriptional activation. Also, our data argue strongly that divergent light induced biosynthetic pathways share common regulatory units. Images PMID:2566481

The Proportion of Minimally Verbal Children with Autism Spectrum Disorder in a Community-Based Early Intervention Programme

ERIC Educational Resources Information Center

Rose, V.; Trembath, D.; Keen, D.; Paynter, J.

2016-01-01

Background: Estimates of the proportion of children with autism spectrum disorder (ASD) who are minimally verbal vary from 25% to 35%. However, there is a lack of consensus in defining minimally verbal and few detailed reports of communication outcomes for these children following intervention. The aim of this study was to explore how minimally…

Understanding Definitions of Minimally Verbal across Instruments: Evidence for Subgroups within Minimally Verbal Children and Adolescents with Autism Spectrum Disorder

ERIC Educational Resources Information Center

Bal, Vanessa Hus; Katz, Terry; Bishop, Somer L.; Krasileva, Kate

2016-01-01

Background: Minimally verbal (MV) children with autism spectrum disorder (ASD) are often assumed to be profoundly cognitively impaired and excluded from analyses due to challenges completing standardized testing protocols. A literature aimed at increasing understanding of this subgroup is emerging; however, the many methods used to define MV…

COMPARISON OF CHEMICAL SCREENING AND RANKING APPROACHES: THE WASTE MINIMIZATION PRIORITIZATION TOOL VERSUS TOXIC EQUIVALENCY POTENTIALS

EPA Science Inventory

Chemical screening in the United States is often conducted using scoring and ranking methodologies. Linked models accounting for chemical fate, exposure, and toxicological effects are generally preferred in Europe and in product Life Cycle Assessment. For the first time, a compar...

Progress in High Throughput Exposure Assessment for Prioritizing Human Exposure to Environmental Chemicals (SRA)

EPA Science Inventory

For thousands of chemicals in commerce, there is little or no information about exposure or health and ecological effects. The US Environmental Protection Agency (USEPA) has ongoing research programs to develop and evaluate models that use the often minimal chemical information a...

Chemical Risk Assessment: Traditional vs Public Health ...

EPA Pesticide Factsheets

Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environmentally-induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices (Birnbaum, Burke, & Jones, 2016) for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Given these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. Chemical risk assessments

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

Rapid Induction of Cerebral Organoids From Human Induced Pluripotent Stem Cells Using a Chemically Defined Hydrogel and Defined Cell Culture Medium.

PubMed

Lindborg, Beth A; Brekke, John H; Vegoe, Amanda L; Ulrich, Connor B; Haider, Kerri T; Subramaniam, Sandhya; Venhuizen, Scott L; Eide, Cindy R; Orchard, Paul J; Chen, Weili; Wang, Qi; Pelaez, Francisco; Scott, Carolyn M; Kokkoli, Efrosini; Keirstead, Susan A; Dutton, James R; Tolar, Jakub; O'Brien, Timothy D

2016-07-01

Tissue organoids are a promising technology that may accelerate development of the societal and NIH mandate for precision medicine. Here we describe a robust and simple method for generating cerebral organoids (cOrgs) from human pluripotent stem cells by using a chemically defined hydrogel material and chemically defined culture medium. By using no additional neural induction components, cOrgs appeared on the hydrogel surface within 10-14 days, and under static culture conditions, they attained sizes up to 3 mm in greatest dimension by day 28. Histologically, the organoids showed neural rosette and neural tube-like structures and evidence of early corticogenesis. Immunostaining and quantitative reverse-transcription polymerase chain reaction demonstrated protein and gene expression representative of forebrain, midbrain, and hindbrain development. Physiologic studies showed responses to glutamate and depolarization in many cells, consistent with neural behavior. The method of cerebral organoid generation described here facilitates access to this technology, enables scalable applications, and provides a potential pathway to translational applications where defined components are desirable. Tissue organoids are a promising technology with many potential applications, such as pharmaceutical screens and development of in vitro disease models, particularly for human polygenic conditions where animal models are insufficient. This work describes a robust and simple method for generating cerebral organoids from human induced pluripotent stem cells by using a chemically defined hydrogel material and chemically defined culture medium. This method, by virtue of its simplicity and use of defined materials, greatly facilitates access to cerebral organoid technology, enables scalable applications, and provides a potential pathway to translational applications where defined components are desirable. ©AlphaMed Press.

Generation of enhanced definitive endoderm from human embryonic stem cells under an albumin/insulin-free and chemically defined condition.

PubMed

Qu, Su; Yan, Liang; Fang, Bo; Ye, Shoudong; Li, Ping; Ge, Shengyang; Wu, Jian; Qu, Di; Song, Houyan

2017-04-15

To enhance survival and generation of definitive endoderm cells from human embryonic stem cells in a simple and reproducible system. Definitive endoderm (DE) differentiation from human embryonic stem cells (hESCs) was induced under a chemical-defined condition withdrawn insulin supplement and serum albumin. We dissected influence of "alternative growth factors", WNT3A, BMP4 and bFGF in activin A-driven differentiation by detection of DE-associated genes expression and cell viability. Expression of DE-associated SOX17 and FOXA2 genes was analyzed by real time reverse transcription polymerase chain reaction (RT-PCR) and Western blot assays. Quantitative evaluation of DE efficiency was performed by flow cytometry analysis of CXCR4-expressed cell population. Cell viability during DE differentiation was analyzed by an Annexin V/PI double staining test. Supplementation with WNT3A, BMP4 or bFGF promoted DE generation in a dose- and time-dependent manner. Cell apoptosis elicited by activin A was significantly ameliorated by a cocktail with WNT3A, BMP4 and bFGF. This allowed for sustained cell viability without insulin-containing supplements, thereby indirectly improving the efficiency of DE generation. Therefore, the cocktail containing is optimal for efficient DE generation in the presence of activin A and an insulin/albumin-free condition. This optimal condition facilitates the balance between the productivity and the viability maintenance, and could be valuable for mass production of DE with minimal variation. Copyright © 2017 Elsevier Inc. All rights reserved.

Peptide assemblies: from cell scaffolds to immune adjuvants

NASA Astrophysics Data System (ADS)

Collier, Joel

2011-03-01

This talk will discuss two interrelated aspects of peptide self-assemblies in biological applications: their use as matrices for regenerative medicine, and their use as chemically defined adjuvants for directing immune responses against engineered antigens. In the first half of the presentation, the design of peptide self-assemblies as analogues for the extracellular matrix will be described, with a focus on self-assemblies displaying multiple different cell-binding peptides. We conducted multi-factorial investigations of peptide co-assemblies containing several different ligand-bearing peptides using statistical ``design of experiments'' (DoE). Using the DoE techniques of factorial experimentation and response surface modeling, we systematically explored how precise combinations of ligand-bearing peptides modulated endothelial cell growth, in the process finding interactions between ligands not previously appreciated. By investigating immune responses against the materials intended for tissue engineering applications, we discovered that the basic self-assembling peptides were minimally immunogenic or non-immunogenic, even when delivered in strong adjuvants. -But when they were appended to an appropriately restricted epitope peptide, these materials raised strong and persistent antibody responses. These responses were dependent on covalent conjugation between the epitope and self-assembling domains of the peptides, were mediated by T cells, and could be directed towards both peptide epitopes and conjugated protein antigens. In addition to their demonstrated utility as scaffolds for regenerative medicine, peptide self-assemblies may also be useful as chemically defined adjuvants for vaccines and immunotherapies. This work was funded by NIH/NIDCR (1 R21 DE017703-03), NIH/NIBIB (1 R01 EB009701-01), and NSF (CHE-0802286).

Analytical optimal controls for the state constrained addition and removal of cryoprotective agents

PubMed Central

Chicone, Carmen C.; Critser, John K.

2014-01-01

Cryobiology is a field with enormous scientific, financial and even cultural impact. Successful cryopreservation of cells and tissues depends on the equilibration of these materials with high concentrations of permeating chemicals (CPAs) such as glycerol or 1,2 propylene glycol. Because cells and tissues are exposed to highly anisosmotic conditions, the resulting gradients cause large volume fluctuations that have been shown to damage cells and tissues. On the other hand, there is evidence that toxicity to these high levels of chemicals is time dependent, and therefore it is ideal to minimize exposure time as well. Because solute and solvent flux is governed by a system of ordinary differential equations, CPA addition and removal from cells is an ideal context for the application of optimal control theory. Recently, we presented a mathematical synthesis of the optimal controls for the ODE system commonly used in cryobiology in the absence of state constraints and showed that controls defined by this synthesis were optimal. Here we define the appropriate model, analytically extend the previous theory to one encompassing state constraints, and as an example apply this to the critical and clinically important cell type of human oocytes, where current methodologies are either difficult to implement or have very limited success rates. We show that an enormous increase in equilibration efficiency can be achieved under the new protocols when compared to classic protocols, potentially allowing a greatly increased survival rate for human oocytes, and pointing to a direction for the cryopreservation of many other cell types. PMID:22527943

Optimization of PECVD Chamber Cleans Through Fundamental Studies of Electronegative Fluorinated Gas Discharges.

NASA Astrophysics Data System (ADS)

Langan, John

1996-10-01

The predominance of multi-level metalization schemes in advanced integrated circuit manufacturing has greatly increased the importance of plasma enhanced chemical vapor deposition (PECVD) and in turn in-situ plasma chamber cleaning. In order to maintain the highest throughput for these processes the clean step must be as short as possible. In addition, there is an increasing desire to minimize the fluorinated gas usage during the clean, while maximizing its efficiency, not only to achieve lower costs, but also because many of the gases used in this process are global warming compounds. We have studied the fundamental properties of discharges of NF_3, CF_4, and C_2F6 under conditions relevant to chamber cleaning in the GEC rf reference cell. Using electrical impedance analysis and optical emission spectroscopy we have determined that the electronegative nature of these discharges defines the optimal processing conditions by controlling the power coupling efficiency and mechanisms of power dissipation in the discharge. Examples will be presented where strategies identified by these studies have been used to optimize actual manufacturing chamber clean processes. (This work was performed in collaboration with Mark Sobolewski, National Institute of Standards and Technology, and Brian Felker, Air Products and Chemicals, Inc.)

Recycling-oriented characterization of plastic frames and printed circuit boards from mobile phones by electronic and chemical imaging.

PubMed

Palmieri, Roberta; Bonifazi, Giuseppe; Serranti, Silvia

2014-11-01

This study characterizes the composition of plastic frames and printed circuit boards from end-of-life mobile phones. This knowledge may help define an optimal processing strategy for using these items as potential raw materials. Correct handling of such a waste is essential for its further "sustainable" recovery, especially to maximize the extraction of base, rare and precious metals, minimizing the environmental impact of the entire process chain. A combination of electronic and chemical imaging techniques was thus examined, applied and critically evaluated in order to optimize the processing, through the identification and the topological assessment of the materials of interest and their quantitative distribution. To reach this goal, end-of-life mobile phone derived wastes have been systematically characterized adopting both "traditional" (e.g. scanning electronic microscopy combined with microanalysis and Raman spectroscopy) and innovative (e.g. hyperspectral imaging in short wave infrared field) techniques, with reference to frames and printed circuit boards. Results showed as the combination of both the approaches (i.e. traditional and classical) could dramatically improve recycling strategies set up, as well as final products recovery. Copyright © 2014 Elsevier Ltd. All rights reserved.

Water and Sediment Chemical Data and Data Summary for Samples Collected in 1999 and 2001 in the Goodpaster River Basin, Big Delta B-2 Quadrangle, Alaska

USGS Publications Warehouse

Wang, Bronwen; Gough, Larry; Wanty, Richard; Vohden, Jim; Crock, Jim; Day, Warren

2006-01-01

We report the chemical analysis for water and sediment collected from the Big Delta B-2 quadrangle. These data are part of a study located in the Big Delta B-2 quadrangle that focused on the integration of geology and bedrock geochemistry on with the biogeochemistry of water, sediments, soil, and vegetation. The discovery of the Pogo lode gold deposit in the northwest corner of the quadrangle was the impetus for this study. The study objectives were to create a geologic map, evaluate the bedrock geochemical influence on the geochemical signature of the surficial environment, and define landscape-level predevelopment geochemical baselines. Important to baseline development is an evaluation of what, if any, geochemical difference exists between the mineralized and non-mineralized areas within a watershed or between mineralized and non-mineralized watersheds. The analytic results for the bedrock, soils, and vegetation are reported elsewhere. Presented here, with minimal interpretation, is the analytic data for the water and sediment samples collected in the summers of 1999 and 2001, and a summary statistics of these analyses.

Citrus flush shoot ontogeny modulates biotic potential of Diaphorina citri.

PubMed

Cifuentes-Arenas, Juan Camilo; de Goes, António; de Miranda, Marcelo Pedreira; Beattie, George Andrew Charles; Lopes, Silvio Aparecido

2018-01-01

The biology and behaviour of the psyllid Diaphorina citri Kuwayama (Hemiptera: Sternorrhyncha: Liviidae), the major insect vector of bacteria associated with huanglongbing, have been extensively studied with respect to host preferences, thermal requirements, and responses to visual and chemical volatile stimuli. However, development of the psyllid in relation to the ontogeny of immature citrus flush growth has not been clearly defined or illustrated. Such information is important for determining the timing and frequency of measures used to minimize populations of the psyllid in orchards and spread of HLB. Our objective was to study how flush ontogeny influences the biotic potential of the psyllid. We divided citrus flush growth into six stages within four developmental phases: emergence (V1), development (V2 and V3), maturation (V4 and V5), and dormancy (V6). Diaphorina citri oviposition and nymph development were assessed on all flush stages in a temperature controlled room, and in a screen-house in which ambient temperatures varied. Our results show that biotic potential of Diaphorina citri is not a matter of the size or the age of the flushes (days after budbreak), but the developmental stage within its ontogeny. Females laid eggs on flush V1 to V5 only, with the time needed to commence oviposition increasing with the increasing in flush age. Stages V1, V2 and V3 were most suitable for oviposition, nymph survival and development, and adult emergence, which showed evidence of protandry. Flush shoots at emerging and developmental phases should be the focus of any chemical or biological control strategy to reduce the biotic potential of D. citri, to protect citrus tree from Liberibacter infection and to minimize HLB dissemination.

Citrus flush shoot ontogeny modulates biotic potential of Diaphorina citri

PubMed Central

de Goes, António; de Miranda, Marcelo Pedreira

2018-01-01

The biology and behaviour of the psyllid Diaphorina citri Kuwayama (Hemiptera: Sternorrhyncha: Liviidae), the major insect vector of bacteria associated with huanglongbing, have been extensively studied with respect to host preferences, thermal requirements, and responses to visual and chemical volatile stimuli. However, development of the psyllid in relation to the ontogeny of immature citrus flush growth has not been clearly defined or illustrated. Such information is important for determining the timing and frequency of measures used to minimize populations of the psyllid in orchards and spread of HLB. Our objective was to study how flush ontogeny influences the biotic potential of the psyllid. We divided citrus flush growth into six stages within four developmental phases: emergence (V1), development (V2 and V3), maturation (V4 and V5), and dormancy (V6). Diaphorina citri oviposition and nymph development were assessed on all flush stages in a temperature controlled room, and in a screen-house in which ambient temperatures varied. Our results show that biotic potential of Diaphorina citri is not a matter of the size or the age of the flushes (days after budbreak), but the developmental stage within its ontogeny. Females laid eggs on flush V1 to V5 only, with the time needed to commence oviposition increasing with the increasing in flush age. Stages V1, V2 and V3 were most suitable for oviposition, nymph survival and development, and adult emergence, which showed evidence of protandry. Flush shoots at emerging and developmental phases should be the focus of any chemical or biological control strategy to reduce the biotic potential of D. citri, to protect citrus tree from Liberibacter infection and to minimize HLB dissemination. PMID:29304052

Minimizing both dropped formulas and concepts in knowledge fusion

NASA Astrophysics Data System (ADS)

Grégoire, Éric

2006-04-01

In this paper, a new family of approaches to fuse inconsistent knowledge sources is introduced in a standard logical setting. They combine two preference criteria to arbitrate between conflicting information: the minimization of falsified formulas and the minimization of the number of the different atoms that are involved in those formulas. Although these criteria exhibit a syntactical flavor, the approaches are semantically-defined.

Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

ERIC Educational Resources Information Center

Wai, C. M.; Hutchinson, S. G.

1989-01-01

Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

Minimal impact, waterless decontamination technologies for improving food safety

USDA-ARS?s Scientific Manuscript database

Pathogen contamination of produce, meats, poultry, shellfish, and other foods remains an ongoing concern. Chemical sanitizers are widely employed for foods and food contact surfaces. However, there is growing interest in the development of minimal impact, waterless decontamination processes that wil...

Chemical Risk Assessment: Traditional vs Public Health Perspectives

PubMed Central

Axelrad, Daniel A.; Bahadori, Tina; Bussard, David; Cascio, Wayne E.; Deener, Kacee; Dix, David; Thomas, Russell S.; Kavlock, Robert J.; Burke, Thomas A.

2017-01-01

Preventing adverse health effects of environmental chemical exposure is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and effects of environmentally induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Considering these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. PMID:28520487

LEACHABILITY STUDIES OF TRACE METALS FROM DREDGED SEDIMENT

EPA Science Inventory

Long term leaching and migration of chemicals from improperly disposed sediments may result in environmental concerns. Results of laboratory studies show that leachate losses may be minimized by using chemical amendment and/or varying operational practices.

Laser speckle technique to study the effect of chemical pre-treatment on the quality of minimally processed apples

NASA Astrophysics Data System (ADS)

Minz, Preeti D.; Nirala, A. K.

2016-04-01

In the present study, the laser speckle technique has been used for the quality evaluation of chemically treated cut apples. Chemical pre-treatment includes 1% (w/v) solution of citric acid (CA), sodium chloride (SC), and a combination of CA and sodium chloride (CS). The variation in weight loss, respiration rate, total soluble solids (TSS), titratable acidity (TA), and absorbance of chemically treated cut apples stored at 5 °C was monitored for 11 d. The speckle grain size was calculated by an autocovariance method from the speckled images of freshly cut chemically treated apples. The effect of chemicals on TSS and the TA content variation of the cut apples were well correlated to the linear speckle grain size. Circular degree of polarization confirms the presence of a small scatterer and hence Rayleigh diffusion region. For all the treated cut apples, a decrease in the concentration of small particles nearly after the mid-period of storage results in the fast decay of circular degree of polarization. For non-invasive and fast analysis of the chemical constituent of fruits during minimal processing, the laser speckle can be practically used in the food industry.

On-line sulfur isotope analysis of organic material by direct combustion: Preliminary results and potential applications

USGS Publications Warehouse

Kester, C.L.; Rye, R.O.; Johnson, C.A.; Schwartz, C.H.; Holmes, C.H.

2001-01-01

Sulfur isotopes have received little attention in ecology studies because plant and animal materials typically have low sulfur concentrations (< 1 wt.%) necessitating labor-intensive chemical extraction prior to analysis. To address the potential of direct combustion of organic material in an elemental analyzer coupled with a mass spectrometer, we compared results obtained by direct combustion to results obtained by sulfur extraction with Eschka's mixture. Direct combustion of peat and animal tissue gave reproducibility of better than 0.5??? and on average, values are 0.8??? higher than values obtained by Eschka extraction. Successful direct combustion of organic material appears to be a function of sample matrix and sulfur concentration. Initial results indicate that direct combustion provides fast, reliable results with minimal preparation. Pilot studies underway include defining bear diets and examining fluctuations between freshwater and brackish water in coastal environments.

PLAN-TA9-2443(U), Rev. B Remediated Nitrate Salt (RNS) Surrogate Formulation and Testing Standard Procedure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, Geoffrey Wayne

2016-03-16

This document identifies scope and some general procedural steps for performing Remediated Nitrate Salt (RNS) Surrogate Formulation and Testing. This Test Plan describes the requirements, responsibilities, and process for preparing and testing a range of chemical surrogates intended to mimic the energetic response of waste created during processing of legacy nitrate salts. The surrogates developed are expected to bound1 the thermal and mechanical sensitivity of such waste, allowing for the development of process parameters required to minimize the risk to worker and public when processing this waste. Such parameters will be based on the worst-case kinetic parameters as derived frommore » APTAC measurements as well as the development of controls to mitigate sensitivities that may exist due to friction, impact, and spark. This Test Plan will define the scope and technical approach for activities that implement Quality Assurance requirements relevant to formulation and testing.« less

Drazepinone, a trisubstituted tetrahydronaphthofuroazepinone with herbicidal activity produced by Drechslera siccans.

PubMed

Evidente, Antonio; Andolfi, Anna; Vurro, Maurizio; Fracchiolla, Mariano; Zonno, Maria Chiara; Motta, Andrea

2005-03-01

When grown in a minimal-defined medium, a strain of Drechslera siccans, a pathogenic fungus isolated from seeds of Lolium perenne, produced phytotoxic metabolites. This strain is one of the best toxin producers among several grass pathogenic fungal strains collected and tested to find phytotoxins to be used as natural herbicides of monocot weeds. From the culture filtrates of D. siccans, we isolated a new phytotoxic trisubstituted naphthofuroazepinone, named drazepinone, and characterised it as a 3,5,12a-trimethyl-2,5,5a,12a-tetrahydro-1H-naphtho[2',3':4,5]furo[2,3-b]azepin-2-one. Assayed at 2 microg microl(-1) solution the novel metabolite proved to have broad-spectrum herbicidal properties, without antibacterial and antifungal activities, and low zootoxic activity. Its original chemical structure and the interesting biological properties make drazepinone a potential natural herbicide.

Limits on passivating defects in semiconductors: the case of Si edge dislocations.

PubMed

Chan, Tzu-Liang; West, D; Zhang, S B

2011-07-15

By minimizing the free energy while constraining dopant density, we derive a universal curve that relates the formation energy (E(form)) of doping and the efficiency of defect passivation in terms of segregation of dopants at defect sites. The universal curve takes the simple form of a Fermi-Dirac distribution. Our imposed constraint defines a chemical potential that assumes the role of "Fermi energy," which sets the thermodynamic limit on the E(form) required to overcome the effect of entropy such that dopant segregation at defects in semiconductors can occur. Using Si edge dislocation as an example, we show by first-principles calculations how to map the experimentally measurable passivation efficiency to our calculated E(form) by using the universal curve for typical n- and p-type substitutional dopants. We show that n-type dopants are ineffective. Among p-type dopants, B can satisfy the thermodynamic limit while improving electronic properties.

A rapid and versatile method for the isolation, purification and cryogenic storage of Schwann cells from adult rodent nerves

PubMed Central

Andersen, Natalia D.; Srinivas, Shruthi; Piñero, Gonzalo; Monje, Paula V.

2016-01-01

We herein developed a protocol for the rapid procurement of adult nerve-derived Schwann cells (SCs) that was optimized to implement an immediate enzymatic dissociation of fresh nerve tissue while maintaining high cell viability, improving yields and minimizing fibroblast and myelin contamination. This protocol introduces: (1) an efficient method for enzymatic cell release immediately after removal of the epineurium and extensive teasing of the nerve fibers; (2) an adaptable drop-plating method for selective cell attachment, removal of myelin debris, and expansion of the initial SC population in chemically defined medium; (3) a magnetic-activated cell sorting purification protocol for rapid and effective fibroblast elimination; and (4) an optional step of cryopreservation for the storage of the excess of cells. Highly proliferative SC cultures devoid of myelin and fibroblast growth were obtained within three days of nerve processing. Characterization of the initial, expanded, and cryopreserved cell products confirmed maintenance of SC identity, viability and growth rates throughout the process. Most importantly, SCs retained their sensitivity to mitogens and potential for differentiation even after cryopreservation. To conclude, this easy-to-implement and clinically relevant protocol allows for the preparation of expandable homogeneous SC cultures while minimizing time, manipulation of the cells, and exposure to culture variables. PMID:27549422

Determination of minimal clinically important change in early and advanced Parkinson's disease.

PubMed

Hauser, Robert A; Auinger, Peggy

2011-04-01

Two common primary efficacy outcome measures in Parkinson's disease (PD) are change in Unified Parkinson's Disease Rating Scale (UPDRS) scores in early PD and change in "off" time in patients with motor fluctuations. Defining the minimal clinically important change (MCIC) in these outcome measures is important to interpret the clinical relevance of changes observed in clinical trials and other situations. We analyzed data from 2 multicenter, placebo-controlled, randomized clinical trials of rasagiline; TEMPO studied 404 early PD subjects, and PRESTO studied 472 levodopa-treated subjects with motor fluctuations. An anchor-based approach using clinical global impression of improvement (CGI-I) was used to determine MCIC for UPDRS scores and daily "off" time. MCIC was defined as mean change in actively treated subjects rated minimally improved on CGI-I. Receiver operating characteristic (ROC) curves defined optimal cutoffs discriminating between changed and unchanged subjects. MCIC for improvement in total UPDRS score (parts I-III) in early PD was determined to be -3.5 points based on mean scores and -3.0 points based on ROC curves. In addition, we found an MCIC for reduction in "off" time of 1.0 hours as defined by mean reduction in "off" time in active treated subjects self-rated as minimally improved on CGI-I minus mean reduction in "off" time in placebo-treated subjects self-rated as unchanged (1.9-0.9 hours). We hypothesize that many methodological factors can influence determination of the MCIC, and a range of values is likely to emerge from multiple studies. Copyright © 2011 Movement Disorder Society.

Topical Backgrounder: How Safe Am I? Helping Communities Evaluate Chemical Risks

EPA Pesticide Factsheets

Part of the May 1999 Guides to Environmental Risk Management Series created by the National Safety Council. Explains how RMPs will help prevent emergency chemical releases, reduce risk from exposure to hazards, and minimize consequences.

How accurate is our clinical prediction of "minimal prostate cancer"?

PubMed

Leibovici, Dan; Shikanov, Sergey; Gofrit, Ofer N; Zagaja, Gregory P; Shilo, Yaniv; Shalhav, Arieh L

2013-07-01

Recommendations for active surveillance versus immediate treatment for low risk prostate cancer are based on biopsy and clinical data, assuming that a low volume of well-differentiated carcinoma will be associated with a low progression risk. However, the accuracy of clinical prediction of minimal prostate cancer (MPC) is unclear. To define preoperative predictors for MPC in prostatectomy specimens and to examine the accuracy of such prediction. Data collected on 1526 consecutive radical prostatectomy patients operated in a single center between 2003 and 2008 included: age, body mass index, preoperative prostate-specific antigen level, biopsy Gleason score, clinical stage, percentage of positive biopsy cores, and maximal core length (MCL) involvement. MPC was defined as < 5% of prostate volume involvement with organ-confined Gleason score < or = 6. Univariate and multivariate logistic regression analyses were used to define independent predictors of minimal disease. Classification and Regression Tree (CART) analysis was used to define cutoff values for the predictors and measure the accuracy of prediction. MPC was found in 241 patients (15.8%). Clinical stage, biopsy Gleason's score, percent of positive biopsy cores, and maximal involved core length were associated with minimal disease (OR 0.42, 0.1, 0.92, and 0.9, respectively). Independent predictors of MPC included: biopsy Gleason score, percent of positive cores and MCL (OR 0.21, 095 and 0.95, respectively). CART showed that when the MCL exceeded 11.5%, the likelihood of MPC was 3.8%. Conversely, when applying the most favorable preoperative conditions (Gleason < or = 6, < 20% positive cores, MCL < or = 11.5%) the chance of minimal disease was 41%. Biopsy Gleason score, the percent of positive cores and MCL are independently associated with MPC. While preoperative prediction of significant prostate cancer was accurate, clinical prediction of MPC was incorrect 59% of the time. Caution is necessary when implementing clinical data as selection criteria for active surveillance.

DECISION SUPPORT SYSTEM TO ENHANCE AND ENCOURAGE SUSTAINABLE CHEMICAL PROCESS DESIGN

EPA Science Inventory

There is an opportunity to minimize the potential environmental impacts (PEIs) of industrial chemical processes by providing process designers with timely data nad models elucidating environmentally favorable design options. The second generation of the Waste Reduction (WAR) algo...

Minimal measures for Euler-Lagrange flows on finite covering spaces

NASA Astrophysics Data System (ADS)

Wang, Fang; Xia, Zhihong

2016-12-01

In this paper we study the minimal measures for positive definite Lagrangian systems on compact manifolds. We are particularly interested in manifolds with more complicated fundamental groups. Mather’s theory classifies the minimal or action-minimizing measures according to the first (co-)homology group of a given manifold. We extend Mather’s notion of minimal measures to a larger class for compact manifolds with non-commutative fundamental groups, and use finite coverings to study the structure of these extended minimal measures. We also define action-minimizers and minimal measures in the homotopical sense. Our program is to study the structure of homotopical minimal measures by considering Mather’s minimal measures on finite covering spaces. Our goal is to show that, in general, manifolds with a non-commutative fundamental group have a richer set of minimal measures, hence a richer dynamical structure. As an example, we study the geodesic flow on surfaces of higher genus. Indeed, by going to the finite covering spaces, the set of minimal measures is much larger and more interesting.

Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine.

PubMed

Bédard, Anne-Catherine; Longstreet, Ashley R; Britton, Joshua; Wang, Yuran; Moriguchi, Hideki; Hicklin, Robert W; Green, William H; Jamison, Timothy F

2017-12-01

Minimizing the waste stream associated with the synthesis of active pharmaceutical ingredients (APIs) and commodity chemicals is of high interest within the chemical industry from an economic and environmental perspective. In exploring solutions to this area, we herein report a highly optimized and environmentally conscious continuous-flow synthesis of two APIs identified as essential medicines by the World Health Organization, namely diazepam and atropine. Notably, these approaches significantly reduced the E-factor of previously published routes through the combination of continuous-flow chemistry techniques, computational calculations and solvent minimization. The E-factor associated with the synthesis of atropine was reduced by 94-fold (about two orders of magnitude), from 2245 to 24, while the E-factor for the synthesis of diazepam was reduced by 4-fold, from 36 to 9. Copyright © 2017 Elsevier Ltd. All rights reserved.

Relation of perioperative deaths to hospital volume among patients undergoing pancreatic resection for malignancy.

PubMed Central

Lieberman, M D; Kilburn, H; Lindsey, M; Brennan, M F

1995-01-01

OBJECTIVE: The authors examined the effect of hospital and surgeon volume on perioperative mortality rates after pancreatic resection for the treatment of pancreatic cancer. METHODS: Discharge abstracts from 1972 patients who had undergone pancreaticoduodenectomy or total pancreatectomy for malignancy in New York State between 1984 and 1991 were obtained from the Statewide Planning and Research Cooperative System. Logistic regression analysis was used to determine the relationship between hospital and surgeon experience to perioperative outcome. RESULTS: More than 75% of patients underwent resection at minimal-volume (fewer than 10 cases) or low-volume (10-50 cases) centers (defined as hospitals in which a minimal number of resections were performed in a given year), and these hospitals represented 98% of the institutions treating peripancreatic cancer. The two high-volume hospitals (more than 81 cases) demonstrated a significantly lower perioperative mortality rate (4.0%) compared with the minimal- (21.8%) and low-volume (12.3%) hospitals (p < 0.001). The perioperative mortality rate was 15.5% for low-volume (fewer than 9 cases) surgeons (defined as surgeons who had performed a minimal number of resections in any hospital in a given year) (n = 687) compared with 4.7% for high-volume (more than 41 cases) pancreatic surgeons (n = 4) (p < 0.001). Logistic regression analysis demonstrated that perioperative death is significantly (p < 0.05) related to hospital volume, but the surgeon's experience is not significantly related to perioperative deaths when hospital volume is controlled. CONCLUSIONS: These data support a defined minimum hospital experience for elective pancreatectomy for malignancy to minimize perioperative deaths. PMID:7487211

DNASynth: a software application to optimization of artificial gene synthesis

NASA Astrophysics Data System (ADS)

Muczyński, Jan; Nowak, Robert M.

2017-08-01

DNASynth is a client-server software application in which the client runs in a web browser. The aim of this program is to support and optimize process of artificial gene synthesizing using Ligase Chain Reaction. Thanks to LCR it is possible to obtain DNA strand coding defined by user peptide. The DNA sequence is calculated by optimization algorithm that consider optimal codon usage, minimal energy of secondary structures and minimal number of required LCR. Additionally absence of sequences characteristic for defined by user set of restriction enzymes is guaranteed. The presented software was tested on synthetic and real data.

Semiautomated Motility Assay For Determining Toxicity

NASA Technical Reports Server (NTRS)

Noever, David A.; Cronise, Raymond

1996-01-01

Improved method of assessing toxicities of various substances based on observation of effects of those substances on motilities of manageably small number of cells of protozoan species Tetrahema pyriformis. Provides repeatable, standardized tests with minimal handling by technicians and with minimal exposure of technicians to chemicals. Rapid and economical alternative to Draize test.

Gap-minimal systems of notations and the constructible hierarchy

NASA Technical Reports Server (NTRS)

Lucian, M. L.

1972-01-01

If a constructibly countable ordinal alpha is a gap ordinal, then the order type of the set of index ordinals smaller than alpha is exactly alpha. The gap ordinals are the only points of discontinuity of a certain ordinal-valued function. The notion of gap minimality for well ordered systems of notations is defined, and the existence of gap-minimal systems of notations of arbitrarily large constructibly countable length is established.

Minimally Invasive Mitral Valve Surgery III

PubMed Central

Lehr, Eric J.; Guy, T. Sloane; Smith, Robert L.; Grossi, Eugene A.; Shemin, Richard J.; Rodriguez, Evelio; Ailawadi, Gorav; Agnihotri, Arvind K.; Fayers, Trevor M.; Hargrove, W. Clark; Hummel, Brian W.; Khan, Junaid H.; Malaisrie, S. Chris; Mehall, John R.; Murphy, Douglas A.; Ryan, William H.; Salemi, Arash; Segurola, Romualdo J.; Smith, J. Michael; Wolfe, J. Alan; Weldner, Paul W.; Barnhart, Glenn R.; Goldman, Scott M.; Lewis, Clifton T. P.

2016-01-01

Abstract Minimally invasive mitral valve operations are increasingly common in the United States, but robotic-assisted approaches have not been widely adopted for a variety of reasons. This expert opinion reviews the state of the art and defines best practices, training, and techniques for developing a successful robotics program. PMID:27662478

POLLUTION BALANCE: A NEW METHODOLOGY FOR MINIMIZING WASTE PRODUCTION IN MANUFACTURING PROCESSES.

EPA Science Inventory

A new methodolgy based on a generic pollution balance equation, has been developed for minimizing waste production in manufacturing processes. A "pollution index," defined as the mass of waste produced per unit mass of a product, has been introduced to provide a quantitative meas...

Storage Optimization of Educational System Data

ERIC Educational Resources Information Center

Boja, Catalin

2006-01-01

There are described methods used to minimize data files dimension. There are defined indicators for measuring size of files and databases. The storage optimization process is based on selecting from a multitude of data storage models the one that satisfies the propose problem objective, maximization or minimization of the optimum criterion that is…

A Defense of Semantic Minimalism

ERIC Educational Resources Information Center

Kim, Su

2012-01-01

Semantic Minimalism is a position about the semantic content of declarative sentences, i.e., the content that is determined entirely by syntax. It is defined by the following two points: "Point 1": The semantic content is a complete/truth-conditional proposition. "Point 2": The semantic content is useful to a theory of…

Evaluation of the efficiency and safety in cosmetic products.

PubMed

Uckaya, Meryem; Uckaya, Fatih; Demir, Nazan; Demir, Yasar

2016-02-29

Chemicals used in cosmetics have to interact with enzymes for beneficial or destroy purpose after they enter in our body. Active sections of enzymes that catalyze reactions have three dimensions and they are active optically. When these limitations of catalytic sections are considered, it may be considered that defining geometric specifications of chemical materials and functional groups they contain may contribute on safety evaluations of cosmetic products. In this study, defining similarities and differences of geometric structures of chemicals that are prohibited to be used in cosmetic products and chemical that are allowed to be used by using group theory and analyze of functional groups that are often encountered in these chemicals are aimed. Molecule formulas related to chemical material of, 276 pieces chemicals that are prohibited to be used in cosmetic products and 65 pieces chemicals that are allowed, are used as the material. Two and three-dimension structures of these formulas are drawn and types and quantity of functional groups they contain are defined. And as a method, freeware (Free Trial) version of "Chem-BioOffice Ultra 13.0 Suite" chemical drawing program to draw two and three-dimension of formulas, "Campus-Licensed" version that are provided for use by our university of "Autodesk 3DS Max" for three-dimension drawings are used. In order to analyze geometric specifications of drawn molecules according to Group Theory and define type and quantity of available functional groups, Excel applications developed by Prof. Dr. Yaşar Demir are used. Copyright © 2016 Elsevier B.V. All rights reserved.

A Probablistic Diagram to Guide Chemical Design with ...

EPA Pesticide Factsheets

Toxicity is a concern with many chemicals currently in commerce, and with new chemicals that are introduced each year. The standard approach to testing chemicals is to run studies in laboratory animals (e.g. rats, mice, dogs), but because of the expense of these studies and concerns for animal welfare, few chemicals besides pharmaceuticals and pesticides are fully tested. Over the last decade there have been significant developments in the field of computational toxicology which combines in vitro tests and computational models. The ultimate goal of this ?field is to test all chemicals in a rapid, cost effective manner with minimal use of animals. One of the simplest measures of toxicity is provided by high-throughput in vitro cytotoxicity assays, which measure the concentration of a chemical that kills particular types of cells. Chemicals that are cytotoxic at low concentrations tend to be more toxic to animals than chemicals that are less cytotoxic. We employed molecular characteristics derived from density functional theory (DFT) and predicted values of log(octanol-water partition coe?fficient) (logP)to construct a design variable space, and built a predictive model for cytotoxicity using a Naive Bayesian algorithm. External evaluation showed that the area under the curve (AUC) for the receiver operating characteristic (ROC) of the model to be 0.81. Using this model, we provide design rules to help synthetic chemists minimize the chance that a newly synthesize

Complications of Minimally Invasive Cosmetic Procedures: Prevention and Management

PubMed Central

Levy, Lauren L; Emer, Jason J

2012-01-01

Over the past decade, facial rejuvenation procedures to circumvent traditional surgery have become increasingly popular. Office-based, minimally invasive procedures can promote a youthful appearance with minimal downtime and low risk of complications. Injectable botulinum toxin (BoNT), soft-tissue fillers, and chemical peels are among the most popular non-invasive rejuvenation procedures, and each has unique applications for improving facial aesthetics. Despite the simplicity and reliability of office-based procedures, complications can occur even with an astute and experienced injector. The goal of any procedure is to perform it properly and safely; thus, early recognition of complications when they do occur is paramount in dictating prevention of long-term sequelae. The most common complications from BoNT and soft-tissue filler injection are bruising, erythema and pain. With chemical peels, it is not uncommon to have erythema, irritation and burning. Fortunately, these side effects are normally transient and have simple remedies. More serious complications include muscle paralysis from BoNT, granuloma formation from soft-tissue filler placement and scarring from chemical peels. Thankfully, these complications are rare and can be avoided with excellent procedure technique, knowledge of facial anatomy, proper patient selection, and appropriate pre- and post-skin care. This article reviews complications of office-based, minimally invasive procedures, with emphasis on prevention and management. Practitioners providing these treatments should be well versed in this subject matter in order to deliver the highest quality care. PMID:23060707

Project on Advanced Systems and Concepts for Countering Weapons of Mass Destruction (PASCC)

DTIC Science & Technology

2015-09-01

Proliferation of weapons of mass destruction (WMD, defined as nuclear, chemical , and biological) and weapons of mass effect (WME, defined as other high... Chemical Weapons • Scoping Study for a U.S.-Israel Strategic Dialogued 5 • U.S.-India Strategic Dialogue • Implications of Indian Tactical...of Chemical Weapons : Strategic Dialogue, Research, and Report Performer: Arizona State University (ASU) Principal Investigator: Orde Kittrie Cost

IMPROVING THE ENVIRONMENTAL PERFORMANCE OF CHEMICAL PROCESSES THROUGH THE USE OF INFORMATION TECHNOLOGY

EPA Science Inventory

Efforts are currently underway at the USEPA to develop information technology applications to improve the environmental performance of the chemical process industry. These efforts include the use of genetic algorithms to optimize different process options for minimal environmenta...

Photoenhanced toxicity of oil to larval fish - abstract

EPA Science Inventory

Photoenhanced toxicity is the increase in the toxicity of a chemical in the presence of ultraviolet light (UV), compared to toxicity elicited under conditions of minimal UV. A variety of oil products, weathered and chemically dispersed oils, and specific polycyclic aromatic compo...

A corpuscular picture of electrons in chemical bond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ando, Koji

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with “floating and breathing” degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.

Mission Connect Mild TBI Translational Research Consortium

DTIC Science & Technology

2009-08-01

and only minimally effective in-vivo. Initially, we identified carbon nanomaterials as potent antioxidants using a chemical ORAC assay. We...radical absorbency capacity ( ORAC ) assay using a chemical source for the oxygen radical (,′-azodiisobutyramidine dihydrochloride) (Table 1). We...nanomaterials determined with a chemically based ORAC assay.a Nanomaterial Trolox Equivalents (TE) Trolox Mass Equivalents (TME) p-SWCNT 14046 5.02

Occurrence and exposures to disinfectants and disinfection by-products

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cumming, R.B.; Jolley, R.L.

1992-12-31

Disinfection by-products are associated with all chemical disinfectants. The concentration and toxic nature of the disinfection byproducts (DBPs) is a direct function of the chemical nature of the disinfectant itself and/or of the chemical reactions of the disinfectant with reaction substrates in the water, especially organic constituents. A principal advantage of biological and physical water treatment processes, such as filtration, is the lack of chemical reactions producing disinfectant-related DBPs. The use of the highest quality source water available is important for minimization of DBP formation. In lieu of such high quality water, improvement of water quality by removal of DBPmore » precursors through filtration or other means before application of chemical disinfectants is important. Most, if not all, water treatment experts are aware of these simplistic axioms. In view of the increasing knowledge being developed concerning DBPs including the identification of ``new`` DBPs, prudence dictates minimization of DBP formation. Wholesome drinking water is perhaps the biggest economic bargain available to consumers. The cost-effectiveness of water quality improvement should be evaluated with that in mind.« less

Occurrence and exposures to disinfectants and disinfection by-products

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cumming, R.B.; Jolley, R.L.

1992-01-01

Disinfection by-products are associated with all chemical disinfectants. The concentration and toxic nature of the disinfection byproducts (DBPs) is a direct function of the chemical nature of the disinfectant itself and/or of the chemical reactions of the disinfectant with reaction substrates in the water, especially organic constituents. A principal advantage of biological and physical water treatment processes, such as filtration, is the lack of chemical reactions producing disinfectant-related DBPs. The use of the highest quality source water available is important for minimization of DBP formation. In lieu of such high quality water, improvement of water quality by removal of DBPmore » precursors through filtration or other means before application of chemical disinfectants is important. Most, if not all, water treatment experts are aware of these simplistic axioms. In view of the increasing knowledge being developed concerning DBPs including the identification of new'' DBPs, prudence dictates minimization of DBP formation. Wholesome drinking water is perhaps the biggest economic bargain available to consumers. The cost-effectiveness of water quality improvement should be evaluated with that in mind.« less

Assessment and management of chemical exposure in the Mohs laboratory.

PubMed

Gunson, Todd H; Smith, Harvey R; Vinciullo, Carl

2011-01-01

The correct handling, storage, and disposal of chemicals used in the processing of tissue for Mohs micrographic surgery are essential. To identify the chemicals involved in the preparation of Mohs frozen sections and assess the associated occupational health risks. To quantify exposure levels of hazardous chemicals and ensure that they are minimized. A risk assessment form was completed for each chemical. Atmospheric sampling was performed at our previous laboratory for formaldehyde and volatile organic compounds. These data were used in the design of our new facility, where testing was repeated. Twenty-five chemicals were identified. Ten were classified as hazardous substances, 10 were flammable, six had specific disposal requirements, four were potential carcinogens, and three were potential teratogens. Formaldehyde readings at our previous laboratory were up to eight times the national exposure standard. Testing at the new laboratory produced levels well below the exposure standards. Chemical exposure within the Mohs laboratory can present a significant occupational hazard. Acutely toxic and potentially carcinogenic formaldehyde was found at high levels in a relatively standard laboratory configuration. A laboratory can be designed with a combination of physical environment and operational protocols that minimizes hazards and creates a safe working environment. © 2010 by the American Society for Dermatologic Surgery, Inc.

Vancomycin tolerance in enterococci.

PubMed

Saribas, Suat; Bagdatli, Yasar

2004-11-01

Tolerance can be defined as the ability of bacteria to grow in the presence of high concentrations of bactericide antimicrobics, so that the killing action of the drug is avoided but the minimal inhibitory concentration (MIC) remains the same. We investigated vancomycin tolerance in the Enterococcus faecium and Enterococcus faecalis strains isolated from different clinical specimens. Vancomycin was obtained from Sigma Chemical Co. We studied 100 enterococci strains. Fifty-six and 44 of Enterococcus strains were idendified as E. feacalis and E. faecium, respectively. To determine MICs and minimal bactericidal concentration (MBC), we inoculated strains from an overnight agar culture to Muller-Hinton broth and incubated them for 4-6 h at 37 degrees C with shaking to obtain a logarithmic phase culture. The inoculum was controlled by performing a colony count for each test. We determined MBC values and MBC/MIC ratios to study tolerance to vancomycin. Vancomycin tolerance was defined as a high MBC value and an MBC/MIC ratio > or =32. Fifty-six and 44 of the Enterococcus strains were identified as E. faecium and E. faecalis, respectively. Thirty-one E. faecium and 48 E. faecalis were found to be susceptible to vancomycin and these susceptible strains were included in this study. The MICs of susceptible strains ranged from < or =1 to 4 mg/l, the MBCs were > or =512 mg/l. Tolerance was detected in all E. faecalis and E. faecium strains. The standard E. faecalis 21913 strain also exhibited tolerance according to the high MBC value and the MBC/MIC ratio. We defined the tolerant strains as having no bactericidal effect and MBC/MIC > or =32. We found that a 100% tolerance was present in susceptible strains. One of the hypotheses for tolerance is that tolerant cells fail to mobilize or create the autolysins needed for enlargement and division. Our data suggests that tolerance may compromise glycopeptide therapy of serious enterococci infections. To add an aminoglycoside to the glycopeptide therapy unless MBCs are unavailable can be useful in the effective treatment of serious Enterococcus infections.

Ca, Sr, O and D isotope approach to defining the chemical evolution of hydrothermal fluids: example from Long Valley, CA, USA

USGS Publications Warehouse

Brown, Shaun T.; Kennedy, B. Mack; DePaolo, Donald J.; Hurwitz, Shaul; Evans, William C.

2013-01-01

We present chemical and isotopic data for fluids, minerals and rocks from the Long Valley meteoric-hydrothermal system. The samples encompass the presumed hydrothermal upwelling zone in the west moat of the caldera, the Casa Diablo geothermal field, and a series of wells defining a nearly linear, ∼16 km long, west-to-east trend along the likely fluid flow path. Fluid samples were analyzed for the isotopes of water, Sr, and Ca, the concentrations of major cations and anions, alkalinity, and total CO2. Water isotope data conform to trends documented in earlier studies, interpreted as indicating a single hydrothermal fluid mixing with local groundwater. Sr isotopes show subtle changes along the flow path, which requires rapid fluid flow and minimal reaction between the channelized fluids and the wallrocks. Sr and O isotopes are used to calculate fracture spacing using a dual porosity model. Calculated fracture spacing and temperature data for hydrothermal fluids indicate the system is (approximately) at steady-state. Correlated variations among total CO2, and the concentration and isotopic composition of Ca suggest progressive fluid degassing (loss of CO2), which drives calcite precipitation as the fluid flows west-to-east and cools. The shifts in Ca isotopes require that calcite precipitated at temperatures of 150–180 °C is fractionated by ca. −0.3‰ to −0.5‰ relative to aqueous species. Our data are the first evidence that Ca isotopes undergo kinetic fractionation at high temperatures (>100 °C) and can be used to trace calcite precipitation along hydrothermal fluid flow paths.

Has Chemical Education Reached Equilibrium?

NASA Astrophysics Data System (ADS)

Moore, John W.

1997-06-01

The other day I got to thinking about whether something akin to Le Chatelier's principle operates in chemical education. That is, whenever someone alters the conditions under which we interact with students, there is a shift in the system that attempts to minimize or counteract the change.

Identifying chemicals that are planetary boundary threats.

PubMed

MacLeod, Matthew; Breitholtz, Magnus; Cousins, Ian T; de Wit, Cynthia A; Persson, Linn M; Rudén, Christina; McLachlan, Michael S

2014-10-07

Rockström et al. proposed a set of planetary boundaries that delimit a "safe operating space for humanity". Many of the planetary boundaries that have so far been identified are determined by chemical agents. Other chemical pollution-related planetary boundaries likely exist, but are currently unknown. A chemical poses an unknown planetary boundary threat if it simultaneously fulfills three conditions: (1) it has an unknown disruptive effect on a vital Earth system process; (2) the disruptive effect is not discovered until it is a problem at the global scale, and (3) the effect is not readily reversible. In this paper, we outline scenarios in which chemicals could fulfill each of the three conditions, then use the scenarios as the basis to define chemical profiles that fit each scenario. The chemical profiles are defined in terms of the nature of the effect of the chemical and the nature of exposure of the environment to the chemical. Prioritization of chemicals in commerce against some of the profiles appears feasible, but there are considerable uncertainties and scientific challenges that must be addressed. Most challenging is prioritizing chemicals for their potential to have a currently unknown effect on a vital Earth system process. We conclude that the most effective strategy currently available to identify chemicals that are planetary boundary threats is prioritization against profiles defined in terms of environmental exposure combined with monitoring and study of the biogeochemical processes that underlie vital Earth system processes to identify currently unknown disruptive effects.

Food processing by high hydrostatic pressure.

PubMed

Yamamoto, Kazutaka

2017-04-01

High hydrostatic pressure (HHP) process, as a nonthermal process, can be used to inactivate microbes while minimizing chemical reactions in food. In this regard, a HHP level of 100 MPa (986.9 atm/1019.7 kgf/cm 2 ) and more is applied to food. Conventional thermal process damages food components relating color, flavor, and nutrition via enhanced chemical reactions. However, HHP process minimizes the damages and inactivates microbes toward processing high quality safe foods. The first commercial HHP-processed foods were launched in 1990 as fruit products such as jams, and then some other products have been commercialized: retort rice products (enhanced water impregnation), cooked hams and sausages (shelf life extension), soy sauce with minimized salt (short-time fermentation owing to enhanced enzymatic reactions), and beverages (shelf life extension). The characteristics of HHP food processing are reviewed from viewpoints of nonthermal process, history, research and development, physical and biochemical changes, and processing equipment.

Chemical energy storage: Part of a systemic solution

NASA Astrophysics Data System (ADS)

Schlögl, Robert

2017-07-01

This paper is a primer into concepts and opportunities of chemical energy storage. Starting from the quest for decarbonisation we reveal the possibilities of chemical energy storage. We briefly discuss the critical role of catalysis as enabling technology. We concentrate on options of large-scale production of chemicals from CO2 and green hydrogen. We discuss one potential application of fueling future combustion engines that could run with minimal regulated emissions without exhaust purifications and legal tricks.

Rigorous force field optimization principles based on statistical distance minimization

DOE PAGES

Vlcek, Lukas; Chialvo, Ariel A.

2015-10-12

We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. Here we exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of themore » approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.« less

Minimally invasive abdominal surgery: lux et veritas past, present, and future.

PubMed

Harrell, Andrew G; Heniford, B Todd

2005-08-01

Laparoscopic surgery has developed out of multiple technology innovations and the desire to see beyond the confines of the human body. As the instrumentation became more advanced, the application of this technique followed. By revisiting the historical developments that now define laparoscopic surgery, we can possibly foresee its future. A Medline search was performed of all the English-language literature. Further references were obtained through cross-referencing the bibliography cited in each work and using books from the authors' collection. Minimally invasive surgery is becoming important in almost every facet of abdominal surgery. Optical improvements, miniaturization, and robotic technology continue to define the frontier of minimally invasive surgery. Endoluminal resection surgery, image-guided surgical navigation, and remotely controlled robotics are not far from becoming reality. These and advances yet to be described will change laparoscopic surgery just as the electric light bulb did over 100 years ago.

Rapid computation of chemical equilibrium composition - An application to hydrocarbon combustion

NASA Technical Reports Server (NTRS)

Erickson, W. D.; Prabhu, R. K.

1986-01-01

A scheme for rapidly computing the chemical equilibrium composition of hydrocarbon combustion products is derived. A set of ten governing equations is reduced to a single equation that is solved by the Newton iteration method. Computation speeds are approximately 80 times faster than the often used free-energy minimization method. The general approach also has application to many other chemical systems.

Secondary structure model of the RNA recognized by the reverse transcriptase from the R2 retrotransposable element.

PubMed Central

Mathews, D H; Banerjee, A R; Luan, D D; Eickbush, T H; Turner, D H

1997-01-01

RNA transcripts corresponding to the 250-nt 3' untranslated region of the R2 non-LTR retrotransposable element are recognized by the R2 reverse transcriptase and are sufficient to serve as templates in the target DNA-primed reverse transcription (TPRT) reaction. The R2 protein encoded by the Bombyx mori R2 can recognize this region from both the B. mori and Drosophila melanogaster R2 elements even though these regions show little nucleotide sequence identity. A model for the RNA secondary structure of the 3' untranslated region of the D. melanogaster R2 retrotransposon was developed by sequence comparison of 10 species aided by free energy minimization. Chemical modification experiments are consistent with this prediction. A secondary structure model for the 3' untranslated region of R2 RNA from the R2 element from B. mori was obtained by a combination of chemical modification data and free energy minimization. These two secondary structure models, found independently, share several common sites. This study shows the utility of combining free energy minimization, sequence comparison, and chemical modification to model an RNA secondary structure. PMID:8990394

Effects of Meditation on Anxiety and Chemical Dependency.

ERIC Educational Resources Information Center

Wong, Martin R.; And Others

1981-01-01

Studied a non-self-selected sample of chemically dependent people instructed in meditation techniques. Differences established upon training termination were no longer evident in the instructed group after six months. Subjects who reported continuing at least minimal meditative practices, however, showed differences in social adjustment, work…

Exploiting enhanced non-testing approaches to meet the needs for sustainable chemistry

EPA Science Inventory

Sustainable chemistry is the design and use of chemicals that minimize impacts to human health, ecosystems and the environment. To assess sustainability, chemicals must be evaluated not only for their toxicity to humans and other species, but also for environmental persistence an...

Apparatus and method for extraction of chemicals from aquifer remediation effluent water

DOEpatents

McMurtrey, Ryan D.; Ginosar, Daniel M.; Moor, Kenneth S.; Shook, G. Michael; Moses, John M.; Barker, Donna L.

2002-01-01

An apparatus and method for extraction of chemicals from an aquifer remediation aqueous effluent are provided. The extraction method utilizes a critical fluid for separation and recovery of chemicals employed in remediating aquifers contaminated with hazardous organic substances, and is particularly suited for separation and recovery of organic contaminants and process chemicals used in surfactant-based remediation technologies. The extraction method separates and recovers high-value chemicals from the remediation effluent and minimizes the volume of generated hazardous waste. The recovered chemicals can be recycled to the remediation process or stored for later use.

Method and system for extraction of chemicals from aquifer remediation effluent water

DOEpatents

McMurtrey, Ryan D.; Ginosar, Daniel M.; Moor, Kenneth S.; Shook, G. Michael; Barker, Donna L.

2003-01-01

A method and system for extraction of chemicals from an groundwater remediation aqueous effluent are provided. The extraction method utilizes a critical fluid for separation and recovery of chemicals employed in remediating groundwater contaminated with hazardous organic substances, and is particularly suited for separation and recovery of organic contaminants and process chemicals used in surfactant-based remediation technologies. The extraction method separates and recovers high-value chemicals from the remediation effluent and minimizes the volume of generated hazardous waste. The recovered chemicals can be recycled to the remediation process or stored for later use.

Blending Multiple Nitrogen Dioxide Data Sources for Neighborhood Estimates of Long-Term Exposure for Health Research.

PubMed

Hanigan, Ivan C; Williamson, Grant J; Knibbs, Luke D; Horsley, Joshua; Rolfe, Margaret I; Cope, Martin; Barnett, Adrian G; Cowie, Christine T; Heyworth, Jane S; Serre, Marc L; Jalaludin, Bin; Morgan, Geoffrey G

2017-11-07

Exposure to traffic related nitrogen dioxide (NO 2 ) air pollution is associated with adverse health outcomes. Average pollutant concentrations for fixed monitoring sites are often used to estimate exposures for health studies, however these can be imprecise due to difficulty and cost of spatial modeling at the resolution of neighborhoods (e.g., a scale of tens of meters) rather than at a coarse scale (around several kilometers). The objective of this study was to derive improved estimates of neighborhood NO 2 concentrations by blending measurements with modeled predictions in Sydney, Australia (a low pollution environment). We implemented the Bayesian maximum entropy approach to blend data with uncertainty defined using informative priors. We compiled NO 2 data from fixed-site monitors, chemical transport models, and satellite-based land use regression models to estimate neighborhood annual average NO 2 . The spatial model produced a posterior probability density function of estimated annual average concentrations that spanned an order of magnitude from 3 to 35 ppb. Validation using independent data showed improvement, with root mean squared error improvement of 6% compared with the land use regression model and 16% over the chemical transport model. These estimates will be used in studies of health effects and should minimize misclassification bias.

A critical evaluation of random copolymer mimesis of homogeneous antimicrobial peptides.

PubMed

Hu, Kan; Schmidt, Nathan W; Zhu, Rui; Jiang, Yunjiang; Lai, Ghee Hwee; Wei, Gang; Palermo, Edmund F; Kuroda, Kenichi; Wong, Gerard C L; Yang, Lihua

2013-01-01

Polymeric synthetic mimics of antimicrobial peptides (SMAMPs) have recently demonstrated similar antimicrobial activity as natural antimicrobial peptides (AMPs) from innate immunity. This is surprising, since polymeric SMAMPs are heterogeneous in terms of chemical structure (random sequence) and conformation (random coil), in contrast to defined amino acid sequence and intrinsic secondary structure. To understand this better, we compare AMPs with a 'minimal' mimic, a well characterized family of polydisperse cationic methacrylate-based random copolymer SMAMPs. Specifically, we focus on a comparison between the quantifiable membrane curvature generating capacity, charge density, and hydrophobicity of the polymeric SMAMPs and AMPs. Synchrotron small angle x-ray scattering (SAXS) results indicate that typical AMPs and these methacrylate SMAMPs generate similar amounts of membrane negative Gaussian curvature (NGC), which is topologically necessary for a variety of membrane-destabilizing processes. Moreover, the curvature generating ability of SMAMPs is more tolerant of changes in the lipid composition than that of natural AMPs with similar chemical groups, consistent with the lower specificity of SMAMPs. We find that, although the amount of NGC generated by these SMAMPs and AMPs are similar, the SMAMPs require significantly higher levels of hydrophobicity and cationic charge to achieve the same level of membrane deformation. We propose an explanation for these differences, which has implications for new synthetic strategies aimed at improved mimesis of AMPs.

Food choice as a key management strategy for functional gastrointestinal symptoms.

PubMed

Gibson, Peter R; Shepherd, Susan J

2012-05-01

Recognition of food components that induce functional gut symptoms in patient's functional bowel disorders (FBD) has been challenging. Food directly or indirectly provides considerable afferent input into the enteric nervous system. There is an altered relationship between the afferent input and perception/efferent response in FBD. Defining the nature of food-related stimuli may provide a means of minimizing such an input and gut symptoms. Using this premise, reducing the intake of FODMAPs (fermentable oligo-, di-, and mono-saccharides and polyols)--poorly absorbed short-chain carbohydrates that, by virtue of their small molecular size and rapid fermentability, will distend the intestinal lumen with liquid and gas--improves symptoms in the majority of patients. Well-developed methodologies to deliver the diet via dietician-led education are available. Another abundant source of afferent input is natural and added food chemicals (such as salicylates, amines, and glutamates). Studies are needed to assess the efficacy of the low food chemical dietary approach. A recent placebo-controlled trial of FODMAP-poor gluten provided the first valid evidence that non-celiac gluten intolerance might actually exist, but its prevalence and underlying mechanisms require elucidation. Food choice via the low FODMAP and potentially other dietary strategies is now a realistic and efficacious therapeutic approach for functional gut symptoms.

A review of the neurotoxicity risk of selected hydrocarbon fuels.

PubMed

Ritchie, G D; Still, K R; Alexander, W K; Nordholm, A F; Wilson, C L; Rossi, J; Mattie, D R

2001-01-01

Over 1.3 million civilian and military personnel are occupationally exposed to hydrocarbon fuels, emphasizing gasoline, jet fuel, diesel fuel, or kerosene. These exposures may occur acutely or chronically to raw fuel, vapor, aerosol, or fuel combustion exhaust by dermal, respiratory inhalation, or oral ingestion routes, and commonly occur concurrently with exposure to other chemicals and stressors. Hydrocarbon fuels are complex mixtures of 150-260+ aliphatic and aromatic hydrocarbon compounds containing varying concentrations of potential neurotoxicants including benzene, n-hexane, toluene, xylenes, naphthalene, and certain n-C9-C12 fractions (n-propylbenzene, trimethylbenzene isomers). Due to their natural petroleum base, the chemical composition of different hydrocarbon fuels is not defined, and the fuels are classified according to broad performance criteria such as flash and boiling points, complicating toxicological comparisons. While hydrocarbon fuel exposures occur typically at concentrations below permissible exposure limits for their constituent chemicals, it is unknown whether additive or synergistic interactions may result in unpredicted neurotoxicity. The inclusion of up to six performance additives in existing fuel formulations presents additional neurotoxicity challenge. Additionally, exposures to hydrocarbon fuels, typically with minimal respiratory or dermal protection, range from weekly fueling of personal automobiles to waist-deep immersion of personnel in raw fuel during maintenance of aircraft fuel tanks. Occupational exposures may occur on a near daily basis for from several months to over 20 yr. A number of published studies have reported acute or persisting neurotoxic effects from acute, subchronic, or chronic exposure of humans or animals to hydrocarbon fuels, or to certain constituent chemicals of these fuels. This review summarizes human and animal studies of hydrocarbon fuel-induced neurotoxicity and neurobehavioral consequences. It is hoped that this review will support ongoing attempts to review and possibly revise exposure standards for hydrocarbon fuels.

Top Down Tandem Mass Spectrometric Analysis of a Chemically Modified Rough-Type Lipopolysaccharide Vaccine Candidate.

PubMed

Oyler, Benjamin L; Khan, Mohd M; Smith, Donald F; Harberts, Erin M; Kilgour, David P A; Ernst, Robert K; Cross, Alan S; Goodlett, David R

2018-06-01

Recent advances in lipopolysaccharide (LPS) biology have led to its use in drug discovery pipelines, including vaccine and vaccine adjuvant discovery. Desirable characteristics for LPS vaccine candidates include both the ability to produce a specific antibody titer in patients and a minimal host inflammatory response directed by the innate immune system. However, in-depth chemical characterization of most LPS extracts has not been performed; hence, biological activities of these extracts are unpredictable. Additionally, the most widely adopted workflow for LPS structure elucidation includes nonspecific chemical decomposition steps before analyses, making structures inferred and not necessarily biologically relevant. In this work, several different mass spectrometry workflows that have not been previously explored were employed to show proof-of-principle for top down LPS primary structure elucidation, specifically for a rough-type mutant (J5) E. coli-derived LPS component of a vaccine candidate. First, ion mobility filtered precursor ions were subjected to collision induced dissociation (CID) to define differences in native J5 LPS v. chemically detoxified J5 LPS (dLPS). Next, ultra-high mass resolving power, accurate mass spectrometry was employed for unequivocal precursor and product ion empirical formulae generation. Finally, MS 3 analyses in an ion trap instrument showed that previous knowledge about dissociation of LPS components can be used to reconstruct and sequence LPS in a top down fashion. A structural rationale is also explained for differential inflammatory dose-response curves, in vitro, when HEK-Blue hTLR4 cells were administered increasing concentrations of native J5 LPS v. dLPS, which will be useful in future drug discovery efforts. Graphical Abstract ᅟ.

Top Down Tandem Mass Spectrometric Analysis of a Chemically Modified Rough-Type Lipopolysaccharide Vaccine Candidate

NASA Astrophysics Data System (ADS)

Oyler, Benjamin L.; Khan, Mohd M.; Smith, Donald F.; Harberts, Erin M.; Kilgour, David P. A.; Ernst, Robert K.; Cross, Alan S.; Goodlett, David R.

2018-02-01

Recent advances in lipopolysaccharide (LPS) biology have led to its use in drug discovery pipelines, including vaccine and vaccine adjuvant discovery. Desirable characteristics for LPS vaccine candidates include both the ability to produce a specific antibody titer in patients and a minimal host inflammatory response directed by the innate immune system. However, in-depth chemical characterization of most LPS extracts has not been performed; hence, biological activities of these extracts are unpredictable. Additionally, the most widely adopted workflow for LPS structure elucidation includes nonspecific chemical decomposition steps before analyses, making structures inferred and not necessarily biologically relevant. In this work, several different mass spectrometry workflows that have not been previously explored were employed to show proof-of-principle for top down LPS primary structure elucidation, specifically for a rough-type mutant (J5) E. coli-derived LPS component of a vaccine candidate. First, ion mobility filtered precursor ions were subjected to collision induced dissociation (CID) to define differences in native J5 LPS v. chemically detoxified J5 LPS (dLPS). Next, ultra-high mass resolving power, accurate mass spectrometry was employed for unequivocal precursor and product ion empirical formulae generation. Finally, MS3 analyses in an ion trap instrument showed that previous knowledge about dissociation of LPS components can be used to reconstruct and sequence LPS in a top down fashion. A structural rationale is also explained for differential inflammatory dose-response curves, in vitro, when HEK-Blue hTLR4 cells were administered increasing concentrations of native J5 LPS v. dLPS, which will be useful in future drug discovery efforts. [Figure not available: see fulltext.

Solving the scalability issue in quantum-based refinement: Q|R#1.

PubMed

Zheng, Min; Moriarty, Nigel W; Xu, Yanting; Reimers, Jeffrey R; Afonine, Pavel V; Waller, Mark P

2017-12-01

Accurately refining biomacromolecules using a quantum-chemical method is challenging because the cost of a quantum-chemical calculation scales approximately as n m , where n is the number of atoms and m (≥3) is based on the quantum method of choice. This fundamental problem means that quantum-chemical calculations become intractable when the size of the system requires more computational resources than are available. In the development of the software package called Q|R, this issue is referred to as Q|R#1. A divide-and-conquer approach has been developed that fragments the atomic model into small manageable pieces in order to solve Q|R#1. Firstly, the atomic model of a crystal structure is analyzed to detect noncovalent interactions between residues, and the results of the analysis are represented as an interaction graph. Secondly, a graph-clustering algorithm is used to partition the interaction graph into a set of clusters in such a way as to minimize disruption to the noncovalent interaction network. Thirdly, the environment surrounding each individual cluster is analyzed and any residue that is interacting with a particular cluster is assigned to the buffer region of that particular cluster. A fragment is defined as a cluster plus its buffer region. The gradients for all atoms from each of the fragments are computed, and only the gradients from each cluster are combined to create the total gradients. A quantum-based refinement is carried out using the total gradients as chemical restraints. In order to validate this interaction graph-based fragmentation approach in Q|R, the entire atomic model of an amyloid cross-β spine crystal structure (PDB entry 2oNA) was refined.

14 CFR 23.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Chemical oxygen generators. 23.1450 Section... Equipment § 23.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen...

14 CFR 23.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Chemical oxygen generators. 23.1450 Section... Equipment § 23.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen...

14 CFR 23.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Chemical oxygen generators. 23.1450 Section... Equipment § 23.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen...

14 CFR 23.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Chemical oxygen generators. 23.1450 Section... Equipment § 23.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen...

14 CFR 23.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Chemical oxygen generators. 23.1450 Section... Equipment § 23.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen...

Contribution of volatiles to the antifungal effect of Lactobacillus paracasei in defined medium and yogurt.

PubMed

Aunsbjerg, S D; Honoré, A H; Marcussen, J; Ebrahimi, P; Vogensen, F K; Benfeldt, C; Skov, T; Knøchel, S

2015-02-02

Lactic acid bacteria with antifungal properties can be used to control spoilage of food and feed. Previously, most of the identified metabolites have been isolated from cell-free fermentate of lactic acid bacteria with methods suboptimal for detecting possible contribution from volatiles to the antifungal activity. The role of volatile compounds in the antifungal activity of Lactobacillus paracasei DGCC 2132 in a chemically defined interaction medium (CDIM) and yogurt was therefore investigated with a sampling technique minimizing volatile loss. Diacetyl was identified as the major volatile produced by L. paracasei DGCC 2132 in CDIM. When the strain was added to a yogurt medium diacetyl as well as other volatiles also increased but the metabolome was more complex. Removal of L. paracasei DGCC 2132 cells from CDIM fermentate resulted in loss of both volatiles, including diacetyl, and the antifungal activity towards two strains of Penicillium spp. When adding diacetyl to CDIM or yogurt without L. paracasei DGCC 2132, marked inhibition was observed. Besides diacetyl, the antifungal properties of acetoin were examined, but no antifungal activity was observed. Overall, the results demonstrate the contribution of diacetyl in the antifungal effect of L. paracasei DGCC 2132 and indicate that the importance of volatiles may have been previously underestimated. Copyright © 2014 Elsevier B.V. All rights reserved.

Functional Bregman Divergence and Bayesian Estimation of Distributions (Preprint)

DTIC Science & Technology

2008-01-01

shows that if the set of possible minimizers A includes EPF [F ], then g∗ = EPF [F ] minimizes the expectation of any Bregman divergence. Note the theorem...probability distribution PF defined over the set M. Let A be a set of functions that includes EPF [F ] if it exists. Suppose the function g∗ minimizes...the expected Bregman divergence between the random function F and any function g ∈ A such that g∗ = arg inf g∈A EPF [dφ(F, g)]. Then, if g∗ exists

On a cost functional for H2/H(infinity) minimization

NASA Technical Reports Server (NTRS)

Macmartin, Douglas G.; Hall, Steven R.; Mustafa, Denis

1990-01-01

A cost functional is proposed and investigated which is motivated by minimizing the energy in a structure using only collocated feedback. Defined for an H(infinity)-norm bounded system, this cost functional also overbounds the H2 cost. Some properties of this cost functional are given, and preliminary results on the procedure for minimizing it are presented. The frequency domain cost functional is shown to have a time domain representation in terms of a Stackelberg non-zero sum differential game.

Design and characterization of tunable hydrogels to examine microenvironmental regulation of breast cancer recurrence

NASA Astrophysics Data System (ADS)

Sawicki, Lisa A.

Late recurrence of breast cancer within distant metastatic tissue sites is often difficult to diagnose and treat, resulting in poor prognosis for patients. It is hypothesized that cells may go dormant by interactions with or lack of adhesion to the extracellular matrix (ECM) within these tissues, which differs from native breast tissue. The metastatic ECM is a complex microenvironment, containing a mixture of mechanical and chemical cues to which cells respond. To investigate how the ECM regulates cancer recurrence, two-dimensional (2D, plates) and three-dimensional (3D, naturally-derived scaffolds) in vitro culture models have been used. However, lack of complexity (2D), mechanical property control (2D, 3D), and chemical property control (3D) makes it challenging to identify key factors involved in regulating dormancy or activation in these systems. The development of synthetic polymer-based scaffolds in recent years provides an alternate route to investigating cellular response to the presentation of microenvironmental cues in 3D. Initially bioinert, these scaffolds may be modified with chemical ligands to permit cell-matrix interactions and their mechanical properties may be precisely tuned to mimic different tissue sites. The goal of this dissertation is to develop and characterize a novel synthetic material for cell culture applications and to examine how physical and chemical factors in this microenvironment regulate breast cancer activation. Specifically, we have developed a novel poly(ethylene glycol) (PEG)-based hydrogel scaffold for in vitro cell culture. PEG modified with thiols and peptides containing alloxycarbonyl-protected lysines (containing a reactive vinyl) react rapidly upon the application of light in the presence of a photoinitiator, lithium acylphosphinate ( minutes). Scaffold mechanical properties are tuned by varying macromer concentration to mimic soft metastatic site tissue ECMs (Young's modulus 600 - 6000 Pa). These properties remain stable during long-term culture ( weeks). We also demonstrate the covalent attachment and spatial presentation of peptides mimicking proteins found within metastatic tissue ECMs in these scaffolds. All cell lines remain viable (>70%) after encapsulation, with many at greater than 90% viability, indicating minimal negative effects of light and radicals on cell survival post-polymerization. While initially well-defined, the properties of synthetic hydrogel scaffolds change as cells secrete soluble factors that permit cell-cell signaling and synthesize new proteins that provide additional binding sites with which cells may interact. To investigate these chemical property changes, we developed a shotgun proteomics technique to isolate and identify large proteins secreted within synthetic, polymer-based hydrogel scaffolds. Metastatic niche cells (adult human mesenchymal stem cells, hMSCs) were cultured within hydrogel scaffolds and large proteins, including fibronectin and collagen VI were identified. Additionally, a bead-based multiplex assay identified several soluble factors secreted by hMSCs (VEGF, IL-8), which may play a role in regulating cell function and fate. Finally, the response and activation of estrogen receptor negative (MDA-MB-231) and estrogen receptor positive (T-47D) breast cancer cells cultured within synthetic hydrogels with discrete mechanical and chemical properties was determined. The highly aggressive MDA-MB-231 cells demonstrated the greatest levels of activation and spread within these synthetic matrices, while T-47D cells, which have been associated with a dormant phenotype, exhibited only minimal response and formed multicellular spheroids. Specifically, hydrogels with high stiffness and matrix density restricted cancer cell growth, resulting in decreased spreading and smaller cell cluster volume. Individual and mixtures of peptides (GFOGER, RGDS, IKVAV) mimicking ECM proteins found within metastatic tissue sites and targeting cell surface receptors were also shown to affect response. GFOGER and RGDS, targeting integrin ?1, among others, resulted in the highest levels of activation observed within microenvironments. Collectively, this work describes the development of a novel material scaffold with well-defined chemical and physical properties that may be used to identify critical factors in metastatic microenvironments that regulate breast cancer activation toward development of new treatments for recurrent cancers.

On eco-efficient technologies to minimize industrial water consumption

NASA Astrophysics Data System (ADS)

Amiri, Mohammad C.; Mohammadifard, Hossein; Ghaffari, Ghasem

2016-07-01

Purpose - Water scarcity will further stress on available water systems and decrease the security of water in many areas. Therefore, innovative methods to minimize industrial water usage and waste production are of paramount importance in the process of extending fresh water resources and happen to be the main life support systems in many arid regions of the world. This paper demonstrates that there are good opportunities for many industries to save water and decrease waste water in softening process by substituting traditional with echo-friendly methods. The patented puffing method is an eco-efficient and viable technology for water saving and waste reduction in lime softening process. Design/methodology/approach - Lime softening process (LSP) is a very sensitive process to chemical reactions. In addition, optimal monitoring not only results in minimizing sludge that must be disposed of but also it reduces the operating costs of water conditioning. Weakness of the current (regular) control of LSP based on chemical analysis has been demonstrated experimentally and compared with the eco-efficient puffing method. Findings - This paper demonstrates that there is a good opportunity for many industries to save water and decrease waste water in softening process by substituting traditional method with puffing method, a patented eco-efficient technology. Originality/value - Details of the required innovative works to minimize industrial water usage and waste production are outlined in this paper. Employing the novel puffing method for monitoring of lime softening process results in saving a considerable amount of water while reducing chemical sludge.

Possibility of successive SRXFA use along with chemical-spectral methods for palladium analysis in geological samples

NASA Astrophysics Data System (ADS)

Kislov, E. V.; Kulikov, A. A.; Kulikova, A. B.

1989-10-01

Samples of basit-ultrabasit rocks and NiCu ores of the Ioko-Dovyren and Chaya massifs were analysed by SRXFA and a chemical-spectral method. SRXFA perfectly satisfies the quantitative noble-metals analysis of ore-free rocks. Combination of SRXFA and chemical-spectral analysis has good prospects. After analysis of a great number of samples by SRXFA it is necessary to select samples which would show minimal and maximal results for the chemical-spectral method.

Developmental Exposure to Valproate or Ethanol Alters Locomotor Activity and Retino-Tectal Projection Area in Zebrafish Embryos

EPA Science Inventory

Given the minimal developmental neurotoxicity data available for the large number of new and existing chemicals, there is a critical need for alternative methods to identify and prioritize chemicals for further testing. We outline a developmental neurotoxicity screening approach ...

Introducing Chemical Biology Applications to Introductory Organic Chemistry Students Using Series of Weekly Assignments

ERIC Educational Resources Information Center

Kanin, Maralee R.; Pontrello, Jason K.

2016-01-01

Calls to bring interdisciplinary content and examples into introductory science courses have increased, yet strategies that involve course restructuring often suffer from the need for a significant faculty commitment to motivate change. Minimizing the need for dramatic course reorganization, the structure, reactivity, and chemical biology…

Chemical Safety Information, Site Security and Fuels Regulatory Relief Act: Public Distribution of Off-Site Consequence Analysis Information Fact Sheet

EPA Pesticide Factsheets

Based on assessments of increased risk of terrorist/criminal activity, EPA and DOJ have issued a rule that allows public access to OCA information in ways that are designed to minimize likelihood of chemical accidents and public harm.

Recent developments in chemical decontamination technology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, C.J.

1995-03-01

Chemical decontamination of parts of reactor coolant systems is a mature technology, used routinely in many BWR plants, but less frequently in PWRs. This paper reviews recent developments in the technology - corrosion minimization, waste processing and full system decontamination, including the fuel. Earlier work was described in an extensive review published in 1990.

40 CFR 180.950 - Tolerance exemptions for minimal risk active and inert ingredients.

Code of Federal Regulations, 2013 CFR

2013-07-01

... AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD... inert or an active ingredient in a pesticide chemical formulation, including antimicrobial pesticide..., cloves, and red pepper. (iii) Herbs such as basil, anise, or fenugreek. (2) Excluded from the term...

40 CFR 180.950 - Tolerance exemptions for minimal risk active and inert ingredients.

Code of Federal Regulations, 2011 CFR

2011-07-01

... AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD... inert or an active ingredient in a pesticide chemical formulation, including antimicrobial pesticide..., cloves, and red pepper. (iii) Herbs such as basil, anise, or fenugreek. (2) Excluded from the term...

40 CFR 180.950 - Tolerance exemptions for minimal risk active and inert ingredients.

Code of Federal Regulations, 2012 CFR

2012-07-01

... AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD... inert or an active ingredient in a pesticide chemical formulation, including antimicrobial pesticide..., cloves, and red pepper. (iii) Herbs such as basil, anise, or fenugreek. (2) Excluded from the term...

40 CFR 180.950 - Tolerance exemptions for minimal risk active and inert ingredients.

Code of Federal Regulations, 2014 CFR

2014-07-01

... AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD... inert or an active ingredient in a pesticide chemical formulation, including antimicrobial pesticide..., cloves, and red pepper. (iii) Herbs such as basil, anise, or fenugreek. (2) Excluded from the term...

Computer program determines chemical composition of physical system at equilibrium

NASA Technical Reports Server (NTRS)

Kwong, S. S.

1966-01-01

FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

Exposure to Hazardous Chemical Substances--A Major Campus Environmental Health & Safety Concern.

ERIC Educational Resources Information Center

Robinson, Donald A.; Sorensen, Alfred J.

1980-01-01

A broad spectrum of potentially hazardous chemicals offers serious exposure risks to members of college and university communities. A formal program is needed to minimize exposure to these substances and maintain a prevention oriented protective program. The University of Massachusetts has developed such a program. (JN)

MICROWAVE ACCELERATED SOLVENT-FREE CHEMICAL REACTIONS, PUBLISHED IN AMPERE NEWSLETTER, ISSUE 29, JUNE 2001

EPA Science Inventory

The worldwide annual usage of volatile organic solvents is generally of the order of ~4 billion pounds. In the environmentally conscieous era, the focus in to design chemical processes and products that eliminate or minimize the waste generation and the ideal approach may compris...

Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

ERIC Educational Resources Information Center

Privat, Romain; Jaubert, Jean-Noe¨l; Berger, Etienne; Coniglio, Lucie; Lemaitre, Ce´cile; Meimaroglou, Dimitrios; Warth, Vale´rie

2016-01-01

Robust and fast methods for chemical or multiphase equilibrium calculation are routinely needed by chemical-process engineers working on sizing or simulation aspects. Yet, while industrial applications essentially require calculation tools capable of discriminating between stable and nonstable states and converging to nontrivial solutions,…

40 CFR 63.1323 - Batch process vents-methods and procedures for group determination.

Code of Federal Regulations, 2014 CFR

2014-07-01

... accepted chemical engineering principles, measurable process parameters, or physical or chemical laws or... paragraph (b)(5) of this section. Engineering assessment may be used to estimate emissions from a batch... defined in paragraph (b)(5) of this section, through engineering assessment, as defined in paragraph (b)(6...

40 CFR 63.1323 - Batch process vents-methods and procedures for group determination.

Code of Federal Regulations, 2011 CFR

2011-07-01

... accepted chemical engineering principles, measurable process parameters, or physical or chemical laws or... paragraph (b)(5) of this section. Engineering assessment may be used to estimate emissions from a batch... defined in paragraph (b)(5) of this section, through engineering assessment, as defined in paragraph (b)(6...

40 CFR 63.1323 - Batch process vents-methods and procedures for group determination.

Code of Federal Regulations, 2013 CFR

2013-07-01

... accepted chemical engineering principles, measurable process parameters, or physical or chemical laws or... paragraph (b)(5) of this section. Engineering assessment may be used to estimate emissions from a batch... defined in paragraph (b)(5) of this section, through engineering assessment, as defined in paragraph (b)(6...

40 CFR 63.1323 - Batch process vents-methods and procedures for group determination.

Code of Federal Regulations, 2012 CFR

2012-07-01

... accepted chemical engineering principles, measurable process parameters, or physical or chemical laws or... paragraph (b)(5) of this section. Engineering assessment may be used to estimate emissions from a batch... defined in paragraph (b)(5) of this section, through engineering assessment, as defined in paragraph (b)(6...

Acidification in the Adirondacks: Defining the Biota in trophic Levels of 30 Chemically Diverse Acid-Impacted Lakes

EPA Science Inventory

The Adirondack Mountains in New York State have a varied surficial geology and chemically diverse surface waters that are among the most impacted by acid deposition in the U.S. No single Adirondack investigation has been comprehensive in defining the effects of acidification on ...

Early Success Is Vital in Minimal Worksite Wellness Interventions at Small Worksites

ERIC Educational Resources Information Center

Ablah, Elizabeth; Dong, Frank; Konda, Kurt; Konda, Kelly; Armbruster, Sonja; Tuttle, Becky

2015-01-01

Intervention: In an effort to increase physical activity, 15 workplaces participated in a minimal-contact 10,000-steps-a-day program sponsored by the Sedgwick County Health Department in 2007 and 2008. Pedometers were provided to measure participants' weekly steps for the 10-week intervention. Method: Participants were defined as those who…

The Lewis Chemical Equilibrium Program with parametric study capability

NASA Technical Reports Server (NTRS)

Sevigny, R.

1981-01-01

The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

Environment-Aware Production Scheduling for Paint Shops in Automobile Manufacturing: A Multi-Objective Optimization Approach

PubMed Central

Zhang, Rui

2017-01-01

The traditional way of scheduling production processes often focuses on profit-driven goals (such as cycle time or material cost) while tending to overlook the negative impacts of manufacturing activities on the environment in the form of carbon emissions and other undesirable by-products. To bridge the gap, this paper investigates an environment-aware production scheduling problem that arises from a typical paint shop in the automobile manufacturing industry. In the studied problem, an objective function is defined to minimize the emission of chemical pollutants caused by the cleaning of painting devices which must be performed each time before a color change occurs. Meanwhile, minimization of due date violations in the downstream assembly shop is also considered because the two shops are interrelated and connected by a limited-capacity buffer. First, we have developed a mixed-integer programming formulation to describe this bi-objective optimization problem. Then, to solve problems of practical size, we have proposed a novel multi-objective particle swarm optimization (MOPSO) algorithm characterized by problem-specific improvement strategies. A branch-and-bound algorithm is designed for accurately assessing the most promising solutions. Finally, extensive computational experiments have shown that the proposed MOPSO is able to match the solution quality of an exact solver on small instances and outperform two state-of-the-art multi-objective optimizers in literature on large instances with up to 200 cars. PMID:29295603

Environment-Aware Production Schedulingfor Paint Shops in Automobile Manufacturing: A Multi-Objective Optimization Approach.

PubMed

Zhang, Rui

2017-12-25

The traditional way of scheduling production processes often focuses on profit-driven goals (such as cycle time or material cost) while tending to overlook the negative impacts of manufacturing activities on the environment in the form of carbon emissions and other undesirable by-products. To bridge the gap, this paper investigates an environment-aware production scheduling problem that arises from a typical paint shop in the automobile manufacturing industry. In the studied problem, an objective function is defined to minimize the emission of chemical pollutants caused by the cleaning of painting devices which must be performed each time before a color change occurs. Meanwhile, minimization of due date violations in the downstream assembly shop is also considered because the two shops are interrelated and connected by a limited-capacity buffer. First, we have developed a mixed-integer programming formulation to describe this bi-objective optimization problem. Then, to solve problems of practical size, we have proposed a novel multi-objective particle swarm optimization (MOPSO) algorithm characterized by problem-specific improvement strategies. A branch-and-bound algorithm is designed for accurately assessing the most promising solutions. Finally, extensive computational experiments have shown that the proposed MOPSO is able to match the solution quality of an exact solver on small instances and outperform two state-of-the-art multi-objective optimizers in literature on large instances with up to 200 cars.

Advances in Green Organic Sonochemistry.

PubMed

Draye, Micheline; Kardos, Nathalie

2016-10-01

Over the past 15 years, sustainable chemistry has emerged as a new paradigm in the development of chemistry. In the field of organic synthesis, green chemistry rhymes with relevant choice of starting materials, atom economy, methodologies that minimize the number of chemical steps, appropriate use of benign solvents and reagents, efficient strategies for product isolation and purification and energy minimization. In that context, unconventional methods, and especially ultrasound, can be a fine addition towards achieving these green requirements. Undoubtedly, sonochemistry is considered as being one of the most promising green chemical methods (Cravotto et al. Catal Commun 63: 2-9, 2015). This review is devoted to the most striking results obtained in green organic sonochemistry between 2006 and 2016. Furthermore, among catalytic transformations, oxidation reactions are the most polluting reactions in the chemical industry; thus, we have focused a part of our review on the very promising catalytic activity of ultrasound for oxidative purposes.

Biological and physicochemical characterization of a serum- and xeno-free chemically defined cryopreservation procedure for adult human progenitor cells.

PubMed

Zeisberger, Steffen M; Schulz, Julia C; Mairhofer, Mario; Ponsaerts, Peter; Wouters, Guy; Doerr, Daniel; Katsen-Globa, Alisa; Ehrbar, Martin; Hescheler, Jurgen; Hoerstrup, Simon P; Zisch, Andreas H; Kolbus, Andrea; Zimmermann, Heiko

2011-01-01

While therapeutic cell transplantations using progenitor cells are increasingly evolving towards phase I and II clinical trials and chemically defined cell culture is established, standardization in biobanking is still in the stage of infancy. In this study, the EU FP6-funded CRYSTAL (CRYo-banking of Stem cells for human Therapeutic AppLication) consortium aimed to validate novel Standard Operating Procedures (SOPs) to perform and validate xeno-free and chemically defined cryopreservation of human progenitor cells and to reduce the amount of the potentially toxic cryoprotectant additive (CPA) dimethyl sulfoxide (DMSO). To achieve this goal, three human adult progenitor and stem cell populations-umbilical cord blood (UCB)-derived erythroid cells (UCB-ECs), UCB-derived endothelial colony forming cells (UCB-ECFCs), and adipose tissue (AT)-derived mesenchymal stromal cells (AT-MSCs)-were cryopreserved in chemically defined medium supplemented with 10% or 5% DMSO. Cell recovery, cell repopulation, and functionality were evaluated postthaw in comparison to cryopreservation in standard fetal bovine serum (FBS)-containing freezing medium. Even with a reduction of the DMSO CPA to 5%, postthaw cell count and viability assays indicated no overall significant difference versus standard cryomedium. Additionally, to compare cellular morphology/membrane integrity and ice crystal formation during cryopreservation, multiphoton laser-scanning cryomicroscopy (cryo-MPLSM) and scanning electron microscopy (SEM) were used. Neither cryo-MPLSM nor SEM indicated differences in membrane integrity for the tested cell populations under various conditions. Moreover, no influence was observed on functional properties of the cells following cryopreservation in chemically defined freezing medium, except for UCB-ECs, which showed a significantly reduced differentiation capacity after cryopreservation in chemically defined medium supplemented with 5% DMSO. In summary, these results demonstrate the feasibility and robustness of standardized xeno-free cryopreservation of different human progenitor cells and encourage their use even more in the field of tissue-engineering and regenerative medicine.

Automatic network coupling analysis for dynamical systems based on detailed kinetic models.

PubMed

Lebiedz, Dirk; Kammerer, Julia; Brandt-Pollmann, Ulrich

2005-10-01

We introduce a numerical complexity reduction method for the automatic identification and analysis of dynamic network decompositions in (bio)chemical kinetics based on error-controlled computation of a minimal model dimension represented by the number of (locally) active dynamical modes. Our algorithm exploits a generalized sensitivity analysis along state trajectories and subsequent singular value decomposition of sensitivity matrices for the identification of these dominant dynamical modes. It allows for a dynamic coupling analysis of (bio)chemical species in kinetic models that can be exploited for the piecewise computation of a minimal model on small time intervals and offers valuable functional insight into highly nonlinear reaction mechanisms and network dynamics. We present results for the identification of network decompositions in a simple oscillatory chemical reaction, time scale separation based model reduction in a Michaelis-Menten enzyme system and network decomposition of a detailed model for the oscillatory peroxidase-oxidase enzyme system.

Waste reduction plan for The Oak Ridge National Laboratory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, R.M.

1990-04-01

The Oak Ridge National Laboratory (ORNL) is a multipurpose Research and Development (R D) facility. These R D activities generate numerous small waste streams. Waste minimization is defined as any action that minimizes the volume or toxicity of waste by avoiding its generation or recycling. This is accomplished by material substitution, changes to processes, or recycling wastes for reuse. Waste reduction is defined as waste minimization plus treatment which results in volume or toxicity reduction. The ORNL Waste Reduction Program will include both waste minimization and waste reduction efforts. Federal regulations, DOE policies and guidelines, increased costs and liabilities associatedmore » with the management of wastes, limited disposal options and facility capacities, and public consciousness have been motivating factors for implementing comprehensive waste reduction programs. DOE Order 5820.2A, Section 3.c.2.4 requires DOE facilities to establish an auditable waste reduction program for all LLW generators. In addition, it further states that any new facilities, or changes to existing facilities, incorporate waste minimization into design considerations. A more recent DOE Order, 3400.1, Section 4.b, requires the preparation of a waste reduction program plan which must be reviewed annually and updated every three years. Implementation of a waste minimization program for hazardous and radioactive mixed wastes is sited in DOE Order 5400.3, Section 7.d.5. This document has been prepared to address these requirements. 6 refs., 1 fig., 2 tabs.« less

SUBSTITUTION REACTIONS FOR THE DETOXIFICATION OF HAZARDOUS CHEMICALS

EPA Science Inventory

Chemical Treatment is one of several treatment techniques used for the remediation of toxic and hazardous chemicals. Chemical treatment in this report is defined as substitution of halogens by hydrogens for the conversion of halogenated organic toxicant into its native hydrocarb...

49 CFR 173.168 - Chemical oxygen generators.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Chemical oxygen generators. 173.168 Section 173... Class 7 § 173.168 Chemical oxygen generators. An oxygen generator, chemical (defined in § 171.8 of this subchapter) may be transported only under the following conditions: (a) Approval. A chemical oxygen generator...

49 CFR 173.168 - Chemical oxygen generators.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 2 2010-10-01 2010-10-01 false Chemical oxygen generators. 173.168 Section 173... Class 7 § 173.168 Chemical oxygen generators. An oxygen generator, chemical (defined in § 171.8 of this subchapter) may be transported only under the following conditions: (a) Approval. A chemical oxygen generator...

14 CFR 25.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Chemical oxygen generators. 25.1450 Section... oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen generator must be designed...

49 CFR 173.168 - Chemical oxygen generators.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 49 Transportation 2 2013-10-01 2013-10-01 false Chemical oxygen generators. 173.168 Section 173... Class 7 § 173.168 Chemical oxygen generators. An oxygen generator, chemical (defined in § 171.8 of this subchapter) may be transported only under the following conditions: (a) Approval. A chemical oxygen generator...

14 CFR 25.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Chemical oxygen generators. 25.1450 Section... oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen generator must be designed...

49 CFR 173.168 - Chemical oxygen generators.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 49 Transportation 2 2012-10-01 2012-10-01 false Chemical oxygen generators. 173.168 Section 173... Class 7 § 173.168 Chemical oxygen generators. An oxygen generator, chemical (defined in § 171.8 of this subchapter) may be transported only under the following conditions: (a) Approval. A chemical oxygen generator...

49 CFR 173.168 - Chemical oxygen generators.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 49 Transportation 2 2014-10-01 2014-10-01 false Chemical oxygen generators. 173.168 Section 173... Class 7 § 173.168 Chemical oxygen generators. An oxygen generator, chemical (defined in § 171.8 of this subchapter) may be transported only under the following conditions: (a) Approval. A chemical oxygen generator...

14 CFR 25.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Chemical oxygen generators. 25.1450 Section... oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a device which produces oxygen by chemical reaction. (b) Each chemical oxygen generator must be designed...

Reduced chemical warfare agent sorption in polyurethane-painted surfaces via plasma-enhanced chemical vapor deposition of perfluoroalkanes.

PubMed

Gordon, Wesley O; Peterson, Gregory W; Durke, Erin M

2015-04-01

Perfluoralkalation via plasma chemical vapor deposition has been used to improve hydrophobicity of surfaces. We have investigated this technique to improve the resistance of commercial polyurethane coatings to chemicals, such as chemical warfare agents. The reported results indicate the surface treatment minimizes the spread of agent droplets and the sorption of agent into the coating. The improvement in resistance is likely due to reduction of the coating's surface free energy via fluorine incorporation, but may also have contributing effects from surface morphology changes. The data indicates that plasma-based surface modifications may have utility in improving chemical resistance of commercial coatings.

Chemical potential and reaction electronic flux in symmetry controlled reactions.

PubMed

Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

2016-07-15

In symmetry controlled reactions, orbital degeneracies among orbitals of different symmetries can occur along a reaction coordinate. In such case Koopmans' theorem and the finite difference approximation provide a chemical potential profile with nondifferentiable points. This results in an ill-defined reaction electronic flux (REF) profile, since it is defined as the derivative of the chemical potential with respect to the reaction coordinate. To overcome this deficiency, we propose a new way for the calculation of the chemical potential based on a many orbital approach, suitable for reactions in which symmetry is preserved. This new approach gives rise to a new descriptor: symmetry adapted chemical potential (SA-CP), which is the chemical potential corresponding to a given irreducible representation of a symmetry group. A corresponding symmetry adapted reaction electronic flux (SA-REF) is also obtained. Using this approach smooth chemical potential profiles and well defined REFs are achieved. An application of SA-CP and SA-REF is presented by studying the Cs enol-keto tautomerization of thioformic acid. Two SA-REFs are obtained, JA'(ξ) and JA'' (ξ). It is found that the tautomerization proceeds via an in-plane delocalized 3-center 4-electron O-H-S hypervalent bond which is predicted to exist only in the transition state (TS) region. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Calculation of NMR chemical shifts in organic solids: accounting for motional effects.

PubMed

Dumez, Jean-Nicolas; Pickard, Chris J

2009-03-14

NMR chemical shifts were calculated from first principles for well defined crystalline organic solids. These density functional theory calculations were carried out within the plane-wave pseudopotential framework, in which truly extended systems are implicitly considered. The influence of motional effects was assessed by averaging over vibrational modes or over snapshots taken from ab initio molecular dynamics simulations. It is observed that the zero-point correction to chemical shifts can be significant, and that thermal effects are particularly noticeable for shielding anisotropies and for a temperature-dependent chemical shift. This study provides insight into the development of highly accurate first principles calculations of chemical shifts in solids, highlighting the role of motional effects on well defined systems.

Molecular Modeling as a Self-Taught Component of a Conventional Undergraduate Chemical Reaction Engineering Course

ERIC Educational Resources Information Center

Rothe, Erhard W.; Zygmunt, William E.

2016-01-01

We inserted a self-taught molecular modeling project into an otherwise conventional undergraduate chemical-reaction-engineering course. Our objectives were that students should (a) learn with minimal instructor intervention, (b) gain an appreciation for the relationship between molecular structure and, first, macroscopic state functions in…

Water management in container nurseries to minimize pests

Treesearch

R. Kasten Dumroese; Diane L. Haase

2018-01-01

Water is the most important and most common chemical used in plant nurseries. It is also the most dangerous chemical used. Insufficient water, excessive water, and poorly timed irrigation can all lead to poor-quality crops and unacceptable mortality. Anticipated future declines of water availability, higher costs to use it, and continuing concerns about irrigation...

Agent Regeneration and Hazardous Waste Minimization and Teaching Note. IBM Case Study. Doc #93-1.

ERIC Educational Resources Information Center

Oliker, L. Richard; And Others

The manufacturing process used to produce printbands for International Business Machines, Inc. involves a photolithographic process in which the stainless steel panels are chemically machined using strong ferric chloride etching solution containing hydrochloric acid. The waste material that results from this chemical reaction is a solution…

Use of glutaraldehyde and benzalkonium chloride for minimizing post-harvest physio-chemical and microbial changes responsible for sucrose losses in sugar cane.

PubMed

Singh, Pushpa; Arya, Namita; Tiwari, Priyanka; Suman, Archna; Rai, R K; Shrivastava, A K; Solomon, S

2008-08-27

Sugar cane is sensitive to enormous sucrose losses induced by physio-chemical and microbial changes, the severity being increased during the time lag between harvest and crushing in the mills. Minimization of the sucrose losses in the field is essential for better sugar recovery and prevention of sucrose losses. An experiment was conducted to evaluate the efficacy of glutaraldehyde and benzalkonium chloride for their effects on the microbial counts and physio-chemical changes responsible for sucrose losses. Glutaraldehyde and benzalkonium chloride (1000 + 250 ppm) reduced the losses in sucrose content to 7.1% as compared to the 30.8% loss in the control, thus improving the performance by 76.9%. The application of chemicals reduced the acid invertase activity (by 60%), lowered weight loss, titrable acidity, reducing sugars content, dextran, ethanol, and ethylene production and respiration rates. The application led to the reduction in the total bacterial, fungal, Leuconostoc, and yeast counts by 67.92, 51.3%, 26.08, and 51.2%, respectively.

Additive mixture effects of estrogenic chemicals in human cell-based assays can be influenced by inclusion of chemicals with differing effect profiles.

PubMed

Evans, Richard Mark; Scholze, Martin; Kortenkamp, Andreas

2012-01-01

A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA) concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX) and cell proliferation (ESCREEN) endpoints. Two mixture designs were used: 1) a 'balanced' design with components present in proportion to a common effect concentration (e.g. an EC(10)) and 2) a 'non-balanced' design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity) to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate) the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential modulators. Successful prediction of the effects of diverse chemical combinations might be more likely if chemical profiling included consideration of effect modulation.

Additive Mixture Effects of Estrogenic Chemicals in Human Cell-Based Assays Can Be Influenced by Inclusion of Chemicals with Differing Effect Profiles

PubMed Central

Evans, Richard Mark; Scholze, Martin; Kortenkamp, Andreas

2012-01-01

A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA) concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX) and cell proliferation (ESCREEN) endpoints. Two mixture designs were used: 1) a ‘balanced’ design with components present in proportion to a common effect concentration (e.g. an EC10) and 2) a ‘non-balanced’ design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity) to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate) the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential modulators. Successful prediction of the effects of diverse chemical combinations might be more likely if chemical profiling included consideration of effect modulation. PMID:22912892

The Association between Rural Residence and the Use, Type, and Quality of Depression Care

ERIC Educational Resources Information Center

Fortney, John C.; Harman, Jeffrey S.; Xu, Stanley; Dong, Fran

2010-01-01

Objective: To assess the association between rurality and depression care. Methods: Data were extracted for 10,319 individuals with self-reported depression in the Medical Expenditure Panel Survey. Pharmacotherapy was defined as an antidepressant prescription fill, and minimally adequate pharmacotherapy was defined as receipt of at least 4…

Optimized theory for simple and molecular fluids.

PubMed

Marucho, M; Montgomery Pettitt, B

2007-03-28

An optimized closure approximation for both simple and molecular fluids is presented. A smooth interpolation between Perkus-Yevick and hypernetted chain closures is optimized by minimizing the free energy self-consistently with respect to the interpolation parameter(s). The molecular version is derived from a refinement of the method for simple fluids. In doing so, a method is proposed which appropriately couples an optimized closure with the variant of the diagrammatically proper integral equation recently introduced by this laboratory [K. M. Dyer et al., J. Chem. Phys. 123, 204512 (2005)]. The simplicity of the expressions involved in this proposed theory has allowed the authors to obtain an analytic expression for the approximate excess chemical potential. This is shown to be an efficient tool to estimate, from first principles, the numerical value of the interpolation parameters defining the aforementioned closure. As a preliminary test, representative models for simple fluids and homonuclear diatomic Lennard-Jones fluids were analyzed, obtaining site-site correlation functions in excellent agreement with simulation data.

Construction and manipulation of functional three-dimensional droplet networks.

PubMed

Wauer, Tobias; Gerlach, Holger; Mantri, Shiksha; Hill, Jamie; Bayley, Hagan; Sapra, K Tanuj

2014-01-28

Previously, we reported the manual assembly of lipid-coated aqueous droplets in oil to form two-dimensional (2D) networks in which the droplets are connected through single lipid bilayers. Here we assemble lipid-coated droplets in robust, freestanding 3D geometries: for example, a 14-droplet pyramidal assembly. The networks are designed, and each droplet is placed in a designated position. When protein pores are inserted in the bilayers between specific constituent droplets, electrical and chemical communication pathways are generated. We further describe an improved means to construct 3D droplet networks with defined organizations by the manipulation of aqueous droplets containing encapsulated magnetic beads. The droplets are maneuvered in a magnetic field to form simple construction modules, which are then used to form larger 2D and 3D structures including a 10-droplet pyramid. A methodology to construct freestanding, functional 3D droplet networks is an important step toward the programmed and automated manufacture of synthetic minimal tissues.

An international perspective on hazardous waste practices.

PubMed

Orloff, Kenneth; Falk, Henry

2003-08-01

In developing countries, public health attention is focused on urgent health problems such as infectious diseases, malnutrition, and infant mortality. As a country develops and gains economic resources, more attention is directed to health concerns related to hazardous chemical wastes. Even if a country has little industry of its own that generates hazardous wastes, the importation of hazardous wastes for recycling or disposal can present health hazards. It is difficult to compare the quantities of hazardous wastes produced in different countries because of differences in how hazardous wastes are defined. In most countries, landfilling is the most common means of hazardous waste disposal, although substantial quantities of hazardous wastes are incinerated in some countries. Hazardous wastes that escape into the environment most often impact the public through air and water contamination. An effective strategy for managing hazardous wastes should encourage waste minimization, recycling, and reuse over disposal. Developing countries are especially in need of low-cost technologies for managing hazardous wastes.

Development of Competence of Haemophilus influenzae

PubMed Central

Spencer, Hugh T.; Herriott, Roger M.

1965-01-01

Spencer, Hugh T. (The Johns Hopkins University School of Hygiene and Public Health, Baltimore, Md.), and Roger M. Herriott. Development of competence of Haemophilus influenzae. J. Bacteriol. 90:911–920. 1965.—A chemically defined nongrowth medium was developed for the induction of competence of Haemophilus influenzae by a stepdown procedure. Cells grown logarithmically in Heart Infusion Broth became competent after being transferred to a medium which consisted of amino acids, sodium fumarate, and inorganic salts. Chloramphenicol (2 μg/ml) or l-valine (1 μg/ml) in the nongrowth medium inhibited development of competence. The inhibitory action of l-valine was reversed by comparable concentrations of l-isoleucine. Kinetic studies of the development of competence showed a variable capacity of competent cells to take up deoxyribonucleic acid and reaffirmed earlier findings that competence was not transmissible in H. influenzae. Addition of nicotinamide adenine dinucleotide, thiamine, calcium pantothenate, uracil, and hypoxanthine to the medium for competence resulted in a minimal growth medium in which reduced levels of competence were developed. PMID:5294817

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology.

PubMed

Richard, Ann M; Judson, Richard S; Houck, Keith A; Grulke, Christopher M; Volarath, Patra; Thillainadarajah, Inthirany; Yang, Chihae; Rathman, James; Martin, Matthew T; Wambaugh, John F; Knudsen, Thomas B; Kancherla, Jayaram; Mansouri, Kamel; Patlewicz, Grace; Williams, Antony J; Little, Stephen B; Crofton, Kevin M; Thomas, Russell S

2016-08-15

The U.S. Environmental Protection Agency's (EPA) ToxCast program is testing a large library of Agency-relevant chemicals using in vitro high-throughput screening (HTS) approaches to support the development of improved toxicity prediction models. Launched in 2007, Phase I of the program screened 310 chemicals, mostly pesticides, across hundreds of ToxCast assay end points. In Phase II, the ToxCast library was expanded to 1878 chemicals, culminating in the public release of screening data at the end of 2013. Subsequent expansion in Phase III has resulted in more than 3800 chemicals actively undergoing ToxCast screening, 96% of which are also being screened in the multi-Agency Tox21 project. The chemical library unpinning these efforts plays a central role in defining the scope and potential application of ToxCast HTS results. The history of the phased construction of EPA's ToxCast library is reviewed, followed by a survey of the library contents from several different vantage points. CAS Registry Numbers are used to assess ToxCast library coverage of important toxicity, regulatory, and exposure inventories. Structure-based representations of ToxCast chemicals are then used to compute physicochemical properties, substructural features, and structural alerts for toxicity and biotransformation. Cheminformatics approaches using these varied representations are applied to defining the boundaries of HTS testability, evaluating chemical diversity, and comparing the ToxCast library to potential target application inventories, such as used in EPA's Endocrine Disruption Screening Program (EDSP). Through several examples, the ToxCast chemical library is demonstrated to provide comprehensive coverage of the knowledge domains and target inventories of potential interest to EPA. Furthermore, the varied representations and approaches presented here define local chemistry domains potentially worthy of further investigation (e.g., not currently covered in the testing library or defined by toxicity "alerts") to strategically support data mining and predictive toxicology modeling moving forward.

Gener: a minimal programming module for chemical controllers based on DNA strand displacement

PubMed Central

Kahramanoğulları, Ozan; Cardelli, Luca

2015-01-01

Summary: Gener is a development module for programming chemical controllers based on DNA strand displacement. Gener is developed with the aim of providing a simple interface that minimizes the opportunities for programming errors: Gener allows the user to test the computations of the DNA programs based on a simple two-domain strand displacement algebra, the minimal available so far. The tool allows the user to perform stepwise computations with respect to the rules of the algebra as well as exhaustive search of the computation space with different options for exploration and visualization. Gener can be used in combination with existing tools, and in particular, its programs can be exported to Microsoft Research’s DSD tool as well as to LaTeX. Availability and implementation: Gener is available for download at the Cosbi website at http://www.cosbi.eu/research/prototypes/gener as a windows executable that can be run on Mac OS X and Linux by using Mono. Contact: ozan@cosbi.eu PMID:25957353

Gener: a minimal programming module for chemical controllers based on DNA strand displacement.

PubMed

Kahramanoğulları, Ozan; Cardelli, Luca

2015-09-01

: Gener is a development module for programming chemical controllers based on DNA strand displacement. Gener is developed with the aim of providing a simple interface that minimizes the opportunities for programming errors: Gener allows the user to test the computations of the DNA programs based on a simple two-domain strand displacement algebra, the minimal available so far. The tool allows the user to perform stepwise computations with respect to the rules of the algebra as well as exhaustive search of the computation space with different options for exploration and visualization. Gener can be used in combination with existing tools, and in particular, its programs can be exported to Microsoft Research's DSD tool as well as to LaTeX. Gener is available for download at the Cosbi website at http://www.cosbi.eu/research/prototypes/gener as a windows executable that can be run on Mac OS X and Linux by using Mono. ozan@cosbi.eu. © The Author 2015. Published by Oxford University Press.

76 FR 1067 - Testing of Certain High Production Volume Chemicals; Second Group of Chemicals

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-07

... 2070-AD16 Testing of Certain High Production Volume Chemicals; Second Group of Chemicals AGENCY... processors of certain high production volume (HPV) chemical substances to conduct testing to obtain screening... potentially affected by this action if you manufacture (defined by statute to include import) or process any...

THE USE OF STRUCTURE-ACTIVITY RELATIONSHIPS IN INTEGRATING THE CHEMISTRY AND TOXICOLOGY OF ENDOCRINE DISRUPTING CHEMICALS

EPA Science Inventory

Structure activity relationships (SARs) are based on the principle that structurally similar chemicals should have similar biological activity. SARs relate specifically-defined toxicological activity of chemicals to their molecular structure and physico-chemical properties. To de...

Cumulative effects of antiandrogenic chemical mixtures and their relevance to human health risk assessment

EPA Science Inventory

Toxicological studies of defined chemical mixtures assist human health risk assessment by establishing the manner by which chemicals interact with one another to induce an effect. This paper reviews how antiandrogenic chemical mixtures can alter reproductive tract development in ...

Analysis of Cytochrome P450 CYP119 Ligand-dependent Conformational Dynamics by Two-dimensional NMR and X-ray Crystallography*

PubMed Central

Basudhar, Debashree; Madrona, Yarrow; Kandel, Sylvie; Lampe, Jed N.; Nishida, Clinton R.; de Montellano, Paul R. Ortiz

2015-01-01

Defining the conformational states of cytochrome P450 active sites is critical for the design of agents that minimize drug-drug interactions, the development of isoform-specific P450 inhibitors, and the engineering of novel oxidative catalysts. We used two-dimensional 1H,15N HSQC chemical shift perturbation mapping of 15N-labeled Phe residues and x-ray crystallography to examine the ligand-dependent conformational dynamics of CYP119. Active site Phe residues were most affected by the binding of azole inhibitors and fatty acid substrates, in agreement with active site localization of the conformational changes. This was supported by crystallography, which revealed movement of the F-G loop with various azoles. Nevertheless, the NMR chemical shift perturbations caused by azoles and substrates were distinguishable. The absence of significant chemical shift perturbations with several azoles revealed binding of ligands to an open conformation similar to that of the ligand-free state. In contrast, 4-phenylimidazole caused pronounced NMR changes involving Phe-87, Phe-144, and Phe-153 that support the closed conformation found in the crystal structure. The same closed conformation is observed by NMR and crystallography with a para-fluoro substituent on the 4-phenylimidazole, but a para-chloro or bromo substituent engendered a second closed conformation. An open conformation is thus favored in solution with many azole ligands, but para-substituted phenylimidazoles give rise to two closed conformations that depend on the size of the para-substituent. The results suggest that ligands selectively stabilize discrete cytochrome P450 conformational states. PMID:25670859

An Ultra-Trace Analysis Technique for SF6 Using Gas Chromatography with Negative Ion Chemical Ionization Mass Spectrometry.

PubMed

Jong, Edmund C; Macek, Paul V; Perera, Inoka E; Luxbacher, Kray D; McNair, Harold M

2015-07-01

Sulfur hexafluoride (SF6) is widely used as a tracer gas because of its detectability at low concentrations. This attribute of SF6 allows the quantification of both small-scale flows, such as leakage, and large-scale flows, such as atmospheric currents. SF6's high detection sensitivity also facilitates greater usage efficiency and lower operating cost for tracer deployments by reducing quantity requirements. The detectability of SF6 is produced by its high molecular electronegativity. This property provides a high potential for negative ion formation through electron capture thus naturally translating to selective detection using negative ion chemical ionization mass spectrometry (NCI-MS). This paper investigates the potential of using gas chromatography (GC) with NCI-MS for the detection of SF6. The experimental parameters for an ultra-trace SF6 detection method utilizing minimal customizations of the analytical instrument are detailed. A method for the detection of parts per trillion (ppt) level concentrations of SF6 for the purpose of underground ventilation tracer gas analysis was successfully developed in this study. The method utilized a Shimadzu gas chromatography with negative ion chemical ionization mass spectrometry system equipped with an Agilent J&W HP-porous layer open tubular column coated with an alumina oxide (Al2O3) S column. The method detection limit (MDL) analysis as defined by the Environmental Protection Agency of the tracer data showed the method MDL to be 5.2 ppt. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity

DTIC Science & Technology

2014-02-04

molecular fingerprints as descriptors for developing quantitative structure−activity relationship ( QSAR ) models and defining applicability domains with...used to define and quantify an applicability domain for either method. The importance of using applicability domains in QSAR modeling cannot be...domain from roughly 80% to 90%. These results indicated that the proposed QSAR protocol constituted a highly robust chemical mutagenicity prediction

Space filling minimal surfaces and sphere packings

NASA Astrophysics Data System (ADS)

Elser, Veit

1994-05-01

A space filling minimal surface is defined to be any embedded minimal surface without boundary with the property that the area and genus enclosed by any large spherical region scales in proportion to the volume of the region. The triply periodic minimal surfaces are one realization, but not necessarily the only one. By using the genus per unit volume of the surface, a meaningful comparison of surface areas can be made even in cases where there is no unit cell. Of the known periodic minimal surfaces this measure of the surface area is smallest for Schoen's FRD surface. This surface is one of several that is closely related to packings of spheres. Its low area is largely due to the fact that the corresponding sphere packing (fcc) has the maximal kissing number.

Graphene-Plasmonic Hybrid Platform for Label-Free SERS Biomedical Detection

NASA Astrophysics Data System (ADS)

Wang, Pu

Surface Enhanced Raman Scattering (SERS) has attracted explosive interest for the wealth of vibrational information it provides with minimal invasive effects to target analyte. Nanotechnology, especially in the form of noble metal nanoparticles exhibit unique electromagnetic and chemical characteristics that are explored to realize ultra-sensitive SERS detection in chemical and biological analysis. Graphene, atom-thick carbon monolayer, exhibits superior chemical stability and bio-compatibility. A combination of SERS-active metal nanostructures and graphene will create various synergies in SERS. The main objective of this research was to exploit the applications of the graphene-Au tip hybrid platform in SERS. The hybrid platform consists of a periodic Au nano-pyramid substrate to provide reproducible plasmonic enhancement, and the superimposed monolayer graphene sheet, serving as "built-in" Raman marker. Extensive theoretical and experimental studies were conducted to determine the potentials of the hybrid platform as SERS substrate. Results from both Finite-Domain Time-Domain (FDTD) numerical simulation and Raman scattering of graphene suggested that the hybrid platform boosted a high density of hotspots yielding 1000 times SERS enhancement of graphene bands. Ultra-high sensitivity of the hybrid platform was demonstrated by bio-molecules including dye, protein and neurotransmitters. Dopamine and serotonin can be detected and distinguished at 10-9 M concentration in the presence of human body fluid. Single molecule detection was obtained using a bi-analyte technique. Graphene supported a vibration mode dependent SERS chemical enhancement of ˜10 to the analyte. Quantitative evaluation of hotspots was presented using spatially resolved Raman mapping of graphene SERS enhancement. Graphene plays a crucial role in quantifying SERS hotspots and paves the path for defining SERS EF that could be universally applied to various SERS systems. A reproducible and statistically reliable SERS quantification approach using the hybrid platform was proposed. The SERS mapping based approach not only leverages the ultra-sensitivity but also minimizes the spot-to-spot variations. Feasibility of biomedical diagnosis with the hybrid platform was exploited by colon cancer cell sensing and time-dependent SERS of amyloid beta protein monomer. The capabilities of the platform are demonstrated by colon cancer cell detection in simulated body fluid background with cell concentration down to 50 cells /mL. Sensitivity of 95% was evidenced by Principle Components Analysis (PCA). Besides, a noticeable evolution profile of the Abeta SERS peaks was observed and attributed to the Abeta configurational change. Taken together, the results suggested the graphene-plasmonic hybrid platform can potentially deliver a biomedical detection and diagnostic imaging platform with superior sensitivity and resolution.

On the minimal risk threshold in research with children.

PubMed

Binik, Ariella

2014-01-01

To protect children in research, procedures that are not administered in the medical interests of a child must be restricted. The risk threshold for these procedures is generally measured according to the concept of minimal risk. Minimal risk is often defined according to the risks of "daily life." But it is not clear whose daily life should serve as the baseline; that is, it is not clear to whom minimal risk should refer. Commentators in research ethics often argue that "minimal risk" should refer to healthy children or the subjects of the research. I argue that neither of these interpretations is successful. I propose a new interpretation in which minimal risk refers to children who are not unduly burdened by their daily lives. I argue that children are not unduly burdened when they fare well, and I defend a substantive goods account of children's welfare.

14 CFR 25.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Chemical oxygen generators. 25.1450 Section... AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Equipment Miscellaneous Equipment § 25.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a...

14 CFR 25.1450 - Chemical oxygen generators.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Chemical oxygen generators. 25.1450 Section... AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Equipment Miscellaneous Equipment § 25.1450 Chemical oxygen generators. (a) For the purpose of this section, a chemical oxygen generator is defined as a...

The glycosaminoglycan content of the liver in bovine GM1 gangliosidosis.

PubMed

Johnson, A H; Donnelly, W J; Sheahan, B J

1977-03-01

Chemical analysis of the livers from four calves with GM1 gangliosidosis was negative for significantly elevated levels of glycosaminoglycans. The chemical findings confirmed morphological studies in which hepatic changes were minimal or absent. The findings were compared with the published evidence for the hepatic storage of glycosaminoglycans in human GM1 gangliosidosis.

Enhancing the effectiveness of polyoxyethylene in the filtration of flotation concentrate. [With polyoxyethylene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baichenko, A.A.; Kaminskii, V.S.; Sokolova, V.S.

1977-01-01

Laboratory data are presented on the degradation of polyoxyethylene during storage and under mechanical and chemical action. Provided the physico-chemical properties of the polymer are considered and conditions are adjusted to minimize its degradation during solution preparation, POE can be used as a highly effective flocculant for the commercial filtration of flotation concentrate.

Representing Lumped Markov Chains by Minimal Polynomials over Field GF(q)

NASA Astrophysics Data System (ADS)

Zakharov, V. M.; Shalagin, S. V.; Eminov, B. F.

2018-05-01

A method has been proposed to represent lumped Markov chains by minimal polynomials over a finite field. The accuracy of representing lumped stochastic matrices, the law of lumped Markov chains depends linearly on the minimum degree of polynomials over field GF(q). The method allows constructing the realizations of lumped Markov chains on linear shift registers with a pre-defined “linear complexity”.

Minimally invasive thyroid nodulectomy reduces post-operative hypothyroidism when compared with thyroid lobectomy.

PubMed

Sarkis, Leba M; Norlen, Olov; Sywak, Mark; Delbridge, Leigh

2017-05-01

It has been a long-standing surgical tenet that the minimum surgical procedure for a single thyroid nodule is lobectomy. Such an approach, however, has been associated with a significant incidence of post-operative hypothyroidism with patients becoming medication dependent for life. Thermal sealing devices have enabled local nodule excision to be undertaken safely with preservation of more residual thyroid mass. The aim of this study was to determine if this approach was associated with a reduction in post-operative hypothyroidism. This is a retrospective cohort study comprising 351 patients treated between January 2010 and December 2012. Patients were assessed at 6-8-week review. Subclinical hypothyroidism was defined as a thyroid-stimulating hormone (TSH) >4.5 mIU/L, with clinical hypothyroidism defined as both an elevated TSH and presence of clinical symptoms requiring thyroxine replacement. One hundred and ninety patients underwent open thyroid lobectomy, 86 a minimally invasive thyroid lobectomy and 75 a minimally invasive nodulectomy. There was no difference in post-operative hypothyroidism after lobectomy whether by the open (22.1%) or minimally invasive (22.1%) technique. However, after minimally invasive nodulectomy, post-operative hypothyroidism was less than one quarter (5.3%) of that following lobectomy overall (22.1%, P < 0.01). There were no differences in post-operative complications between any of the groups. Minimally invasive local nodule excision can be performed safely, with the potential for significantly reducing the rate of post-operative hypothyroidism. As such, the procedure should be considered for appropriately selected patients. © 2014 Royal Australasian College of Surgeons.

SCREENING INFORMATION DATA SETS (SIDS)

EPA Science Inventory

The Organization for Economic Cooperation and Development (OECD) is jointly investigating international high production volume (HPV) chemicals. These HPV chemicals are defined as chemicals produced in one OECD Member country in quantities above10,000 metric tons (22 million lbs) ...

ENVIRONMENTAL ENGINEERING AND ENDOCRINE DISRUPTING CHEMICALS

EPA Science Inventory

Endocrine disruptors are a class of chemicals of growing interest to the environmental community. USEPA's Risk Assessment Forum defined an endocrine disrupting chemical (EDC) as "an exogenous agent that interferes with the synthesis, secretion, transport, binding, action, or elim...

Design and Control of Chemical Grouting : Volume 3 - Engineering Practice

DOT National Transportation Integrated Search

1983-04-01

Recent improvements in the engineering practice of chemical grouting have provided increased confidence in this method of ground modification. Designers can significantly improve the success of chemical grouting by defining their grouting program obj...

REVIEW OF ALTERNATIVE ENHANCED CHEMICAL CLEANING OPTIONS FOR SRS WASTE TANKS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hay, M.; Koopman, D.

2009-08-01

A literature review was conducted to support the Task Technical and Quality Assurance Plan for Alternative Enhanced Chemical Cleaning (AECC) for sludge heel removal funded as part of the EM-21 Engineering and Technology program. The goal was to identify potential technologies or enhancements to the baseline oxalic acid cleaning process for chemically dissolving or mobilizing Savannah River Site (SRS) sludge heels. The issues with the potentially large volume of oxalate solids generated from the baseline process have driven an effort to find an improved or enhanced chemical cleaning technology for the tank heels. This literature review builds on a previousmore » review conducted in 2003. A team was charged with evaluating the information in these reviews and developing recommendations of alternative technologies to pursue. The new information in this report supports the conclusion of the previous review that oxalic acid remains the chemical cleaning agent of choice for dissolving the metal oxides and hydroxides found in sludge heels in carbon steel tanks. The potential negative impact of large volumes of sodium oxalate on downstream processes indicates that the amount of oxalic acid used for chemical cleaning needs to be minimized as much as possible or the oxalic acid must be destroyed prior to pH adjustment in the receipt tank. The most straightforward way of minimizing the volume of oxalic acid needed for chemical cleaning is through more effective mechanical cleaning. Using a mineral acid to adjust the pH of the sludge prior to adding oxalic acid may also help to minimize the volume of oxalic acid used in chemical cleaning. If minimization of oxalic acid proves insufficient in reducing the volume of oxalate salts, several methods were found that could be used for oxalic acid destruction. For some waste tank heels, another acid or even caustic treatment (or pretreatment) might be more appropriate than the baseline oxalic acid cleaning process. Caustic treatment of high aluminum sludge heels may be appropriate as a means of reducing oxalic acid usage. Reagents other than oxalic acid may also be needed for removing actinide elements from the tank heels. A systems engineering evaluation (SEE) was performed on the various alternative chemical cleaning reagents and organic oxidation technologies discussed in the literature review. The objective of the evaluation was to develop a short list of chemical cleaning reagents and oxalic acid destruction methods that should be the focus of further research and development. The results of the SEE found that eight of the thirteen organic oxidation technologies scored relatively close together. Six of the chemical cleaning reagents were also recommended for further investigation. Based on the results of the SEE and plan set out in the TTQAP the following broad areas are recommended for future study as part of the AECC task: (1) Basic Chemistry of Sludge Dissolution in Oxalic Acid: A better understanding of the variables effecting dissolution of sludge species is needed to efficiently remove sludge heels while minimizing the use of oxalic acid or other chemical reagents. Tests should investigate the effects of pH, acid concentration, phase ratios, temperature, and kinetics of the dissolution reactions of sludge components with oxalic acid, mineral acids, and combinations of oxalic/mineral acids. Real waste sludge samples should be characterized to obtain additional data on the mineral phases present in sludge heels. (2) Simulant Development Program: Current sludge simulants developed by other programs for use in waste processing tests, while compositionally similar to real sludge waste, generally have more hydrated forms of the major metal phases and dissolve more easily in acids. Better simulants containing the mineral phases identified by real waste characterization should be developed to test chemical cleaning methods. (3) Oxalic Acid Oxidation Technologies: The two Mn based oxidation methods that scored highly in the SEE should be studied to evaluate long term potential. One of the AOP's (UV/O{sub 3}/Solids Separator) is currently being implemented by the SRS liquid waste organization for use in tank heel chemical cleaning. (4) Corrosion Issues: A program will be needed to address potential corrosion issues from the use of low molarity mineral acids and mixtures of oxalic/mineral acids in the waste tanks for short durations. The addition of corrosion inhibitors to the acids to reduce corrosion rates should be investigated.« less

Economic impact of minimally invasive lumbar surgery.

PubMed

Hofstetter, Christoph P; Hofer, Anna S; Wang, Michael Y

2015-03-18

Cost effectiveness has been demonstrated for traditional lumbar discectomy, lumbar laminectomy as well as for instrumented and noninstrumented arthrodesis. While emerging evidence suggests that minimally invasive spine surgery reduces morbidity, duration of hospitalization, and accelerates return to activites of daily living, data regarding cost effectiveness of these novel techniques is limited. The current study analyzes all available data on minimally invasive techniques for lumbar discectomy, decompression, short-segment fusion and deformity surgery. In general, minimally invasive spine procedures appear to hold promise in quicker patient recovery times and earlier return to work. Thus, minimally invasive lumbar spine surgery appears to have the potential to be a cost-effective intervention. Moreover, novel less invasive procedures are less destabilizing and may therefore be utilized in certain indications that traditionally required arthrodesis procedures. However, there is a lack of studies analyzing the economic impact of minimally invasive spine surgery. Future studies are necessary to confirm the durability and further define indications for minimally invasive lumbar spine procedures.

40 CFR 712.5 - Method of identification of substances for reporting purposes.

Code of Federal Regulations, 2010 CFR

2010-07-01

... substance in practice. (1) The chemical substance in aqueous solution. (2) The chemical substance containing... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT CHEMICAL INFORMATION RULES General Provisions § 712.5 Method of... otherwise required, respondents must report only about quantities of a chemical that is defined as a...

40 CFR 712.5 - Method of identification of substances for reporting purposes.

Code of Federal Regulations, 2011 CFR

2011-07-01

... substance in practice. (1) The chemical substance in aqueous solution. (2) The chemical substance containing... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT CHEMICAL INFORMATION RULES General Provisions § 712.5 Method of... otherwise required, respondents must report only about quantities of a chemical that is defined as a...

Cumulative effects of anti-androgenic chemical mixtures and their relevance to human health risk assessment

EPA Science Inventory

Kembra L. Howdeshell and L. Earl Gray, Jr.Toxicological studies of defined chemical mixtures assist human health risk assessment by characterizing the joint action of chemicals. This presentation will review the effects of anti-androgenic chemical mixtures on reproductive tract d...

40 CFR 700.43 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... the PMN for the intermediate identifies the final product and describes the chemical reactions leading... chemical substance (each being assigned a separate PMN number by EPA) as a result of a prenotice agreement... chapter. Final product means a new chemical substance (as “new chemical substance” is defined in § 720.3...

40 CFR 700.43 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... the PMN for the intermediate identifies the final product and describes the chemical reactions leading... chemical substance (each being assigned a separate PMN number by EPA) as a result of a prenotice agreement... chapter. Final product means a new chemical substance (as “new chemical substance” is defined in § 720.3...

40 CFR 700.43 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... the PMN for the intermediate identifies the final product and describes the chemical reactions leading... chemical substance (each being assigned a separate PMN number by EPA) as a result of a prenotice agreement... chapter. Final product means a new chemical substance (as “new chemical substance” is defined in § 720.3...

40 CFR 700.43 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... the PMN for the intermediate identifies the final product and describes the chemical reactions leading... chemical substance (each being assigned a separate PMN number by EPA) as a result of a prenotice agreement... chapter. Final product means a new chemical substance (as “new chemical substance” is defined in § 720.3...

40 CFR 700.43 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... the PMN for the intermediate identifies the final product and describes the chemical reactions leading... chemical substance (each being assigned a separate PMN number by EPA) as a result of a prenotice agreement... chapter. Final product means a new chemical substance (as “new chemical substance” is defined in § 720.3...

Photon antibunching from a single lithographically defined InGaAs/GaAs quantum dot.

PubMed

Verma, V B; Stevens, Martin J; Silverman, K L; Dias, N L; Garg, A; Coleman, J J; Mirin, R P

2011-02-28

We demonstrate photon antibunching from a single lithographically defined quantum dot fabricated by electron beam lithography, wet chemical etching, and overgrowth of the barrier layers by metalorganic chemical vapor deposition. Measurement of the second-order autocorrelation function indicates g(2)(0)=0.395±0.030, below the 0.5 limit necessary for classification as a single photon source.

A comparative study on stress and compliance based structural topology optimization

NASA Astrophysics Data System (ADS)

Hailu Shimels, G.; Dereje Engida, W.; Fakhruldin Mohd, H.

2017-10-01

Most of structural topology optimization problems have been formulated and solved to either minimize compliance or weight of a structure under volume or stress constraints, respectively. Even if, a lot of researches are conducted on these two formulation techniques separately, there is no clear comparative study between the two approaches. This paper intends to compare these formulation techniques, so that an end user or designer can choose the best one based on the problems they have. Benchmark problems under the same boundary and loading conditions are defined, solved and results are compared based on these formulations. Simulation results shows that the two formulation techniques are dependent on the type of loading and boundary conditions defined. Maximum stress induced in the design domain is higher when the design domains are formulated using compliance based formulations. Optimal layouts from compliance minimization formulation has complex layout than stress based ones which may lead the manufacturing of the optimal layouts to be challenging. Optimal layouts from compliance based formulations are dependent on the material to be distributed. On the other hand, optimal layouts from stress based formulation are dependent on the type of material used to define the design domain. High computational time for stress based topology optimization is still a challenge because of the definition of stress constraints at element level. Results also shows that adjustment of convergence criterions can be an alternative solution to minimize the maximum stress developed in optimal layouts. Therefore, a designer or end user should choose a method of formulation based on the design domain defined and boundary conditions considered.

Patterns in the Physical, Chemical, and Biological Composition of Icelandic Lakes and the Dominant Factors Controlling Variability Across Watersheds

NASA Astrophysics Data System (ADS)

Greco, A.; Strock, K.; Edwards, B. R.

2017-12-01

Fourteen lakes were sampled in the southern and western area of Iceland in June of 2017. The southern systems, within the Eastern Volcanic Zone, have minimal soil development and active volcanoes that produce ash input to lakes. Lakes in the Western Volcanic Zone were more diverse and located in older bedrock with more extensively weathered soil. Physical variables (temperature, oxygen concentration, and water clarity), chemical variables (pH, conductivity, dissolved and total nitrogen and phosphorus concentrations, and dissolved organic carbon concentration), and biological variables (algal biomass) were compared across the lakes sampled in these geographic regions. There was a large range in lake characteristics, including five to eighteen times higher algal biomass in the southern systems that experience active ash input to lakes. The lakes located in the Eastern Volcanic Zone also had higher conductivity and lower pH, especially in systems receiving substantial geothermal input. These results were analyzed in the context of more extensive lake sampling efforts across Iceland (46 lakes) to determine defining characteristics of lakes in each region and to identify variables that drive heterogeneous patterns in physical, chemical, and biological lake features within each region. Coastal systems, characterized by high conductivity, and glacially-fed systems, characterized by high iron concentrations, were unique from lakes in all other regions. Clustering and principal component analyses revealed that lake type (plateau, valley, spring-fed, and direct-runoff) was not the primary factor explaining variability in lake chemistry outside of the coastal and glacial lake types. Instead, lakes differentiated along a gradient of iron concentration and total nitrogen concentration. The physical and chemical properties of subarctic lakes are especially susceptible to both natural and human-induced environmental impacts. However, relatively little is known about the contemporary physical and chemical properties of Icelandic lakes, despite their abundance and importance as freshwater resources. Here we report an analysis of the physical, chemical, and biological characteristics of a set of subarctic lakes and use spatial Information to infer controls on lake heterogeneity within and across regions.

Chemical Detection and Identification Techniques for Exobiology Flight Experiments

NASA Technical Reports Server (NTRS)

Kojiro, Daniel R.; Sheverev, Valery A.; Khromov, Nikolai A.

2002-01-01

Exobiology flight experiments require highly sensitive instrumentation for in situ analysis of the volatile chemical species that occur in the atmospheres and surfaces of various bodies within the solar system. The complex mixtures encountered place a heavy burden on the analytical Instrumentation to detect and identify all species present. The minimal resources available onboard for such missions mandate that the instruments provide maximum analytical capabilities with minimal requirements of volume, weight and consumables. Advances in technology may be achieved by increasing the amount of information acquired by a given technique with greater analytical capabilities and miniaturization of proven terrestrial technology. We describe here methods to develop analytical instruments for the detection and identification of a wide range of chemical species using Gas Chromatography. These efforts to expand the analytical capabilities of GC technology are focused on the development of detectors for the GC which provide sample identification independent of the GC retention time data. A novel new approach employs Penning Ionization Electron Spectroscopy (PIES).

Assessing the impact of industrial source emissions on atmospheric carbonaceous aerosol concentrations using routine monitoring networks.

PubMed

Sheesley, Rebecca J; Schauer, James J; Orf, Marya L

2010-02-01

Industrial sources can have a significant but poorly defined impact on ambient particulate matter concentrations in select areas. Detailed emission profiles are often not available and are hard to develop because of the diversity of emissions across time and space at large industrial complexes. A yearlong study was conducted in an industrial area in Detroit, MI, which combined real-time particle mass (tapered element oscillating microbalance) and black carbon (aetholometer) measurements with molecular marker measurements of monthly average concentrations as well as daily concentrations of select high pollution days. The goal of the study was to use the real-time data to define days in which the particulate matter concentration in the atmosphere was largely impacted by local source emissions and to use daily speciation data to derive emission profiles for the industrial source. When combined with motor vehicle exhaust, wood smoke and road dust profiles, the industrial source profile was used to determine the contribution of the local industrial source to the total organic carbon (OC) concentrations using molecular marker-chemical mass balance modeling (MM-CMB). The MM-CMB analysis revealed that the industrial source had minimal impact on the monthly average carbonaceous aerosol concentration, but contributed approximately 2 microg m(-3), or a little over one-third of the total OC, on select high-impact days.

Evaluation of the in vitro antimicrobial activity of an ethanol extract of Brazilian classified propolis on strains of Staphylococcus aureus

PubMed Central

Pamplona-Zomenhan, Lucila Coelho; Pamplona, Beatriz Coelho; da Silva, Cely Barreto; Marcucci, Maria Cristina; Mimica, Lycia Mara Jenné

2011-01-01

Staphylococcus aureus (S. aureus) is one of the most frequent causes of hospital acquired infections. With the increase in multiple drug resistant strains, natural products such as propolis are a stratagem for new product discovery. The aims of this study were: to determine the in vitro antimicrobial activity of an ethanol extract of propolis; to define the MIC50 and MIC90 (Minimal Inhibitory Concentration – MIC) against 210 strains of S. aureus; to characterize a crude sample of propolis and the respective ethanol extract as to the presence of predetermined chemical markers. The agar dilution method was used to define the MIC and the high performance liquid chromatography (HPLC) method was used to characterize the samples of propolis. MIC results ranged from 710 to 2,850 µg/mL. The MIC50 and MIC90 for the 210 strains as well as the individual analysis of American Type Culture Collection (ATCC) strains of Methicillin-susceptible Staphylococcus aureus (MSSA) and Methicillin-resistant Staphylococcus aureus (MRSA) were both 1,420 µg/mL. Based on the chromatographic analysis of the crude sample and ethanol extracted propolis, it was concluded that propolis was a mixture of the BRP (SP/MG) and BRP (PR) types. The results obtained confirm an antimicrobial activity in relation to the strains of the S. aureus tested. PMID:24031749

Numerical Simulation of Permeation from Deposited Droplets: Model Expansion

DTIC Science & Technology

1992-04-01

This is primarily due to the low vapor pressures of chemical agent simulants, which minimize the driving forces for diffusion through the gas-phase...was presented at the November 1990 CRDEC Scientific Conference on Chemical Defense Research (4]. Previous work in this area also includes a substantial...most of the overall chemical poten- tial driving force is dissipated in the gas, not the membrane phase). 1.0 l 0.9-0 A 0 0.8 - 0.7 C 0.6,, 0.00 0.25

Plasma filtering techniques for nuclear waste remediation

DOE PAGES

Gueroult, Renaud; Hobbs, David T.; Fisch, Nathaniel J.

2015-04-24

Nuclear waste cleanup is challenged by the handling of feed stocks that are both unknown and complex. Plasma filtering, operating on dissociated elements, offers advantages over chemical methods in processing such wastes. The costs incurred by plasma mass filtering for nuclear waste pretreatment, before ultimate disposal, are similar to those for chemical pretreatment. However, significant savings might be achieved in minimizing the waste mass. As a result, this advantage may be realized over a large range of chemical waste compositions, thereby addressing the heterogeneity of legacy nuclear waste.

Rotary drum separator system

NASA Technical Reports Server (NTRS)

Barone, Michael R. (Inventor); Murdoch, Karen (Inventor); Scull, Timothy D. (Inventor); Fort, James H. (Inventor)

2009-01-01

A rotary phase separator system generally includes a step-shaped rotary drum separator (RDS) and a motor assembly. The aspect ratio of the stepped drum minimizes power for both the accumulating and pumping functions. The accumulator section of the RDS has a relatively small diameter to minimize power losses within an axial length to define significant volume for accumulation. The pumping section of the RDS has a larger diameter to increase pumping head but has a shorter axial length to minimize power losses. The motor assembly drives the RDS at a low speed for separating and accumulating and a higher speed for pumping.

New approach for producing chemical templates over large area by Molecular Transfer Printing

NASA Astrophysics Data System (ADS)

Inoue, Takejiro; Janes, Dustin; Ren, Jiaxing; Willson, Grant; Ellison, Christopher; Nealey, Paul

2014-03-01

Fabrication of well-defined chemically patterned surfaces is crucially important to the development of next generation microprocessors, hard disk memory devices, photonic/plasmonic devices, separation membranes, and biological microarrays. One promising patterning method in these fields is Molecular Transfer Printing (MTP), which replicates chemical patterns with feature dimensions of the order of 10nm utilizing a master template defined by the microphase separated domains of a block copolymer thin film. The total transfer printing area achievable by MTP has so far been limited by the contact area between two rigid substrates. Therefore, strategies to make conformal contact between substrates could be practically useful because a single lithographically-defined starting pattern could be used to fabricate many replicates by a low-cost process. Here we show a new approach that utilizes a chemically deposited SiN layer and a liquid conformal layer to enable transfer printing of chemical patterns upon thermal annealing over large, continuous areas. We anticipate that our process could be integrated into Step and Flash Imprint Lithography (SFIL) tools to achieve conformal layer thicknesses thin and uniform enough to permit pattern transfer through a dry-etch protocol.

Mars Ascent Vehicle Design for Human Exploration

NASA Technical Reports Server (NTRS)

Polsgrove, Tara; Thomas, Dan; Sutherlin, Steven; Stephens, Walter; Rucker, Michelle

2015-01-01

In NASA's evolvable Mars campaign, transportation architectures for human missions to Mars rely on a combination of solar electric propulsion and chemical propulsion systems. Minimizing the Mars ascent vehicle (MAV) mass is critical in reducing the overall lander mass and also eases the requirements placed on the transportation stages. This paper presents the results of a conceptual design study to obtain a minimal MAV configuration, including subsystem designs and mass summaries.

The Use of Wetting Agents/Fume Supressants for Minimizing the Atmospheric Emissions from Hard Chromium Electroplating Baths

DTIC Science & Technology

2003-08-01

ESTCP FINAL REPORT For THE USE OF WETTING AGENTS/ FUME SUPPRESSANTS FOR MINIMIZING THE ATMOSPHERIC EMISSIONS FROM HARD CHROMIUM ...Introduction This project demonstrates that a “third” generation wetting agent / fume suppressant (WA/FS) chemical additive to hard chromium ...DOD operations fall in the same category.) Several papers, including Use of Fume Suppressants in Hard Chromium Baths - Quality Testing and Use

Conversion of laser energy to gas kinetic energy

NASA Technical Reports Server (NTRS)

Caledonia, G. E.

1976-01-01

Techniques for the gas phase absorption of laser radiation for ultimate conversion to gas kinetic energy are discussed. Particular emphasis is placed on absorption by the vibration rotation bands of diatomic molecules at high pressures. This high pressure absorption appears to offer efficient conversion of laser energy to gas translational energy. Bleaching and chemical effects are minimized and the variation of the total absorption coefficient with temperature is minimal.

Selective protection of poly(tetra-fluoroethylene) from effects of chemical etching

DOEpatents

Martinez, Robert J.; Rye, Robert R.

1991-01-01

A photolithographic method for treating an article formed of polymeric material comprises subjecting portions of a surface of the polymeric article to ionizing radiation; and then subjecting the surface to chemical etching. The ionizing radiation treatment according to the present invention minimizes the effect of the subseuent chemical etching treatment. Thus, selective protection from the effects of chemical etching can be easily provided. The present invention has particular applicability to articles formed of fluorocarbons, such as PTFE. The ionizing radiation employed in the method may comprise Mg(k.alpha.) X-rays or lower-energy electrons.

CWA Section 404 Mitigation

EPA Pesticide Factsheets

The Council on Environmental Quality has defined mitigation in its implementing regulations for the National Environmental Policy Act to include avoiding, minimizing, rectifying, reducing over time, and compensating for impacts.

THYROID HORMONE DISRUPTION: FROM KINETICS TO DYNAMICS.

EPA Science Inventory

A wide range of chemicals with diverse structures act as thyroid disrupting chemicals (TDCs). Broadly defined, TDCs are chemicals that alter the structure or function of the thyroid gland, alter regulatory enzymes associated with thyroid hormones (THs), or change circulating or t...

A laboratory exercise using a physical model for demonstrating countercurrent heat exchange.

PubMed

Loudon, Catherine; Davis-Berg, Elizabeth C; Botz, Jason T

2012-03-01

A physical model was used in a laboratory exercise to teach students about countercurrent exchange mechanisms. Countercurrent exchange is the transport of heat or chemicals between fluids moving in opposite directions separated by a permeable barrier (such as blood within adjacent blood vessels flowing in opposite directions). Greater exchange of heat or chemicals between the fluids occurs when the flows are in opposite directions (countercurrent) than in the same direction (concurrent). When a vessel loops back on itself, countercurrent exchange can occur between the two arms of the loop, minimizing loss or uptake at the bend of the loop. Comprehension of the physical principles underlying countercurrent exchange helps students to understand how kidneys work and how modifications of a circulatory system can influence the movement of heat or chemicals to promote or minimize exchange and reinforces the concept that heat and chemicals move down their temperature or concentration gradients, respectively. One example of a well-documented countercurrent exchanger is the close arrangement of veins and arteries inside bird legs; therefore, the setup was arranged to mimic blood vessels inside a bird leg, using water flowing inside tubing as a physical proxy for blood flow within blood vessels.

Biochemical stabilization of glucagon at alkaline pH.

PubMed

Caputo, Nicholas; Jackson, Melanie A; Castle, Jessica R; El Youssef, Joseph; Bakhtiani, Parkash A; Bergstrom, Colin P; Carroll, Julie M; Breen, Matthew E; Leonard, Gerald L; David, Larry L; Roberts, Charles T; Ward, W Kenneth

2014-11-01

For patients with type 1 diabetes mellitus, a bihormonal artificial endocrine pancreas system utilizing glucagon and insulin has been found to stabilize glycemic control. However, commercially available formulations of glucagon cannot currently be used in such systems because of physical instability characterized by aggregation and chemical degradation. Storing glucagon at pH 10 blocks protein aggregation but results in chemical degradation. Reductions in pH minimize chemical degradation, but even small reductions increase protein aggregation. We hypothesized that common pharmaceutical excipients accompanied by a new excipient would inhibit glucagon aggregation at an alkaline pH. As measured by tryptophan intrinsic fluorescence shift and optical density at 630 nm, protein aggregation was indeed minimized when glucagon was formulated with curcumin and albumin. This formulation also reduced chemical degradation, measured by liquid chromatography with mass spectrometry. Biological activity was retained after aging for 7 days in an in vitro cell-based bioassay and also in Yorkshire swine. Based on these findings, a formulation of glucagon stabilized with curcumin, polysorbate-80, l-methionine, and albumin at alkaline pH in glycine buffer may be suitable for extended use in a portable pump in the setting of a bihormonal artificial endocrine pancreas.

Biochemical Stabilization of Glucagon at Alkaline pH

PubMed Central

Jackson, Melanie A.; Castle, Jessica R.; El Youssef, Joseph; Bakhtiani, Parkash A.; Bergstrom, Colin P.; Carroll, Julie M.; Breen, Matthew E.; Leonard, Gerald L.; David, Larry L.; Roberts, Charles T.; Ward, W. Kenneth

2014-01-01

Abstract Background: For patients with type 1 diabetes mellitus, a bihormonal artificial endocrine pancreas system utilizing glucagon and insulin has been found to stabilize glycemic control. However, commercially available formulations of glucagon cannot currently be used in such systems because of physical instability characterized by aggregation and chemical degradation. Storing glucagon at pH 10 blocks protein aggregation but results in chemical degradation. Reductions in pH minimize chemical degradation, but even small reductions increase protein aggregation. We hypothesized that common pharmaceutical excipients accompanied by a new excipient would inhibit glucagon aggregation at an alkaline pH. Methods and Results: As measured by tryptophan intrinsic fluorescence shift and optical density at 630 nm, protein aggregation was indeed minimized when glucagon was formulated with curcumin and albumin. This formulation also reduced chemical degradation, measured by liquid chromatography with mass spectrometry. Biological activity was retained after aging for 7 days in an in vitro cell-based bioassay and also in Yorkshire swine. Conclusions: Based on these findings, a formulation of glucagon stabilized with curcumin, polysorbate-80, l-methionine, and albumin at alkaline pH in glycine buffer may be suitable for extended use in a portable pump in the setting of a bihormonal artificial endocrine pancreas. PMID:24968220

Forensic applications of ambient ionization mass spectrometry.

PubMed

Ifa, Demian R; Jackson, Ayanna U; Paglia, Giuseppe; Cooks, R Graham

2009-08-01

This review highlights and critically assesses forensic applications in the developing field of ambient ionization mass spectrometry. Ambient ionization methods permit the ionization of samples outside the mass spectrometer in the ordinary atmosphere, with minimal sample preparation. Several ambient ionization methods have been created since 2004 and they utilize different mechanisms to create ions for mass-spectrometric analysis. Forensic applications of these techniques--to the analysis of toxic industrial compounds, chemical warfare agents, illicit drugs and formulations, explosives, foodstuff, inks, fingerprints, and skin--are reviewed. The minimal sample pretreatment needed is illustrated with examples of analysis from complex matrices (e.g., food) on various substrates (e.g., paper). The low limits of detection achieved by most of the ambient ionization methods for compounds of forensic interest readily offer qualitative confirmation of chemical identity; in some cases quantitative data are also available. The forensic applications of ambient ionization methods are a growing research field and there are still many types of applications which remain to be explored, particularly those involving on-site analysis. Aspects of ambient ionization currently undergoing rapid development include molecular imaging and increased detection specificity through simultaneous chemical reaction and ionization by addition of appropriate chemical reagents.

Robotic surgery update.

PubMed

Jacobsen, G; Elli, F; Horgan, S

2004-08-01

Minimally invasive surgical techniques have revolutionized the field of surgery. Telesurgical manipulators (robots) and new information technologies strive to improve upon currently available minimally invasive techniques and create new possibilities. A retrospective review of all robotic cases at a single academic medical center from August 2000 until November 2002 was conducted. A comprehensive literature evaluation on robotic surgical technology was also performed. Robotic technology is safely and effectively being applied at our institution. Robotic and information technologies have improved upon minimally invasive surgical techniques and created new opportunities not attainable in open surgery. Robotic technology offers many benefits over traditional minimal access techniques and has been proven safe and effective. Further research is needed to better define the optimal application of this technology. Credentialing and educational requirements also need to be delineated.

Film processing investigation. [improved chemical mixing system

NASA Technical Reports Server (NTRS)

Kelly, J. L.

1972-01-01

The present operational chemical mixing system for the Photographic Technology Division is evaluated, and the limitations are defined in terms of meeting the present and programmed chemical supply and delivery requirements. A major redesign of the entire chemical mixing, storage, analysis, and supply system is recommended. Other requirements for immediate and future implementations are presented.

46 CFR 188.10-7 - Chemical stores.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 7 2011-10-01 2011-10-01 false Chemical stores. 188.10-7 Section 188.10-7 Shipping... PROVISIONS Definition of Terms Used in This Subchapter § 188.10-7 Chemical stores. This term means those chemicals intended for use in the performance of the vessel's scientific activities and is further defined...

46 CFR 188.10-7 - Chemical stores.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 7 2010-10-01 2010-10-01 false Chemical stores. 188.10-7 Section 188.10-7 Shipping... PROVISIONS Definition of Terms Used in This Subchapter § 188.10-7 Chemical stores. This term means those chemicals intended for use in the performance of the vessel's scientific activities and is further defined...

21 CFR 1300.02 - Definitions relating to listed chemicals.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 9 2011-04-01 2011-04-01 false Definitions relating to listed chemicals. 1300.02....02 Definitions relating to listed chemicals. (a) Any term not defined in this part shall have the... international transaction in a listed chemical by— (i) Negotiating contracts; (ii) Serving as an agent or...

Protecting Children from Chemical Exposure: Social Work and U.S. Social Welfare Policy.

ERIC Educational Resources Information Center

Rogge, Mary E.; Combs-Orme, Terri

2003-01-01

Defines chemical contamination and reviews data regarding the ubiquity of toxic chemicals. Describes major risk pathways to fetuses and children at different developmental stages and discusses evidence regarding exposure and harm to children from chemical contamination. Reviews the roles for social workers in protecting current and future…

21 CFR 1300.02 - Definitions relating to listed chemicals.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 9 2013-04-01 2013-04-01 false Definitions relating to listed chemicals. 1300.02....02 Definitions relating to listed chemicals. (a) Any term not defined in this part shall have the... respect to the sale or purchase of a scheduled listed chemical product, means a sale or purchase for...

46 CFR 188.10-7 - Chemical stores.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 7 2013-10-01 2013-10-01 false Chemical stores. 188.10-7 Section 188.10-7 Shipping... PROVISIONS Definition of Terms Used in This Subchapter § 188.10-7 Chemical stores. This term means those chemicals intended for use in the performance of the vessel's scientific activities and is further defined...

46 CFR 188.10-7 - Chemical stores.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 7 2014-10-01 2014-10-01 false Chemical stores. 188.10-7 Section 188.10-7 Shipping... PROVISIONS Definition of Terms Used in This Subchapter § 188.10-7 Chemical stores. This term means those chemicals intended for use in the performance of the vessel's scientific activities and is further defined...

21 CFR 1300.02 - Definitions relating to listed chemicals.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Definitions relating to listed chemicals. 1300.02....02 Definitions relating to listed chemicals. (a) Any term not defined in this part shall have the... respect to the sale or purchase of a scheduled listed chemical product, means a sale or purchase for...

21 CFR 1300.02 - Definitions relating to listed chemicals.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 9 2012-04-01 2012-04-01 false Definitions relating to listed chemicals. 1300.02....02 Definitions relating to listed chemicals. (a) Any term not defined in this part shall have the... respect to the sale or purchase of a scheduled listed chemical product, means a sale or purchase for...

46 CFR 188.10-7 - Chemical stores.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 7 2012-10-01 2012-10-01 false Chemical stores. 188.10-7 Section 188.10-7 Shipping... PROVISIONS Definition of Terms Used in This Subchapter § 188.10-7 Chemical stores. This term means those chemicals intended for use in the performance of the vessel's scientific activities and is further defined...

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-10-07

Marcus theory of electron transfer (ET) and Förster theory of excitation energy transfer (EET) rely on the Condon approximation and the theoretical availability of initial and final states of ET and EET reactions, often called diabatic states. Recently [Subotnik et al., J. Chem. Phys. 130, 234102 (2009)], diabatic states for practical calculations of ET and EET reactions were defined in terms of their interactions with the surrounding environment. However, from a purely theoretical standpoint, the definition of diabatic states must arise from the minimization of the dynamic couplings between the trial diabatic states. In this work, we show that if the Condon approximation is valid, then a minimization of the derived dynamic couplings leads to corresponding diabatic states for ET reactions taking place in solution by diagonalization of the dipole moment matrix, which is equivalent to a Boys localization algorithm; while for EET reactions in solution, diabatic states are found through the Edmiston-Ruedenberg localization algorithm. In the derivation, we find interesting expressions for the environmental contribution to the dynamic coupling of the adiabatic states in condensed-phase processes. In one of the cases considered, we find that such a contribution is trivially evaluable as a scalar product of the transition dipole moment with a quantity directly derivable from the geometry arrangement of the nuclei in the molecular environment. Possibly, this has applications in the evaluation of dynamic couplings for large scale simulations. © 2011 American Institute of Physics

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

DOE PAGES

Kent, Paul R.; Krogel, Jaron T.

2017-06-22

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energymore » and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+/4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Finally, our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kent, Paul R.; Krogel, Jaron T.

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energymore » and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+/4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Finally, our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.« less

Chemically defined medium and Caenorhabditis elegans

NASA Technical Reports Server (NTRS)

Szewczyk, Nathaniel J.; Kozak, Elena; Conley, Catharine A.

2003-01-01

BACKGROUND: C. elegans has been established as a powerful genetic system. Use of a chemically defined medium (C. elegans Maintenance Medium (CeMM)) now allows standardization and systematic manipulation of the nutrients that animals receive. Liquid cultivation allows automated culturing and experimentation and should be of use in large-scale growth and screening of animals. RESULTS: We find that CeMM is versatile and culturing is simple. CeMM can be used in a solid or liquid state, it can be stored unused for at least a year, unattended actively growing cultures may be maintained longer than with standard techniques, and standard C. elegans protocols work well with animals grown in defined medium. We also find that there are caveats to using defined medium. Animals in defined medium grow more slowly than on standard medium, appear to display adaptation to the defined medium, and display altered growth rates as they change the composition of the defined medium. CONCLUSIONS: As was suggested with the introduction of C. elegans as a potential genetic system, use of defined medium with C. elegans should prove a powerful tool.

Examining the recent climate through the lens of ecology: inferences from temporal pattern analysis.

Treesearch

Paul F. Hessburg; Ellen E. Kuhlmann; Thomas W. Swetnam

2005-01-01

Ecological theory asserts that the climate of a region exerts top-down controls on regional ecosystem patterns and processes, across space and time. To provide empirical evidence of climatic controls, it would be helpful to define climatic regions that minimized variance in key climate attributes, within climatic regions-define the periods and features of climatic...

77 FR 76164 - Shipping Coordinating Committee; Notice of Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-26

... atmospheric pollution --Development of international measures for minimizing the transfer of invasive aquatic... pollution hazards of chemicals and preparation of consequential amendments --Additional guidelines for...

Minimization of Defective Products in The Department of Press Bridge & Rib Through Six Sigma DMAIC Phases

NASA Astrophysics Data System (ADS)

Rochman, YA; Agustin, A.

2017-06-01

This study proposes the DMAIC Six Sigma approach of Define, Measure, Analyze, Improve/Implement and Control (DMAIC) to minimizing the number of defective products in the bridge & rib department. There are 5 types of defects were the most dominant are broken rib, broken sound board, strained rib, rib sliding and sound board minori. The imperative objective is to improve the quality through the DMAIC phases. In the define phase, the critical to quality (CTQ) parameters was identified minimization of product defects through the pareto chart and FMEA. In this phase, to identify waste based on the current value stream mapping. In the measure phase, the specified control limits product used to maintain the variations of the product, the calculation of the value of DPMO (Defect Per Million Opportunities) and the calculation of the value of sigma level. In analyze phase, determine the type of defect of the most dominant and identify the causes of defective products. In the improve phase, the existing design was modified through various alternative solutions by conducting brainstorming sessions. In this phase, the solution was identified based on the results of FMEA. Improvements were made to the seven priority causes of disability based on the highest RPN value. In the control phase, focusing on improvements to be made. Proposed improvements include making and define standard operating procedures, improving the quality and eliminate waste defective products.

A Chemical Properties Simulator to Support Integrated Environmental Modeling

EPA Science Inventory

Users of Integrated Environmental Modeling (IEM) systems are responsible for defining individual chemicals and their properties, a process that is time-consuming at best and overwhelming at worst, especially for new chemicals with new structures. A software tool is needed to allo...

THE FUTURE OF TOXICOLOGY-PREDICTIVE TOXICOLOGY: AN EXPANDED VIEW OF CHEMICAL TOXICITY

EPA Science Inventory

A chemistry approach to predictive toxicology relies on structure−activity relationship (SAR) modeling to predict biological activity from chemical structure. Such approaches have proven capabilities when applied to well-defined toxicity end points or regions of chemical space. T...

A fluorescence high throughput screening method for the detection of reactive electrophiles as potential skin sensitizers.

PubMed

Avonto, Cristina; Chittiboyina, Amar G; Rua, Diego; Khan, Ikhlas A

2015-12-01

Skin sensitization is an important toxicological end-point in the risk assessment of chemical allergens. Because of the complexity of the biological mechanisms associated with skin sensitization, integrated approaches combining different chemical, biological and in silico methods are recommended to replace conventional animal tests. Chemical methods are intended to characterize the potential of a sensitizer to induce earlier molecular initiating events. The presence of an electrophilic mechanistic domain is considered one of the essential chemical features to covalently bind to the biological target and induce further haptenation processes. Current in chemico assays rely on the quantification of unreacted model nucleophiles after incubation with the candidate sensitizer. In the current study, a new fluorescence-based method, 'HTS-DCYA assay', is proposed. The assay aims at the identification of reactive electrophiles based on their chemical reactivity toward a model fluorescent thiol. The reaction workflow enabled the development of a High Throughput Screening (HTS) method to directly quantify the reaction adducts. The reaction conditions have been optimized to minimize solubility issues, oxidative side reactions and increase the throughput of the assay while minimizing the reaction time, which are common issues with existing methods. Thirty-six chemicals previously classified with LLNA, DPRA or KeratinoSens™ were tested as a proof of concept. Preliminary results gave an estimated 82% accuracy, 78% sensitivity, 90% specificity, comparable to other in chemico methods such as Cys-DPRA. In addition to validated chemicals, six natural products were analyzed and a prediction of their sensitization potential is presented for the first time. Copyright © 2015 Elsevier Inc. All rights reserved.

Occupational risk and toxicology evaluations of industrial water conditioning.

PubMed

Broussard, G; Bramanti, O; Marchese, F M

1997-08-01

This study addresses the chemical and toxicological questions due to the wide use of chemical treatment programmes for industrial cooling water. First, natural problems encountered in cooling tower systems were presented and grouped into three categories: (i) scaling; (ii) corrosion and (iii) biofouling. Chemical solutions adopted in industrial plants were outlined for each one in order to minimize damage and categorized as shut-down, production loss, heat transfer reduction, upsets, etc. Above all, the purpose of the work was to identify the most dangerous chemicals normally used, which means sources of chemical risk for safety workers and their environment; thus, symptoms of exposure, prevention measures and protection tools are also described.

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

NASA Astrophysics Data System (ADS)

Chen, Chen; Arntsen, Christopher; Voth, Gregory A.

2017-10-01

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

Robotic intelligence kernel

DOEpatents

Bruemmer, David J [Idaho Falls, ID

2009-11-17

A robot platform includes perceptors, locomotors, and a system controller. The system controller executes a robot intelligence kernel (RIK) that includes a multi-level architecture and a dynamic autonomy structure. The multi-level architecture includes a robot behavior level for defining robot behaviors, that incorporate robot attributes and a cognitive level for defining conduct modules that blend an adaptive interaction between predefined decision functions and the robot behaviors. The dynamic autonomy structure is configured for modifying a transaction capacity between an operator intervention and a robot initiative and may include multiple levels with at least a teleoperation mode configured to maximize the operator intervention and minimize the robot initiative and an autonomous mode configured to minimize the operator intervention and maximize the robot initiative. Within the RIK at least the cognitive level includes the dynamic autonomy structure.

Reactive Nitrogen in Asian Continental Outflow over the Western Pacific: Results from the NASA Transport and Chemical Evolution over the Pacific (TRACE-P)Airborne Mission

NASA Technical Reports Server (NTRS)

Talbot, R.; Dibb, J.; Scheuer, E.; Seid, G.; Russo, R.; Sandholm, S.; Tan, D.; Blake, D.; Blake, N.; Singh, H.

2003-01-01

We present here results for reactive nitrogen species measured aboard the NASA DC-8 aircraft during the Transport and Chemical Evolution over the Pacific TRACE-P) mission. The large-scale distributions total reactive nitrogen (NO(sub y,sum) = NO + NO2 + HNO3 + PAN + C(sub 1)-C(sub 5) alkyl nitrates) and O3 and CO were better defined in the boundary layer with significant degradation of the relationships as altitude increased. Typically, NO(sub y,sum) was enhanced over background levels of approx.260 pptv by 20-to-30-fold. The ratio C2H2/CO had values of 1-4 at altitudes up to 10 km and as far eastward as 150degE, implying significant vertical mixing of air parcels followed by rapid advection across the Pacific. Analysis air parcels originating from five principal Asian source regions showed that HNO3 and PAN dominated NO(sub y,sum). Correlations of NO(sub y,sum) with C2Cl4 (urban tracer) were not well defined in any of the source regions, and they were only slightly better with CH3Cl (biomass tracer). Air parcels over the western Pacific contained a complex mixture of emission sources that are not easily resolvable as shown by analysis of the Shanghai mega-city plume. It contained an intricate mixture of pollution emissions and exhibited the highest mixing ratios of NO(sub y,sum) species observed during TRACE-P. Comparison of tropospheric chemistry between the earlier PEM-West B mission and the recent TRACE-P data showed that in the boundary layer significant increases in the mixing ratios of NO(sub y,sum)species have occurred, but the middle and upper troposphere seems to have been affected minimally by increasing emissions on the Asian continent over the last 7 years.

Chemical & Material Risk Management Initiatives: Reach & Cr6+ Strategies (Briefing Charts)

DTIC Science & Technology

2011-02-01

Definition Acquisition, Technology and Logistics 17 DoD Hexavalent Chromium Minimization Strategy Non‐ Chrome  Primer Acquisition, Technology and...Logistics 18 Hexavalent Chromium (Cr6+) - Some Facts • Cr6+ compounds are wonderful corrosion inhibitors • Cr6+ compounds are highly toxic – We’ve learned...and Logistics 21 DoD Hexavalent Chromium Minimization Policy Acquisition, Technology and Logistics 22 Myth-busters • The DoD policy does not ban the

Woodbridge Research Facility Remedial Investigation/Feasibility Study; Focused Feasibility Study for Operable Unit One

DTIC Science & Technology

1997-11-01

by minimizing leachate . Alternatives 1 and 2 affect no changes in toxicity, mobility, or volume. Short-Term Effectiveness Short-term effectiveness...result of contaminant interactions with other in situ chemicals. • Phytoremediation uses existing plants and trees to incorporate contaminants into... leachate is minimized. Alternatives 1 and 2 effect no changes in toxicity, mobility, or volume. 8.3.6 Short-Term Effectiveness Short-term effectiveness is

Evolution of sequence-defined highly functionalized nucleic acid polymers

NASA Astrophysics Data System (ADS)

Chen, Zhen; Lichtor, Phillip A.; Berliner, Adrian P.; Chen, Jonathan C.; Liu, David R.

2018-03-01

The evolution of sequence-defined synthetic polymers made of building blocks beyond those compatible with polymerase enzymes or the ribosome has the potential to generate new classes of receptors, catalysts and materials. Here we describe a ligase-mediated DNA-templated polymerization and in vitro selection system to evolve highly functionalized nucleic acid polymers (HFNAPs) made from 32 building blocks that contain eight chemically diverse side chains on a DNA backbone. Through iterated cycles of polymer translation, selection and reverse translation, we discovered HFNAPs that bind proprotein convertase subtilisin/kexin type 9 (PCSK9) and interleukin-6, two protein targets implicated in human diseases. Mutation and reselection of an active PCSK9-binding polymer yielded evolved polymers with high affinity (KD = 3 nM). This evolved polymer potently inhibited the binding between PCSK9 and the low-density lipoprotein receptor. Structure-activity relationship studies revealed that specific side chains at defined positions in the polymers are required for binding to their respective targets. Our findings expand the chemical space of evolvable polymers to include densely functionalized nucleic acids with diverse, researcher-defined chemical repertoires.

Curriculum Assessment as a Direct Tool in ABET Outcomes Assessment in a Chemical Engineering Programme

ERIC Educational Resources Information Center

Abu-Jdayil, Basim; Al-Attar, Hazim

2010-01-01

The chemical engineering programme at the United Arab Emirates University is designed to fulfil the Accreditation Board for Engineering and Technology (ABET) (A-K) EC2000 criteria. The Department of Chemical & Petroleum Engineering has established a well-defined process for outcomes assessment for the chemical engineering programme in order to…

EPCRA Section 304

EPA Pesticide Factsheets

Overview of emergency release notification requirements under Emergency Planning and Community Right-to-Know Act. If an accidental chemical release exceeds the applicable minimal reportable quantity, the facility must notify SERCs and the NRC.

Defining the relationship between individuals’ aggregate and maximum source-specific exposures

EPA Science Inventory

The concepts of aggregate and source-specific exposures play an important role in chemical risk management. The concepts of aggregate and source-specific exposures play an important role in chemical risk management. Aggregate exposure to a chemical refers to combined exposures fr...

A Chemical Properties Simulator to Support Integrated Environmental Modeling (proceeding)

EPA Science Inventory

Users of Integrated Environmental Modeling (IEM) systems are responsible for defining individual chemicals and their properties, a process that is time-consuming at best and overwhelming at worst, especially for new chemicals with new structures. A software tool is needed to allo...

The use of minimal spanning trees in particle physics

DOE PAGES

Rainbolt, J. Lovelace; Schmitt, M.

2017-02-14

Minimal spanning trees (MSTs) have been used in cosmology and astronomy to distinguish distributions of points in a multi-dimensional space. They are essentially unknown in particle physics, however. We briefly define MSTs and illustrate their properties through a series of examples. We show how they might be applied to study a typical event sample from a collider experiment and conclude that MSTs may prove useful in distinguishing different classes of events.

The use of minimal spanning trees in particle physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rainbolt, J. Lovelace; Schmitt, M.

Minimal spanning trees (MSTs) have been used in cosmology and astronomy to distinguish distributions of points in a multi-dimensional space. They are essentially unknown in particle physics, however. We briefly define MSTs and illustrate their properties through a series of examples. We show how they might be applied to study a typical event sample from a collider experiment and conclude that MSTs may prove useful in distinguishing different classes of events.

Technology Assessment for Future MILSATCOM Systems; An Update of the EHF Bands

DTIC Science & Technology

1980-10-01

converging these efforts, the MSO has prepared a "Technology Development Program Plan" ( TDPP ). The TOPP defines a coordinated approach to the R&D...required to insure the availability of the technology necessary to support future systems. Some of the objectives of the TDPP are: to minimize...and TDPP have illuminated the need for technology development efforts directed toward minimizing the cost- risk and schedule-risk, and insuring the

47 CFR 95.831 - Service requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... that it provides substantial service within the service area. Substantial service is defined as a service that is sound, favorable, and substantially above a level of service which might minimally warrant...

The role of water repellents and chemicals in controlling mildew on wood exposed outdoors

Treesearch

W. C. Feist

1984-01-01

The natural look of wood siding, and the retention of that look, has become increasingly popular over the past several years. Many new commercial formulations are being offered for use as clear natural wood finishes. A successful finish will retain color, control mold and mildew, and minimize weathering. Some of these formulations contain a chemical as a mildewcide (...

Post-Decontamination Vapor Sampling and Analytical Test Methods

DTIC Science & Technology

2015-08-12

construction materials (e.g., acrylic, stainless steel , glass, etc.) for containing the chemical contaminants, coupons, coupon holders, and decontaminant(s...made of inert materials, e.g., stainless steel , T6061 aluminum, or equivalent. The construction material may be treated to further minimize...include glove ports. The chamber may have certified fume hoods for the containment of toxic chemicals. All exhaust air must be filtered to

Vertically-aligned sandwich nanowires enhance the photoelectrochemical reduction of hydrogen peroxide: hierarchical formation on carbon nanotubes of cadmium sulfide quantum dots and Prussian blue nanocoatings.

PubMed

Gong, Kuanping

2015-07-01

We describe a vertically-aligned array of sandwiched nanowires comprising Prussian blue (PB) nanocoating-carbon nanotube (CNT) core-shell structures with CdS particles positioning at the core/shell interface, viz. PB/CdS/CNT. The PB/CdS/CNT electrode thus constructed are noticeable in synchronically harvesting photon-, ionic-, and chemical-energies, respectively, from visible light radiation, K(+) uptaking and releasing, and the reduction of H2O2. In 0.2 M K2SO4 aqueous solution, the photoelectrocatalytic reduction of 1.5 mM H2O2 at PB/CdS/CNT delivered the current density as high as 1.91 mA/cm(2) at reduced overpotential, that is, three times that at the Pt/C. This superb performance is causally linked to the judicious choice of materials and their assembly into defining sandwich nanostructures wherein the three components closely cooperate with each other in the photoelectrocatalytic reduction of H2O2, including photo-induced charge separation in CdS, spontaneous electron injection into PB due to its relatively low Fermi level, and the electrocatalytic reduction of H2O2 by PB via an electrochemical-chemical-electrochemical reaction mechanism. The structural alignment of PB/CdS/CNT ensures the simplest pathway for the mass diffusion and electron shuttle, and a high surface area accessible to the chemical and electrochemical reactions, so as to minimize the concentration- and electrochemical-polarization and thus ensure the fast overall kinetics of the electrode reaction. Copyright © 2014 Elsevier Inc. All rights reserved.

Experimental Monitoring of Cr(VI) Bio-reduction Using Electrochemical Geophysics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Birsen Canan; Gary R. Olhoeft; William A. Smith

2007-09-01

Many Department of Energy (DOE) sites are contaminated with highly carcinogenic hexavalent chromium (Cr(VI)). In this research, we explore the feasibility of applying complex resistivity to the detection and monitoring of microbially-induced reduction of hexavalent chromium (Cr(VI)) to a less toxic form (Cr(III)). We hope to measure the change in ionic concentration that occurs during this reduction reaction. This form of reduction promises to be an attractive alternative to more expensive remedial treatment methods. The specific goal of this research is to define the minimum and maximum concentration of the chemical and biological compounds in contaminated samples for which themore » Cr(VI) - Cr(III) reduction processes could be detected via complex resistivity. There are three sets of experiments, each comprised of three sample columns. The first experiment compares three concentrations of Cr(VI) at the same bacterial cell concentration. The second experiment establishes background samples with, and without, Cr(VI) and bacterial cells. The third experiment examines the influence of three different bacterial cell counts on the same concentration of Cr(VI). A polarization relaxation mechanism was observed between 10 and 50 Hz. The polarization mechanism, unfortunately, was not unique to bio-chemically active samples. Spectral analysis of complex resistivity data, however, showed that the frequency where the phase minimum occurred was not constant for bio-chemically active samples throughout the experiment. A significant shifts in phase minima occurred between 10 to 20 Hz from the initiation to completion of Cr(VI) reduction. This phenomena was quantified using the Cole-Cole model and the Marquardt-Levenberg nonlinear least square minimization method. The data suggests that the relaxation time and the time constant of this relaxation are the Cole-Cole parameters most sensitive to changes in biologically-induced reduction of Cr(VI).« less

Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography.

PubMed

Basudhar, Debashree; Madrona, Yarrow; Kandel, Sylvie; Lampe, Jed N; Nishida, Clinton R; de Montellano, Paul R Ortiz

2015-04-17

Defining the conformational states of cytochrome P450 active sites is critical for the design of agents that minimize drug-drug interactions, the development of isoform-specific P450 inhibitors, and the engineering of novel oxidative catalysts. We used two-dimensional (1)H,(15)N HSQC chemical shift perturbation mapping of (15)N-labeled Phe residues and x-ray crystallography to examine the ligand-dependent conformational dynamics of CYP119. Active site Phe residues were most affected by the binding of azole inhibitors and fatty acid substrates, in agreement with active site localization of the conformational changes. This was supported by crystallography, which revealed movement of the F-G loop with various azoles. Nevertheless, the NMR chemical shift perturbations caused by azoles and substrates were distinguishable. The absence of significant chemical shift perturbations with several azoles revealed binding of ligands to an open conformation similar to that of the ligand-free state. In contrast, 4-phenylimidazole caused pronounced NMR changes involving Phe-87, Phe-144, and Phe-153 that support the closed conformation found in the crystal structure. The same closed conformation is observed by NMR and crystallography with a para-fluoro substituent on the 4-phenylimidazole, but a para-chloro or bromo substituent engendered a second closed conformation. An open conformation is thus favored in solution with many azole ligands, but para-substituted phenylimidazoles give rise to two closed conformations that depend on the size of the para-substituent. The results suggest that ligands selectively stabilize discrete cytochrome P450 conformational states. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Analysis of Cytochrome P450 CYP119 Ligand-dependent Conformational Dynamics by Two-dimensional NMR and X-ray Crystallography

DOE PAGES

Basudhar, Debashree; Madrona, Yarrow; Kandel, Sylvie; ...

2015-02-10

Defining the conformational states of cytochrome P450 active sites is critical for the design of agents that minimize drug-drug interactions, the development of isoform-specific P450 inhibitors, and the engineering of novel oxidative catalysts. In this paper, we used two-dimensional 1H,15N HSQC chemical shift perturbation mapping of 15N-labeled Phe residues and x-ray crystallography to examine the ligand-dependent conformational dynamics of CYP119. Active site Phe residues were most affected by the binding of azole inhibitors and fatty acid substrates, in agreement with active site localization of the conformational changes. This was supported by crystallography, which revealed movement of the F-G loop withmore » various azoles. Nevertheless, the NMR chemical shift perturbations caused by azoles and substrates were distinguishable. The absence of significant chemical shift perturbations with several azoles revealed binding of ligands to an open conformation similar to that of the ligand-free state. In contrast, 4-phenylimidazole caused pronounced NMR changes involving Phe-87, Phe-144, and Phe-153 that support the closed conformation found in the crystal structure. The same closed conformation is observed by NMR and crystallography with a para-fluoro substituent on the 4-phenylimidazole, but a para-chloro or bromo substituent engendered a second closed conformation. An open conformation is thus favored in solution with many azole ligands, but para-substituted phenylimidazoles give rise to two closed conformations that depend on the size of the para-substituent. Finally, the results suggest that ligands selectively stabilize discrete cytochrome P450 conformational states.« less

Analysis of Cytochrome P450 CYP119 Ligand-dependent Conformational Dynamics by Two-dimensional NMR and X-ray Crystallography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Basudhar, Debashree; Madrona, Yarrow; Kandel, Sylvie

Defining the conformational states of cytochrome P450 active sites is critical for the design of agents that minimize drug-drug interactions, the development of isoform-specific P450 inhibitors, and the engineering of novel oxidative catalysts. In this paper, we used two-dimensional 1H,15N HSQC chemical shift perturbation mapping of 15N-labeled Phe residues and x-ray crystallography to examine the ligand-dependent conformational dynamics of CYP119. Active site Phe residues were most affected by the binding of azole inhibitors and fatty acid substrates, in agreement with active site localization of the conformational changes. This was supported by crystallography, which revealed movement of the F-G loop withmore » various azoles. Nevertheless, the NMR chemical shift perturbations caused by azoles and substrates were distinguishable. The absence of significant chemical shift perturbations with several azoles revealed binding of ligands to an open conformation similar to that of the ligand-free state. In contrast, 4-phenylimidazole caused pronounced NMR changes involving Phe-87, Phe-144, and Phe-153 that support the closed conformation found in the crystal structure. The same closed conformation is observed by NMR and crystallography with a para-fluoro substituent on the 4-phenylimidazole, but a para-chloro or bromo substituent engendered a second closed conformation. An open conformation is thus favored in solution with many azole ligands, but para-substituted phenylimidazoles give rise to two closed conformations that depend on the size of the para-substituent. Finally, the results suggest that ligands selectively stabilize discrete cytochrome P450 conformational states.« less

A Diverging DOS Strategy Using an Allene-Containing Tryptophan Scaffold and a Library Design that Maximizes Biologically Relevant Chemical Space While Minimizing the Number of Compounds

PubMed Central

Painter, Thomas O.; Wang, Lirong; Majumder, Supriyo; Xie, Xiang-Qun; Brummond, Kay M.

2011-01-01

A diverging diversity-oriented synthesis (DOS) strategy using an allene-containing tryptophan as a key starting material was investigated. An allene-yne substituted derivative of tryptophan 12 gave indolylmethylazabicyclooctadiene 17 when subjected to a microwave-assisted allenic [2 + 2] cycloaddition reaction. This same tryptophan-derived precursor afforded an indolylmethyldihydrocyclopentapyridinone 14 when subjected to a rhodium(I)-catalyzed cyclocarbonylation reaction and an indolylmethylpyrrolidinocyclopentenones 16 when reacted with molybdenum hexacarbonyl. Construction of allenic tetrahydro-β-carboline scaffolds via a Pictet-Spengler reaction and subsequent silver(I)-catalyzed cycloisomerization afforded tetrahydroindolizinoindoles (21). Attachment of allene and alkyne groups to the tetrahydro-β-carboline followed by a microwave-assisted allenic [2 + 2] cycloaddition reaction provided tetrahydrocyclobutaindoloquinolizinones 24 and the tetrahydrocyclopentenone indolizinoindolone 26 when reacted with molybdenum hexacarbonyl. These six scaffolds were used as a template for the construction of a virtual library of 11,748 compounds employing 44 indoles, 12 aldehydes, and 51 alkynes. Diversity analyses using a combination of cell-based chemistry space computations using BCUT (Burden (B) CAS (C) Pearlman at the University of Texas (UT)) metrics and Tanimoto coefficient (Tc) similarity calculations using two-dimensional (2D) fingerprints showed that the compounds in the virtual library occupied new chemical space when compared to the 327,000 compounds in the molecular libraries small molecule repository (MLSMR). A subset of fifty-three compounds was identified from the virtual library using the DVS package of Sybyl 8.0; this subset represents the most diverse compounds within the chemical space defined by these compounds and will be synthesized and screened for biological activity. PMID:21332123

Physico-chemical characterization and the in vitro genotoxicity of medical implants metal alloy (TiAlV and CoCrMo) and polyethylene particles in human lymphocytes.

PubMed

Gajski, Goran; Jelčić, Zelimir; Oreščanin, Višnja; Gerić, Marko; Kollar, Robert; Garaj-Vrhovac, Vera

2014-01-01

The main objective of the present study was to investigate chemical composition and possible cyto/genotoxic potential of several medical implant materials commonly used in total hip joint replacement. Medical implant metal alloy (Ti6Al4V and CoCrMo) and high density polyethylene particles were analyzed by energy dispersive X-ray spectrometry while toxicological characterization was done on human lymphocytes using multi-biomarker approach. Energy dispersive X-ray spectrometry showed that none of the elements identified deviate from the chemical composition defined by appropriate ISO standard. Toxicological characterization showed that the tested materials were non-cyto/genotoxic as determined by the comet and cytokinesis-block micronucleus (CBMN) assay. Particle morphology was found (by using scanning electron and optical microscope) as flat, sharp-edged, irregularly shaped fiber-like grains with the mean particle size less than 10µm; this corresponds to the so-called "submicron wear". The very large surface area per wear volume enables high reactivity with surrounding media and cellular elements. Although orthopedic implants proved to be non-cyto/genotoxic, in tested concentration (10μg/ml) there is a constant need for monitoring of patients that have implanted artificial hips or other joints, to minimize the risks of any unwanted health effects. The fractal and multifractal analyses, performed in order to evaluate the degree of particle shape effect, showed that the fractal and multifractal terms are related to the "remnant" level of the particles' toxicity especially with the cell viability (trypan blue method) and total number of nucleoplasmic bridges and nuclear buds as CBMN assay parameters. © 2013.

Thermodynamic Analysis of Compatibility of Several Reinforcement Materials with Beta Phase NiAl Alloys

NASA Technical Reports Server (NTRS)

Misra, Ajay K.

1988-01-01

Chemical compatibility of several reinforcement materials with beta phase NiAl alloys within the concentration range 40 to 50 at. percent Al have been analyzed from thermodynamic considerations at 1373 and 1573 K. The reinforcement materials considered in this study include carbides, borides, oxides, nitrides, beryllides, and silicides. Thermodynamic data for NiAl alloys have been reviewed and activity of Ni and Al in the beta phase have been derived at 1373 and 1573 K. Criteria for chemical compatibility between the reinforcement material and the matrix have been defined and several chemically compatible reinforcement materials have been defined.

Methods for minimizing plastic flow of oil shale during in situ retorting

DOEpatents

Lewis, Arthur E.; Mallon, Richard G.

1978-01-01

In an in situ oil shale retorting process, plastic flow of hot rubblized oil shale is minimized by injecting carbon dioxide and water into spent shale above the retorting zone. These gases react chemically with the mineral constituents of the spent shale to form a cement-like material which binds the individual shale particles together and bonds the consolidated mass to the wall of the retort. This relieves the weight burden borne by the hot shale below the retorting zone and thereby minimizes plastic flow in the hot shale. At least a portion of the required carbon dioxide and water can be supplied by recycled product gases.

Lyapunov Exponents of Minimizing Measures for Globally Positive Diffeomorphisms in All Dimensions

NASA Astrophysics Data System (ADS)

Arnaud, M.-C.

2016-05-01

The globally positive diffeomorphisms of the 2 n-dimensional annulus are important because they represent what happens close to a completely elliptic periodic point of a symplectic diffeomorphism where the torsion is positive definite. For these globally positive diffeomorphisms, an Aubry-Mather theory was developed by Garibaldi and Thieullen that provides the existence of some minimizing measures. Using the two Green bundles {G_-} and {G_+} that can be defined along the support of these minimizing measures, we will prove that there is a deep link between: the angle between {G_-} and {G_+} along the support of the considered measure {μ};

An efficient algorithm for automatic phase correction of NMR spectra based on entropy minimization

NASA Astrophysics Data System (ADS)

Chen, Li; Weng, Zhiqiang; Goh, LaiYoong; Garland, Marc

2002-09-01

A new algorithm for automatic phase correction of NMR spectra based on entropy minimization is proposed. The optimal zero-order and first-order phase corrections for a NMR spectrum are determined by minimizing entropy. The objective function is constructed using a Shannon-type information entropy measure. Entropy is defined as the normalized derivative of the NMR spectral data. The algorithm has been successfully applied to experimental 1H NMR spectra. The results of automatic phase correction are found to be comparable to, or perhaps better than, manual phase correction. The advantages of this automatic phase correction algorithm include its simple mathematical basis and the straightforward, reproducible, and efficient optimization procedure. The algorithm is implemented in the Matlab program ACME—Automated phase Correction based on Minimization of Entropy.

New challenges and opportunities for industrial biotechnology.

PubMed

Chen, Guo-Qiang

2012-08-20

Industrial biotechnology has not developed as fast as expected due to some challenges including the emergences of alternative energy sources, especially shale gas, natural gas hydrate (or gas hydrate) and sand oil et al. The weaknesses of microbial or enzymatic processes compared with the chemical processing also make industrial biotech products less competitive with the chemical ones. However, many opportunities are still there if industrial biotech processes can be as similar as the chemical ones. Taking advantages of the molecular biology and synthetic biology methods as well as changing process patterns, we can develop bioprocesses as competitive as chemical ones, these including the minimized cells, open and continuous fermentation processes et al.

Plasma filtering techniques for nuclear waste remediation.

PubMed

Gueroult, Renaud; Hobbs, David T; Fisch, Nathaniel J

2015-10-30

Nuclear waste cleanup is challenged by the handling of feed stocks that are both unknown and complex. Plasma filtering, operating on dissociated elements, offers advantages over chemical methods in processing such wastes. The costs incurred by plasma mass filtering for nuclear waste pretreatment, before ultimate disposal, are similar to those for chemical pretreatment. However, significant savings might be achieved in minimizing the waste mass. This advantage may be realized over a large range of chemical waste compositions, thereby addressing the heterogeneity of legacy nuclear waste. Copyright © 2015 Elsevier B.V. All rights reserved.

META-GLARE: a shell for CIG systems.

PubMed

Bottrighi, Alessio; Rubrichi, Stefania; Terenziani, Paolo

2015-01-01

In the last twenty years, many different approaches to deal with Computer-Interpretable clinical Guidelines (CIGs) have been developed, each one proposing its own representation formalism (mostly based on the Task-Network Model) execution engine. We propose META-GLARE a shell for easily defining new CIG systems. Using META-GLARE, CIG system designers can easily define their own systems (basically by defining their representation language), with a minimal programming effort. META-GLARE is thus a flexible and powerful vehicle for research about CIGs, since it supports easy and fast prototyping of new CIG systems.

Representational Competence in Chemistry: A Comparison between Students with Different Levels of Understanding of Basic Chemical Concepts and Chemical Representations

ERIC Educational Resources Information Center

Sim, Joong Hiong; Daniel, Esther Gnanamalar Sarojini

2014-01-01

Representational competence is defined as "skills in interpreting and using representations". This study attempted to compare students' of high, medium, and low levels of understanding of (1) basic chemical concepts, and (2) chemical representations, in their representational competence. A total of 411 Form 4 science students (mean age =…

78 FR 34655 - Science and Technology Reinvention Laboratory Personnel Management Demonstration Project...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-10

... also be made to better define minimally successful performance for assignments involving displacement..., third block Part 351, subpart G, section 351.701--Assignment Involving Displacement, replace paragraph...

Chemically Defined Medium and Caenorhabditis elegans: A Powerful Approach

NASA Technical Reports Server (NTRS)

Szewczyk, N. J.; Kozak, E.; Conley, C. A.

2003-01-01

C. elegans has been established as a powerful genetic system. Growth in a chemically defined medium (C. elegans Maintenance Medium (CeMM)) now allows standardization and systematic manipulation of the nutrients that animals receive. Liquid cultivation allows automated culturing and experimentation and should be of me in large-scale growth and screening of animals. Here we present our initial results from developing culture systems with CeMM. We find that CeMM is versatile and culturing is simple. CeMM can be used in a solid or liquid state, it can be stored unused for at least a year, unattended actively growing cultures may be maintained longer than with standard techniques, and standard C. elegans protocols work well with animals grown in defined medium. We also find that there are caveats of using defined medium. Animals in defined medium grow more slowly than on standard medium, appear to display adaptation to the defined medium, and display altered growth rates as they change defined medium composition. As was suggested with the introduction of C. elegans as a potential genetic system, use of defined medium with C. elegans should prove a powerful tool.

Linking the Tinnitus Questionnaire and the subjective Clinical Global Impression: Which differences are clinically important?

PubMed Central

2012-01-01

Background Development of new tinnitus treatments requires prospective placebo-controlled randomized trials to prove their efficacy. The Tinnitus Questionnaire (TQ) is a validated and commonly used instrument for assessment of tinnitus severity and has been used in many clinical studies. Defining the Minimal Clinically Important Difference (MCID) for TQ changes is an important step to a better interpretation of the clinical relevance of changes observed in clinical trials. In this study we aimed to estimate the minimum change of the TQ score that could be considered clinically relevant. Methods 757 patients with chronic tinnitus were pooled from the TRI database and the RESET study. An anchor-based approach using the Clinical Global Impression (CGI) scale and distributional approaches were used to estimate MCID. Receiver Operating Characteristic (ROC) curves were calculated to define optimal TQ change cutoffs discriminating between minimally changed and unchanged subjects. Results The relationship between TQ change scores and CGI ratings of change was good (r = 0.52, p < 0.05). Mean change scores associated with minimally better and minimally worse CGI categories were −6.65 and +2.72 respectively. According to the ROC method MCID for improvement was −5 points and for deterioration +1 points. Conclusion Distribution and anchor-based methods yielded comparable results in identifying MCIDs. ΔTQ scores of −5 and +1 points were identified as the minimal clinically relevant change for improvement and worsening respectively. The asymmetry of the MCIDs for improvement and worsening may be related to expectation effects. PMID:22781703

Is an ecosystem services-based approach developed for setting specific protection goals for plant protection products applicable to other chemicals?

PubMed

Maltby, Lorraine; Jackson, Mathew; Whale, Graham; Brown, A Ross; Hamer, Mick; Solga, Andreas; Kabouw, Patrick; Woods, Richard; Marshall, Stuart

2017-02-15

Clearly defined protection goals specifying what to protect, where and when, are required for designing scientifically sound risk assessments and effective risk management of chemicals. Environmental protection goals specified in EU legislation are defined in general terms, resulting in uncertainty in how to achieve them. In 2010, the European Food Safety Authority (EFSA) published a framework to identify more specific protection goals based on ecosystem services potentially affected by plant protection products. But how applicable is this framework to chemicals with different emission scenarios and receptor ecosystems? Four case studies used to address this question were: (i) oil refinery waste water exposure in estuarine environments; (ii) oil dispersant exposure in aquatic environments; (iii) down the drain chemicals exposure in a wide range of ecosystems (terrestrial and aquatic); (iv) persistent organic pollutant exposure in remote (pristine) Arctic environments. A four-step process was followed to identify ecosystems and services potentially impacted by chemical emissions and to define specific protection goals. Case studies demonstrated that, in principle, the ecosystem services concept and the EFSA framework can be applied to derive specific protection goals for a broad range of chemical exposure scenarios. By identifying key habitats and ecosystem services of concern, the approach offers the potential for greater spatial and temporal resolution, together with increased environmental relevance, in chemical risk assessments. With modifications including improved clarity on terminology/definitions and further development/refinement of the key concepts, we believe the principles of the EFSA framework could provide a methodical approach to the identification and prioritization of ecosystems, ecosystem services and the service providing units that are most at risk from chemical exposure. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Impact of Chemical Proportions on the Acute Neurotoxicity of a Mixture of Seven Carbamates in Rats

EPA Science Inventory

Environmental exposures generally involve multiple chemicals and pathways, and statistical methodologies now exist to evaluate interactions among any number of chemicals in defined mixtures. N-methyl carbamate pesticides are presumed to act through a common mode of action, that i...

High-throughput exposure modeling to support prioritization of chemicals in personal care products

EPA Science Inventory

We demonstrate the application of a high-throughput modeling framework to estimate exposure to chemicals used in personal care products (PCPs). As a basis for estimating exposure, we use the product intake fraction (PiF), defined as the mass of chemical taken by an individual or ...

13-Helix folding of a β/γ-peptide manifold designed from a "minimal-constraint" blueprint.

PubMed

Grison, Claire M; Robin, Sylvie; Aitken, David J

2016-06-14

A bottom-up design rationale was adopted to devise β/γ-peptide foldamer manifolds which would adopt preferred 13-helix conformations, relying on minimal steric imposition brought by the constituent amino acid residues. In this way, a well-defined 13-helix conformer was revealed for short oligomers of trans-2-aminocyclobutanecarboxylic acid and γ(4)-amino acids in alternation, which gave good topological superposition upon an α-helix motif.

Hydrogen-bonded turns in proteins: The case for a recount

PubMed Central

Panasik, Nick; Fleming, Patrick J.; Rose, George D.

2005-01-01

β-Turns are sites at which proteins change their overall chain direction, and they occur with high frequency in globular proteins. The Protein Data Bank has many instances of conformations that resemble β-turns but lack the characteristic N–H(i) → O=C(i − 3) hydrogen bond of an authentic β-turn. Here, we identify potential hydrogen-bonded β-turns in the coil library, a Web-accessible database utility comprised of all residues not in repetitive secondary structure, neither α-helix nor β-sheet (http://www.roselab.jhu.edu/coil). In particular, candidate turns were identified as four-residue segments satisfying highly relaxed geometric criteria but lacking a strictly defined hydrogen bond. Such candidates were then subjected to a minimization protocol to determine whether slight changes in torsion angles are sufficient to shift the conformation into reference-quality geometry without deviating significantly from the original structure. This approach of applying constrained minimization to known structures reveals a substantial population of previously unidentified, stringently defined, hydrogen-bonded β-turns. In particular, 33% of coil library residues were classified as β-turns prior to minimization. After minimization, 45% of such residues could be classified as β-turns, with another 8% in 310 helixes (which closely resemble type III β-turns). Of the remaining coil library residues, 37% have backbone dihedral angles in left-handed polyproline II structure. PMID:16251367

Hydrogen-bonded turns in proteins: the case for a recount.

PubMed

Panasik, Nick; Fleming, Patrick J; Rose, George D

2005-11-01

Beta-turns are sites at which proteins change their overall chain direction, and they occur with high frequency in globular proteins. The Protein Data Bank has many instances of conformations that resemble beta-turns but lack the characteristic N-H(i) --> O=C(i - 3) hydrogen bond of an authentic beta-turn. Here, we identify potential hydrogen-bonded beta-turns in the coil library, a Web-accessible database utility comprised of all residues not in repetitive secondary structure, neither alpha-helix nor beta-sheet (http://www.roselab.jhu.edu/coil). In particular, candidate turns were identified as four-residue segments satisfying highly relaxed geometric criteria but lacking a strictly defined hydrogen bond. Such candidates were then subjected to a minimization protocol to determine whether slight changes in torsion angles are sufficient to shift the conformation into reference-quality geometry without deviating significantly from the original structure. This approach of applying constrained minimization to known structures reveals a substantial population of previously unidentified, stringently defined, hydrogen-bonded beta-turns. In particular, 33% of coil library residues were classified as beta-turns prior to minimization. After minimization, 45% of such residues could be classified as beta-turns, with another 8% in 3(10) helixes (which closely resemble type III beta-turns). Of the remaining coil library residues, 37% have backbone dihedral angles in left-handed polyproline II structure.

Chemical synthetic biology: a mini-review.

PubMed

Chiarabelli, Cristiano; Stano, Pasquale; Luisi, Pier Luigi

2013-01-01

Chemical synthetic biology (CSB) is a branch of synthetic biology (SB) oriented toward the synthesis of chemical structures alternative to those present in nature. Whereas SB combines biology and engineering with the aim of synthesizing biological structures or life forms that do not exist in nature - often based on genome manipulation, CSB uses and assembles biological parts, synthetic or not, to create new and alternative structures. A short epistemological note will introduce the theoretical concepts related to these fields, whereas the text will be largely devoted to introduce and comment two main projects of CSB, carried out in our laboratory in the recent years. The "Never Born Biopolymers" project deals with the construction and the screening of RNA and peptide sequences that are not present in nature, whereas the "Minimal Cell" project focuses on the construction of semi-synthetic compartments (usually liposomes) containing the minimal and sufficient number of components to perform the basic function of a biological cell. These two topics are extremely important for both the general understanding of biology in terms of function, organization, and development, and for applied biotechnology.

Pre-Demolition Planning

EPA Pesticide Factsheets

Developing a systematic approach to demolition can help manage liability, control, and costs. Careful planning can minimize the release of toxic chemicals and other harmful substances into the environment, and protect the health of workers and the public.

Silicon Chemical Vapor Deposition Process Using a Half-Inch Silicon Wafer for Minimal Manufacturing System

NASA Astrophysics Data System (ADS)

Li, Ning; Habuka, Hitoshi; Ikeda, Shin-ichi; Hara, Shiro

A chemical vapor deposition reactor for producing thin silicon films was designed and developed for achieving a new electronic device production system, the Minimal Manufacturing, using a half-inch wafer. This system requires a rapid process by a small footprint reactor. This was designed and verified by employing the technical issues, such as (i) vertical gas flow, (ii) thermal operation using a highly concentrated infrared flux, and (iii) reactor cleaning by chlorine trifluoride gas. The combination of (i) and (ii) could achieve a low heating power and a fast cooling designed by the heat balance of the small wafer placed at a position outside of the reflector. The cleaning process could be rapid by (iii). The heating step could be skipped because chlorine trifluoride gas was reactive at any temperature higher than room temperature.

Racemic crystallography of synthetic protein enantiomers used to determine the X-ray structure of plectasin by direct methods

PubMed Central

Mandal, Kalyaneswar; Pentelute, Brad L; Tereshko, Valentina; Thammavongsa, Vilasak; Schneewind, Olaf; Kossiakoff, Anthony A; Kent, Stephen B H

2009-01-01

We describe the use of racemic crystallography to determine the X-ray structure of the natural product plectasin, a potent antimicrobial protein recently isolated from fungus. The protein enantiomers l-plectasin and d-plectasin were prepared by total chemical synthesis; interestingly, l-plectasin showed the expected antimicrobial activity, while d-plectasin was devoid of such activity. The mirror image proteins were then used for racemic crystallization. Synchrotron X-ray diffraction data were collected to atomic resolution from a racemic plectasin crystal; the racemate crystallized in the achiral centrosymmetric space group with one l-plectasin molecule and one d-plectasin molecule forming the unit cell. Dimer-like intermolecular interactions between the protein enantiomers were observed, which may account for the observed extremely low solvent content (13%–15%) and more highly ordered nature of the racemic crystals. The structure of the plectasin molecule was well defined for all 40 amino acids and was generally similar to the previously determined NMR structure, suggesting minimal impact of the crystal packing on the plectasin conformation. PMID:19472324

Aerosol reactor production of uniform submicron powders

NASA Technical Reports Server (NTRS)

Flagan, Richard C. (Inventor); Wu, Jin J. (Inventor)

1991-01-01

A method of producing submicron nonagglomerated particles in a single stage reactor includes introducing a reactant or mixture of reactants at one end while varying the temperature along the reactor to initiate reactions at a low rate. As homogeneously small numbers of seed particles generated in the initial section of the reactor progress through the reactor, the reaction is gradually accelerated through programmed increases in temperature along the length of the reactor to promote particle growth by chemical vapor deposition while minimizing agglomerate formation by maintaining a sufficiently low number concentration of particles in the reactor such that coagulation is inhibited within the residence time of particles in the reactor. The maximum temperature and minimum residence time is defined by a combination of temperature and residence time that is necessary to bring the reaction to completion. In one embodiment, electronic grade silane and high purity nitrogen are introduced into the reactor and temperatures of approximately 770.degree. K. to 1550.degree. K. are employed. In another embodiment silane and ammonia are employed at temperatures from 750.degree. K. to 1800.degree. K.

ARF1·GTP, Tyrosine-based Signals, and Phosphatidylinositol 4,5-Bisphosphate Constitute a Minimal Machinery to Recruit the AP-1 Clathrin Adaptor to Membranes

PubMed Central

Crottet, Pascal; Meyer, Daniel M.; Rohrer, Jack; Spiess, Martin

2002-01-01

At the trans-Golgi network, clathrin coats containing AP-1 adaptor complexes are formed in an ARF1-dependent manner, generating vesicles transporting cargo proteins to endosomes. The mechanism of site-specific targeting of AP-1 and the role of cargo are poorly understood. We have developed an in vitro assay to study the recruitment of purified AP-1 adaptors to chemically defined liposomes presenting peptides corresponding to tyrosine-based sorting motifs. AP-1 recruitment was found to be dependent on myristoylated ARF1, GTP or nonhydrolyzable GTP-analogs, tyrosine signals, and small amounts of phosphoinositides, most prominently phosphatidylinositol 4,5-bisphosphate, in the absence of any additional cytosolic or membrane bound proteins. AP-1 from cytosol could be recruited to a tyrosine signal independently of the lipid composition, but the rate of recruitment was increased by phosphatidylinositol 4,5-bisphosphate. The results thus indicate that cargo proteins are involved in coat recruitment and that the local lipid composition contributes to specifying the site of vesicle formation. PMID:12388765

Structural DNA nanotechnology for intelligent drug delivery.

PubMed

Chao, Jie; Liu, Huajie; Su, Shao; Wang, Lianhui; Huang, Wei; Fan, Chunhai

2014-11-01

Drug delivery carriers have been popularly employed to improve solubility, stability, and efficacy of chemical and biomolecular drugs. Despite the rapid progress in this field, it remains a great challenge to develop an ideal carrier with minimal cytotoxicity, high biocompatibility and intelligence for targeted controlled release. The emergence of DNA nanotechnology offers unprecedented opportunities in this regard. Due to the unparalleled self-recognition properties of DNA molecules, it is possible to create numerous artificial DNA nanostructures with well-defined structures and DNA nanodevices with precisely controlled motions. More importantly, recent studies have proven that DNA nanostructures possess greater permeability to the membrane barrier of cells, which pave the way to developing new drug delivery carriers with nucleic acids, are summarized. In this Concept, recent advances on the design and fabrication of both static and dynamic DNA nanostructures, and the use of these nanostructures for the delivery of various types of drugs, are highlighted. It is also demonstrated that dynamic DNA nanostructures provide the required intelligence to realize logically controlled drug release. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure-activity relationship of S-trityl-L-cysteine analogues as inhibitors of the human mitotic kinesin Eg5.

PubMed

Debonis, Salvatore; Skoufias, Dimitrios A; Indorato, Rose-Laure; Liger, François; Marquet, Bernard; Laggner, Christian; Joseph, Benoît; Kozielski, Frank

2008-03-13

The human kinesin Eg5 is a potential drug target for cancer chemotherapy. Eg5 specific inhibitors cause cells to block in mitosis with a characteristic monoastral spindle phenotype. Prolonged metaphase block eventually leads to apoptotic cell death. S-trityl-L-cysteine (STLC) is a tight-binding inhibitor of Eg5 that prevents mitotic progression. It has proven antitumor activity as shown in the NCI 60 tumor cell line screen. It is of considerable interest to define the minimum chemical structure that is essential for Eg5 inhibition and to develop more potent STLC analogues. An initial structure-activity relationship study on a series of STLC analogues reveals the minimal skeleton necessary for Eg5 inhibition as well as indications of how to obtain more potent analogues. The most effective compounds investigated with substitutions at the para-position of one phenyl ring have an estimated K i (app) of 100 nM in vitro and induce mitotic arrest with an EC 50 of 200 nM.

Staged fluidized-bed combustion and filter system

DOEpatents

Mei, Joseph S.; Halow, John S.

1994-01-01

A staged fluidized-bed combustion and filter system for substantially reducing the quantity of waste through the complete combustion into ash-type solids and gaseous products. The device has two fluidized-bed portions, the first primarily as a combustor/pyrolyzer bed, and the second as a combustor/filter bed. The two portions each have internal baffles to define stages so that material moving therein as fluidized beds travel in an extended route through those stages. Fluidization and movement is achieved by the introduction of gases into each stage through a directional nozzle. Gases produced in the combustor/pyrolyzer bed are permitted to travel into corresponding stages of the combustor/filter bed through screen filters that permit gas flow but inhibit solids flow. Any catalyst used in the combustor/filter bed is recycled. The two beds share a common wall to minimize total volume of the system. A slightly modified embodiment can be used for hot gas desulfurization and sorbent regeneration. Either side-by-side rectangular beds or concentric beds can be used. The system is particularly suited to the processing of radioactive and chemically hazardous waste.

Multivariate constrained shape optimization: Application to extrusion bell shape for pasta production

NASA Astrophysics Data System (ADS)

Sarghini, Fabrizio; De Vivo, Angela; Marra, Francesco

2017-10-01

Computational science and engineering methods have allowed a major change in the way products and processes are designed, as validated virtual models - capable to simulate physical, chemical and bio changes occurring during production processes - can be realized and used in place of real prototypes and performing experiments, often time and money consuming. Among such techniques, Optimal Shape Design (OSD) (Mohammadi & Pironneau, 2004) represents an interesting approach. While most classical numerical simulations consider fixed geometrical configurations, in OSD a certain number of geometrical degrees of freedom is considered as a part of the unknowns: this implies that the geometry is not completely defined, but part of it is allowed to move dynamically in order to minimize or maximize the objective function. The applications of optimal shape design (OSD) are uncountable. For systems governed by partial differential equations, they range from structure mechanics to electromagnetism and fluid mechanics or to a combination of the three. This paper presents one of possible applications of OSD, particularly how extrusion bell shape, for past production, can be designed by applying a multivariate constrained shape optimization.

Aerosol reactor production of uniform submicron powders

DOEpatents

Flagan, Richard C.; Wu, Jin J.

1991-02-19

A method of producing submicron nonagglomerated particles in a single stage reactor includes introducing a reactant or mixture of reactants at one end while varying the temperature along the reactor to initiate reactions at a low rate. As homogeneously small numbers of seed particles generated in the initial section of the reactor progress through the reactor, the reaction is gradually accelerated through programmed increases in temperature along the length of the reactor to promote particle growth by chemical vapor deposition while minimizing agglomerate formation by maintaining a sufficiently low number concentration of particles in the reactor such that coagulation is inhibited within the residence time of particles in the reactor. The maximum temperature and minimum residence time is defined by a combination of temperature and residence time that is necessary to bring the reaction to completion. In one embodiment, electronic grade silane and high purity nitrogen are introduced into the reactor and temperatures of approximately 770.degree. K. to 1550.degree. K. are employed. In another embodiment silane and ammonia are employed at temperatures from 750.degree. K. to 1800.degree. K.

Peptidoglycan microarray as a novel tool to explore protein-ligand recognition.

PubMed

Wang, Ning; Hirata, Akiyoshi; Nokihara, Kiyoshi; Fukase, Koichi; Fujimoto, Yukari

2016-11-04

Peptidoglycan is a giant bag-shaped molecule essential for bacterial cell shape and resistance to osmotic stresses. The activity of a large number of bacterial surface proteins involved in cell growth and division requires binding to this macromolecule. Recognition of peptidoglycan by immune effectors is also crucial for the establishment of the immune response against pathogens. The availability of pure and chemically defined peptidoglycan fragments is a major technical bottleneck that has precluded systematic studies of the mechanisms underpinning protein-mediated peptidoglycan recognition. Here, we report a microarray strategy suitable to carry out comprehensive studies to characterize proteins-peptidoglycan interactions. We describe a method to introduce a functional group on peptidoglycan fragments allowing their stable immobilization on amorphous carbon chip plates to minimize nonspecific binding. Such peptidoglycan microarrays were used with a model peptidoglycan binding protein-the human peptidoglycan recognition protein-S (hPGRP-S). We propose that this strategy could be implemented to carry out high-throughput analyses to study peptidoglycan binding proteins. © 2016 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 106: 422-429, 2016. © 2016 Wiley Periodicals, Inc.

Iodine Coulometry of Various Reducing Agents Including Thiols with Online Photocell Detection Coupled to a Multifunctional Chemical Analysis Station to Eliminate Student End Point Detection by Eye

ERIC Educational Resources Information Center

Padilla Mercado, Jeralyne B.; Coombs, Eri M.; De Jesus, Jenny P.; Bretz, Stacey Lowery; Danielson, Neil D.

2018-01-01

Multifunctional chemical analysis (MCA) systems provide a viable alternative for large scale instruction while supporting a hands-on approach to more advanced instrumentation. These systems are robust and typically use student stations connected to a remote central computer for data collection, minimizing the need for computers at every student…

Biotechnology Research Requirements for Aeronautical Systems through the Year 2000. Volume 1

DTIC Science & Technology

1982-07-30

signature. Reducing the aero contain radic.?z,:"ve fallout. vehicle’s detectibility by reducing the optical, electro, acoustic, and infrared 0 Pulsed...arsenal devoted to agent doses. At this time, basic biochemical and chemical agents, reported use of mycotoxins and pharmacological data are minimal and...mass spectroscopy , quartz chemical agents must be developed. This research microbalances, Industrial hygiene dosimetry, damp should quantify human

Distributed control at Love canal

DOE Office of Scientific and Technical Information (OSTI.GOV)

McPherson, G.; Rider, G.J.; Sadowski, B.

Love Canal is known worldwide as the site of one of the worst non-nuclear environmental disasters in modern history. For 12 years, a Niagara Falls, New York chemical company used the canal bed as a chemical dump. This article discusses the computerized control of equipment used to remove the toxic materials from the ground under Love Canal, and how the minimization of maintenance is reducing maintenance costs and increasing operator safety.

Indoor Chemistry: Materials, Ventilation Systems, and Occupant Activities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morrison, G.C.; Corsi, R.L.; Destaillats, H.

2006-05-01

Chemical processes taking place in indoor environments can significantly alter the nature and concentrations of pollutants. Exposure to secondary contaminants generated in these reactions needs to be evaluated in association with many aspects of buildings to minimize their impact on occupant health and well-being. Focusing on indoor ozone chemistry, we describe alternatives for improving indoor air quality by controlling chemical changes related to building materials, ventilation systems, and occupant activities.

Non-target effects of broadleaf herbicide on a native perennial forb: a demographic framework for assessing and minimizing impacts

Treesearch

Elizabeth E. Crone; Marilyn Marler; Dean E. Pearson

2009-01-01

Invasive species are one of the leading threats to biodiversity worldwide. Therefore, chemical herbicides are increasingly used to control invasive plants in natural and semi-natural areas. Little is known about the non-target impacts of these chemicals on native species. We conducted an experiment to test the demographic effects of the herbicide picloram on a native...

ASPCAP: THE APOGEE STELLAR PARAMETER AND CHEMICAL ABUNDANCES PIPELINE

DOE Office of Scientific and Technical Information (OSTI.GOV)

García Pérez, Ana E.; Majewski, Steven R.; Shane, Neville

2016-06-01

The Apache Point Observatory Galactic Evolution Experiment (APOGEE) has built the largest moderately high-resolution ( R  ≈ 22,500) spectroscopic map of the stars across the Milky Way, and including dust-obscured areas. The APOGEE Stellar Parameter and Chemical Abundances Pipeline (ASPCAP) is the software developed for the automated analysis of these spectra. ASPCAP determines atmospheric parameters and chemical abundances from observed spectra by comparing observed spectra to libraries of theoretical spectra, using χ {sup 2} minimization in a multidimensional parameter space. The package consists of a fortran90 code that does the actual minimization and a wrapper IDL code for book-keeping and datamore » handling. This paper explains in detail the ASPCAP components and functionality, and presents results from a number of tests designed to check its performance. ASPCAP provides stellar effective temperatures, surface gravities, and metallicities precise to 2%, 0.1 dex, and 0.05 dex, respectively, for most APOGEE stars, which are predominantly giants. It also provides abundances for up to 15 chemical elements with various levels of precision, typically under 0.1 dex. The final data release (DR12) of the Sloan Digital Sky Survey III contains an APOGEE database of more than 150,000 stars. ASPCAP development continues in the SDSS-IV APOGEE-2 survey.« less

Charliecloud: Unprivileged containers for user-defined software stacks in HPC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Priedhorsky, Reid; Randles, Timothy C.

Supercomputing centers are seeing increasing demand for user-defined software stacks (UDSS), instead of or in addition to the stack provided by the center. These UDSS support user needs such as complex dependencies or build requirements, externally required configurations, portability, and consistency. The challenge for centers is to provide these services in a usable manner while minimizing the risks: security, support burden, missing functionality, and performance. We present Charliecloud, which uses the Linux user and mount namespaces to run industry-standard Docker containers with no privileged operations or daemons on center resources. Our simple approach avoids most security risks while maintaining accessmore » to the performance and functionality already on offer, doing so in less than 500 lines of code. Charliecloud promises to bring an industry-standard UDSS user workflow to existing, minimally altered HPC resources.« less

Strategies to Mitigate Ammonia Release on the International Space Station

NASA Technical Reports Server (NTRS)

Macatangay, Ariel V.; Prokhorov, Kimberlee S.; Sweterlitsch, Jeffrey J.

2007-01-01

International Space Station (ISS) is crucial to its continuous operation. Off-nominal situations can arise from virtually any aspect of ISS operations. One situation of particular concern is the inadvertent release of a chemical into the ISS atmosphere. In sufficient quantities, a chemical release can render the ISS uninhabitable regardless of the chemical s toxicity as a result of its effect on the hardware used to maintain the environment. This is certainly true with system chemicals which are integral components to the function and purpose of the system. Safeguards, such as design for minimum risk, multiple containment, hazard assessments, rigorous safety reviews, and others, are in place to minimize the probability of a chemical release to the ISS environment thereby allowing the benefits of system chemicals to outweigh the risks associated with them. The thermal control system is an example of such a system. Heat generated within the ISS is transferred from the internal thermal control system (ITCS) to the external thermal control system (ETCS) via two, single-barrier interface heat exchangers (IFHX). The ITCS and ETCS are closed-loop systems which utilize water and anhydrous ammonia, respectively, as heat-transfer fluids. There is approximately 1200 lbs. (208 gallons) of anhydrous ammonia in the ETCS circulating through the two heat exchangers, transferring heat from the ITCS water lines. At the amounts present in the ETCS, anhydrous ammonia is one system chemical that can easily overwhelm the station atmosphere scrubbing capabilities and render the ISS uninhabitable in the event of a catastrophic rupture. Although safeguards have certainly minimized the risk of an ammonia release into the Station atmosphere, credible release scenarios and controls to manage these scenarios are examined.

The Global Fleet Station Concept: Meeting Strategic Level Requirements

DTIC Science & Technology

2008-06-13

combined, and interagency assets to establish a persistent presence with a minimal footprint ashore in the Caribbean Basin and Central America in...the GFS concept and its 2007 deployment to Central America to determine if GFS meets defined strategic requirements. A qualitative analysis was...review the GFS concept and its 2007 deployment to Central America to determine if GFS meets defined strategic requirements. A qualitative analysis was

Moving Toward Quantifying Reliability - The Next Step in a Rapidly Maturing PV Industry: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurtz, Sarah; Sample, Tony; Wohlgemuth, John

2015-12-07

Some may say that PV modules are moving toward being a simple commodity, but most major PV customers ask: 'How can I minimize chances of a module recall?' Or, 'How can I quantify the added value of a 'premium' module?' Or, 'How can I assess the value of an old PV system that I'm thinking of purchasing?' These are all questions that PVQAT (the International PV Quality Assurance Task Force) and partner organizations are working to answer. Defining standard methods for ensuring minimal acceptable quality of PV modules, differentiating modules that provide added value in the toughest of environments, andmore » creating a process (e.g. through IECRE [1]) that can follow a PV system from design through installation and operation are tough tasks, but having standard approaches for these will increase confidence, reduce costs, and be a critical foundation of a mature PV industry. This paper summarizes current needs for new tests, some challenges for defining those tests, and some of the key efforts toward development of international standards, emphasizing that meaningful quantification of reliability (as in defining a service life prediction) must be done in the context of a specific product with design parameters defined through a quality management system.« less

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis.

PubMed

Papa, Ester; van der Wal, Leon; Arnot, Jon A; Gramatica, Paola

2014-02-01

Bioaccumulation in fish is a function of competing rates of chemical uptake and elimination. For hydrophobic organic chemicals bioconcentration, bioaccumulation and biomagnification potential are high and the biotransformation rate constant is a key parameter. Few measured biotransformation rate constant data are available compared to the number of chemicals that are being evaluated for bioaccumulation hazard and for exposure and risk assessment. Three new Quantitative Structure-Activity Relationships (QSARs) for predicting whole body biotransformation half-lives (HLN) in fish were developed and validated using theoretical molecular descriptors that seek to capture structural characteristics of the whole molecule and three data set splitting schemes. The new QSARs were developed using a minimal number of theoretical descriptors (n=9) and compared to existing QSARs developed using fragment contribution methods that include up to 59 descriptors. The predictive statistics of the models are similar thus further corroborating the predictive performance of the different QSARs; Q(2)ext ranges from 0.75 to 0.77, CCCext ranges from 0.86 to 0.87, RMSE in prediction ranges from 0.56 to 0.58. The new QSARs provide additional mechanistic insights into the biotransformation capacity of organic chemicals in fish by including whole molecule descriptors and they also include information on the domain of applicability for the chemical of interest. Advantages of consensus modeling for improving overall prediction and minimizing false negative errors in chemical screening assessments, for identifying potential sources of residual error in the empirical HLN database, and for identifying structural features that are not well represented in the HLN dataset to prioritize future testing needs are illustrated. © 2013.

Use of anticoagulant rodenticides by pest management professionals in Massachusetts, USA.

PubMed

Memmott, Kristin; Murray, Maureen; Rutberg, Allen

2017-01-01

Secondary exposure to chemical rodenticides, specifically second-generation anticoagulant rodenticides (SGARs), poses a threat to non-target wildlife including birds of prey. Federal regulations in the United States currently limit homeowner access to SGARs as a way of minimizing this threat. With legal access to SGARs, pest management professionals (PMPs) represent a potential linkage to non-target exposure. There is limited research focused on rodent control practices, chemical rodenticide preferences, level of concern and awareness, or opinions on rodenticide regulations as they relate to PMPs. An online survey was sent to PMP companies across Massachusetts, USA, between October and November 2015. Thirty-five responses were obtained, a 20 % response rate. The preferred rodent control method among responding PMP companies was chemical rodenticides, specifically the SGAR bromadiolone. Respondents varied in their level of concern regarding the impact of chemical rodenticides on non-target species and showed a low level of awareness regarding SGAR potency and half-life. All responding companies reported using integrated pest management (IPM) strategies, with nearly all utilizing chemical rodenticides at some point. Enhanced education focused on SGAR potency, bioaccumulation potential, exposure routes, and negative impacts on non-target wildlife may improve efforts made by PMPs to minimize risk to wildlife and decrease dependence on chemical rodenticide use. Future studies evaluating use of anticoagulant rodenticide (ARs) by PMPs and the association with AR residues found in non-target wildlife is necessary to determine if current EPA regulations need to be modified to effectively reduce the risk of SGARs to non-target wildlife.

2D nanomaterials assembled from sequence-defined molecules

DOE PAGES

Mu, Peng; Zhou, Guangwen; Chen, Chun-Long

2017-10-21

Two dimensional (2D) nanomaterials have attracted broad interest owing to their unique physical and chemical properties with potential applications in electronics, chemistry, biology, medicine and pharmaceutics. Due to the current limitations of traditional 2D nanomaterials (e.g., graphene and graphene oxide) in tuning surface chemistry and compositions, 2D nanomaterials assembled from sequence-defined molecules (e.g., DNAs, proteins, peptides and peptoids) have recently been developed. They represent an emerging class of 2D nanomaterials with attractive physical and chemical properties. Here, we summarize the recent progress in the synthesis and applications of this type of sequence-defined 2D nanomaterials. We also discuss the challenges andmore » opportunities in this new field.« less

2D nanomaterials assembled from sequence-defined molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mu, Peng; Zhou, Guangwen; Chen, Chun-Long

Two dimensional (2D) nanomaterials have attracted broad interest owing to their unique physical and chemical properties with potential applications in electronics, chemistry, biology, medicine and pharmaceutics. Due to the current limitations of traditional 2D nanomaterials (e.g., graphene and graphene oxide) in tuning surface chemistry and compositions, 2D nanomaterials assembled from sequence-defined molecules (e.g., DNAs, proteins, peptides and peptoids) have recently been developed. They represent an emerging class of 2D nanomaterials with attractive physical and chemical properties. Here, we summarize the recent progress in the synthesis and applications of this type of sequence-defined 2D nanomaterials. We also discuss the challenges andmore » opportunities in this new field.« less

Contamination and restoration of groundwater aquifers.

PubMed Central

Piver, W T

1993-01-01

Humans are exposed to chemicals in contaminated groundwaters that are used as sources of drinking water. Chemicals contaminate groundwater resources as a result of waste disposal methods for toxic chemicals, overuse of agricultural chemicals, and leakage of chemicals into the subsurface from buried tanks used to hold fluid chemicals and fuels. In the process, both the solid portions of the subsurface and the groundwaters that flow through these porous structures have become contaminated. Restoring these aquifers and minimizing human exposure to the parent chemicals and their degradation products will require the identification of suitable biomarkers of human exposure; better understandings of how exposure can be related to disease outcome; better understandings of mechanisms of transport of pollutants in the heterogeneous structures of the subsurface; and field testing and evaluation of methods proposed to restore and cleanup contaminated aquifers. In this review, progress in these many different but related activities is presented. PMID:8354172

Exposures to Endocrine Disrupting Chemicals in Consumer Products-A Guide for Pediatricians.

PubMed

Wong, Katelyn H; Durrani, Timur S

2017-05-01

Endocrine disrupting chemicals, a group of exogenous chemicals that can interfere with hormone action in the body, have been implicated in disrupting endocrine function, which negatively affects human health and development. Endocrine disrupting chemicals are ubiquitously detected in consumer products, foods, beverages, personal care products, and household cleaning products. Due to concerns about their negative effects on human health, several professional health provider societies have recommended the reduction of common endocrine disrupting chemical exposures. The purpose of this review is to provide a brief overview of common endocrine disrupting chemicals (bisphenol A, phthalates, triclosan, polybrominated ethers, and parabens) and potential effects on child development and health. In addition, we aim to provide guidance and resources for pediatricians and other health care providers with counseling strategies to help patients to minimize exposures to common endocrine disrupting chemicals. Copyright © 2017 Mosby, Inc. All rights reserved.

The Transition to Minimal Consciousness through the Evolution of Associative Learning

PubMed Central

Bronfman, Zohar Z.; Ginsburg, Simona; Jablonka, Eva

2016-01-01

The minimal state of consciousness is sentience. This includes any phenomenal sensory experience – exteroceptive, such as vision and olfaction; interoceptive, such as pain and hunger; or proprioceptive, such as the sense of bodily position and movement. We propose unlimited associative learning (UAL) as the marker of the evolutionary transition to minimal consciousness (or sentience), its phylogenetically earliest sustainable manifestation and the driver of its evolution. We define and describe UAL at the behavioral and functional level and argue that the structural-anatomical implementations of this mode of learning in different taxa entail subjective feelings (sentience). We end with a discussion of the implications of our proposal for the distribution of consciousness in the animal kingdom, suggesting testable predictions, and revisiting the ongoing debate about the function of minimal consciousness in light of our approach. PMID:28066282

Glucose kinetics in infants of diabetic mothers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cowett, R.M.; Susa, J.B.; Giletti, B.

1983-08-01

Glucose kinetic studies were performed to define the glucose turnover rate with 78% enriched D-(U-13C) glucose by the prime constant infusion technique at less than or equal to 6 hours of age in nine infants of diabetic mothers (four insulin-dependent and five chemical diabetic patients) at term. Five normal infants were studied as control subjects. All infants received 0.9% saline intravenously during the study with the tracer. Fasting plasma glucose, insulin, and glucose13/12C ratios were measured during the steady state, and the glucose turnover rate was derived. The average plasma glucose concentration was similar during the steady state in themore » infants of the diabetic mothers and in the control infants, and the glucose turnover rate was not significantly different among the groups: 2.3 +/- 0.6 mg . kg-1 min-1 in infants of insulin-dependent diabetic patients; 2.4 +/- 0.4 mg . kg-1 min-1 in infants of chemical diabetic patients; and 3.2 +/- 0.3 mg . kg-1 min-1 in the control subjects. Good control of maternal diabetes evidenced by the normal maternal hemoglobin A1c and plasma glucose concentration at delivery and cord plasma glucose concentration resulted in glucose kinetic values in the infants of diabetic mothers that were indistinguishable from those of control subjects. The data further support the importance of good control of the diabetic state in the pregnant woman to minimize or prevent neonatal hypoglycemia.« less

Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.

PubMed

Junginger, Andrej; Duvenbeck, Lennart; Feldmaier, Matthias; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

2017-08-14

In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all times. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS) between these states often exhibits a nontrivial time-dependence. The so-called transition state (TS) trajectory has been seen to define a DS which is free of recrossings in a large number of one-dimensional reactions across time-dependent barriers and thus, allows one to determine exact reaction rates. A fundamental challenge to applying this method is the construction of the TS trajectory itself. The minimization of Lagrangian descriptors (LDs) provides a general and powerful scheme to obtain that trajectory even when perturbation theory fails. Both approaches encounter possible breakdowns when the overall potential is bounded, admitting the possibility of returns to the barrier long after the trajectories have reached the product or reactant wells. Such global dynamics cannot be captured by perturbation theory. Meanwhile, in the LD-DS approach, it leads to the emergence of additional local minima which make it difficult to extract the optimal branch associated with the desired TS trajectory. In this work, we illustrate this behavior for a time-dependent double-well potential revealing a self-similar structure of the LD, and we demonstrate how the reflections and side-minima can be addressed by an appropriate modification of the LD associated with the direct rate across the barrier.

Generation of hematopoietic stem cells from human embryonic stem cells using a defined, stepwise, serum-free, and serum replacement-free monolayer culture method.

PubMed

Kim, So-Jung; Jung, Ji-Won; Ha, Hye-Yeong; Koo, Soo Kyung; Kim, Eung-Gook; Kim, Jung-Hyun

2017-03-01

Embryonic stem cells (ESCs) can be expanded infinitely in vitro and have the potential to differentiate into hematopoietic stem cells (HSCs); thus, they are considered a useful source of cells for HSC production. Although several technical in vitro methods for engineering HSCs from pluripotent stem cells have been developed, clinical application of HSCs engineered from pluripotent stem cells is restricted because of the possibility of xenogeneic contamination resulting from the use of murine materials. Human ESCs (CHA-hES15) were cultured on growth factor-reduced Matrigel-coated dishes in the mTeSR1 serum-free medium. When the cells were 70% confluent, we initiated HSC differentiation by three methods involving (1) knockout serum replacement (KSR), cytokines, TGFb1, EPO, and FLT3L; (2) KSR, cytokines, and bFGF; or (3) cytokines and bFGF. Among the three differentiation methods, the minimal number of cytokines without KSR resulted in the greatest production of HSCs. The optimized method resulted in a higher proportion of CD34 + CD43 + hematopoietic progenitor cells (HPCs) and CD34 + CD45 + HPCs compared to the other methods. In addition, the HSCs showed the potential to differentiate into multiple lineages of hematopoietic cells in vitro . In this study, we optimized a two-step, serum-free, animal protein-free, KSR-free, feeder-free, chemically defined monolayer culture method for generation of HSCs and hematopoietic stem and progenitor cells (HSPCs) from human ESCs.

Chemical-agnostic hazard prediction: statistical inference of in vitro toxicity pathways from proteomics responses to chemical mixtures

EPA Science Inventory

Toxicity pathways have been defined as normal cellular pathways that, when sufficiently perturbed as a consequence of chemical exposure, lead to an adverse outcome. If an exposure alters one or more normal biological pathways to an extent that leads to an adverse toxicity outcome...

What Is a Chemical Element?

ERIC Educational Resources Information Center

ten Hoor, Marten J.

2017-01-01

Contrary to current IUPAC recommendations, the chemical element X should be defined as the nucleus of the X atom. Consequently, different isotopes with their different nuclei belong to different elements, each one with its own physical and chemical properties. This view leads to the conclusion that we no longer have a periodic table of the…

Stress granule formation via ATP depletion-triggered phase separation

NASA Astrophysics Data System (ADS)

Wurtz, Jean David; Lee, Chiu Fan

2018-04-01

Stress granules (SG) are droplets of proteins and RNA that form in the cell cytoplasm during stress conditions. We consider minimal models of stress granule formation based on the mechanism of phase separation regulated by ATP-driven chemical reactions. Motivated by experimental observations, we identify a minimal model of SG formation triggered by ATP depletion. Our analysis indicates that ATP is continuously hydrolysed to deter SG formation under normal conditions, and we provide specific predictions that can be tested experimentally.

A New Reactive FMIPv6 Mechanism for Minimizing Packet Loss

NASA Astrophysics Data System (ADS)

Kim, Pyungsoo

This paper considers a new reactive fast handover MIPv6 (FMIPv6) mechanism to minimize packet loss of the existing mechanism. The primary idea of the proposed reactive FMIPv6 mechanism is that the serving access router buffers packets toward the mobile node (MN) as soon as the link layer between MN and serving base station is disconnected. To implement the proposed mechanism, the router discovery message exchanged between MN and serving access router is extended. In addition, the IEEE 802.21 Media Independent Handover Function event service message is defined newly. Through analytic performance evaluation and experiments, the proposed reactive FMIPv6 mechanism can be shown to minimize packet loss much than the existing mechanism.

Bactericidal activity of antibiotics against Legionella micdadei (Pittsburgh pneumonia agent).

PubMed Central

Dowling, J N; Weyant, R S; Pasculle, A W

1982-01-01

The bactericidal activity of five antibiotics for Legionella micdadei was determined by the construction of time-kill curves. Erythromycin, rifampin, penicillin G, cephalothin, and gentamicin were bactericidal for L. micdadei at readily achievable concentrations. The minimal bactericidal concentrations, defined as those producing 99.9% killing within 24 h, were: erythromycin, 4.6; rifampin, 0.13; penicillin G, 0.25; cephalothin, 2.5; and gentamicin, 0.25 micrograms/ml. The ratios of the minimal bactericidal to minimal inhibitory concentrations for these antibiotics ranged from 1 to 8. Thus, the poor in vivo activity of beta-lactam and aminoglycoside antibiotics against L. micdadei cannot be ascribed to a lack of killing by these agents. PMID:6927637

Multipartite entanglement and frustration

NASA Astrophysics Data System (ADS)

Facchi, P.; Florio, G.; Marzolino, U.; Parisi, G.; Pascazio, S.

2010-02-01

Some features of the global entanglement of a composed quantum system can be quantified in terms of the purity of a balanced bipartition, made up of half of its subsystems. For the given bipartition, purity can always be minimized by taking a suitable (pure) state. When many bipartitions are considered, the requirement that purity be minimal for all bipartitions can engender conflicts and frustration will arise. This unearths an interesting link between frustration and multipartite entanglement, defined as the average purity over all (balanced) bipartitions.

Minimal time spiking in various ChR2-controlled neuron models.

PubMed

Renault, Vincent; Thieullen, Michèle; Trélat, Emmanuel

2018-02-01

We use conductance based neuron models, and the mathematical modeling of optogenetics to define controlled neuron models and we address the minimal time control of these affine systems for the first spike from equilibrium. We apply tools of geometric optimal control theory to study singular extremals, and we implement a direct method to compute optimal controls. When the system is too large to theoretically investigate the existence of singular optimal controls, we observe numerically the optimal bang-bang controls.

Spacelab cost reduction alternatives study. Volume 1: Executive summary

NASA Technical Reports Server (NTRS)

1976-01-01

Alternative approaches to payload operations planning and control and flight crew training are defined for spacelab payloads with the goal of: lowering FY77 and FY 78 costs for new starts; lowering costs to achieve Spacelab operational capability; and minimizing the cost per Spacelab flight. These alternatives attempt to minimize duplication of hardware, software, and personnel, and the investment in supporting facility and equipment. Of particular importance is the possible reduction of equipment, software, and manpower resources such as comtational systems, trainers, and simulators.

Metabolite profiling of fish skin mucus: a novel approach for minimally-invasive environmental exposure monitoring and surveillance.

PubMed

Ekman, D R; Skelton, D M; Davis, J M; Villeneuve, D L; Cavallin, J E; Schroeder, A; Jensen, K M; Ankley, G T; Collette, T W

2015-03-03

The application of 'omics tools to biologically based monitoring and surveillance of aquatic environments shows considerable promise for complementing chemical monitoring in ecological risk assessments. However, few of the current approaches offer the ability to sample ecologically relevant species (e.g., fish) in a way that produces minimal impact on the health of the organism(s) under study. In the current study we employ liquid chromatography tandem mass spectrometry (LC-MS/MS) to assess the potential for skin mucus-based metabolomics for minimally invasive sampling of the fathead minnow (FHM; Pimephales promelas). Using this approach we were able to detect 204 distinct metabolites in the FHM skin mucus metabolome representing a large number of metabolite classes. An analysis of the sex specificity of the skin mucus metabolome showed it to be highly sexually dimorphic with 72 of the detected metabolites showing a statistically significant bias with regard to sex. Finally, in a proof-of-concept fashion we report on the use of skin mucus-based metabolomics to assess exposures in male and female fathead minnows to an environmentally relevant concentration of bisphenol A, a nearly ubiquitous environmental contaminant and an established endocrine active chemical.

Reaction-based small-molecule fluorescent probes for chemoselective bioimaging

PubMed Central

Chan, Jefferson; Dodani, Sheel C.; Chang, Christopher J.

2014-01-01

The dynamic chemical diversity of elements, ions and molecules that form the basis of life offers both a challenge and an opportunity for study. Small-molecule fluorescent probes can make use of selective, bioorthogonal chemistries to report on specific analytes in cells and in more complex biological specimens. These probes offer powerful reagents to interrogate the physiology and pathology of reactive chemical species in their native environments with minimal perturbation to living systems. This Review presents a survey of tools and tactics for using such probes to detect biologically important chemical analytes. We highlight design criteria for effective chemical tools for use in biological applications as well as gaps for future exploration. PMID:23174976

A rapid method for the computation of equilibrium chemical composition of air to 15000 K

NASA Technical Reports Server (NTRS)

Prabhu, Ramadas K.; Erickson, Wayne D.

1988-01-01

A rapid computational method has been developed to determine the chemical composition of equilibrium air to 15000 K. Eleven chemically reacting species, i.e., O2, N2, O, NO, N, NO+, e-, N+, O+, Ar, and Ar+ are included. The method involves combining algebraically seven nonlinear equilibrium equations and four linear elemental mass balance and charge neutrality equations. Computational speeds for determining the equilibrium chemical composition are significantly faster than the often used free energy minimization procedure. Data are also included from which the thermodynamic properties of air can be computed. A listing of the computer program together with a set of sample results are included.

New challenges and opportunities for industrial biotechnology

PubMed Central

2012-01-01

Industrial biotechnology has not developed as fast as expected due to some challenges including the emergences of alternative energy sources, especially shale gas, natural gas hydrate (or gas hydrate) and sand oil et al. The weaknesses of microbial or enzymatic processes compared with the chemical processing also make industrial biotech products less competitive with the chemical ones. However, many opportunities are still there if industrial biotech processes can be as similar as the chemical ones. Taking advantages of the molecular biology and synthetic biology methods as well as changing process patterns, we can develop bioprocesses as competitive as chemical ones, these including the minimized cells, open and continuous fermentation processes et al. PMID:22905695

Determination of the Core of a Minimal Bacterial Gene Set†

PubMed Central

Gil, Rosario; Silva, Francisco J.; Peretó, Juli; Moya, Andrés

2004-01-01

The availability of a large number of complete genome sequences raises the question of how many genes are essential for cellular life. Trying to reconstruct the core of the protein-coding gene set for a hypothetical minimal bacterial cell, we have performed a computational comparative analysis of eight bacterial genomes. Six of the analyzed genomes are very small due to a dramatic genome size reduction process, while the other two, corresponding to free-living relatives, are larger. The available data from several systematic experimental approaches to define all the essential genes in some completely sequenced bacterial genomes were also considered, and a reconstruction of a minimal metabolic machinery necessary to sustain life was carried out. The proposed minimal genome contains 206 protein-coding genes with all the genetic information necessary for self-maintenance and reproduction in the presence of a full complement of essential nutrients and in the absence of environmental stress. The main features of such a minimal gene set, as well as the metabolic functions that must be present in the hypothetical minimal cell, are discussed. PMID:15353568

Design of an efficient medium for heterologous protein production in Yarrowia lipolytica: case of human interferon alpha 2b.

PubMed

Gasmi, Najla; Ayed, Atef; Nicaud, Jean-Marc; Kallel, Héla

2011-05-20

The non conventional yeast Yarrowia lipolytica has aroused a strong industrial interest for heterologous protein production. However most of the studies describing recombinant protein production by this yeast rely on the use of complex media, such media are not convenient for large scale production particularly for products intended for pharmaceutical applications. In addition medium composition can also affect the production yield. Hence it is necessary to design an efficient medium for therapeutic protein expression by this host. Five different media, including four minimal media and a complex medium, were assessed in shake flasks for the production of human interferon alpha 2b (hIFN α2b) by Y. lipolytica under the control of POX2 promoter inducible with oleic acid. The chemically defined medium SM4 formulated by Invitrogen for Pichia pastoris growth was the most suitable. Using statistical experimental design this medium was further optimized. The selected minimal medium consisting in SM4 supplemented with 10 mg/l FeCl₃, 1 g/l glutamate, 5 ml/l PTM1 (Pichia Trace Metals) solution and a vitamin solution composed of myo-inositol, thiamin and biotin was called GNY medium. Compared to shake flask, bioreactor culture in GNY medium resulted in 416-fold increase of hIFN α2b production and 2-fold increase of the biological activity. Furthermore, SM4 enrichment with 5 ml/l PTM1 solution contributed to protect hIFN α2b against the degradation by the 28 kDa protease identified by zymography gel in culture supernatant. The screening of the inhibitory effect of the trace elements present in PTM1 solution on the activity of this protease was achieved using a Box-Behnken design. Statistical data analysis showed that FeCl₃ and MnSO₄ had the most inhibitory effect. We have designed an efficient medium for large scale production of heterologous proteins by Y. lipolytica. The optimized medium GNY is suitable for the production of hIFN α2b with the advantage that no complex nitrogen sources with non-defined composition were required.

Consensus criteria for sensitive detection of minimal neuroblastoma cells in bone marrow, blood and stem cell preparations by immunocytology and QRT-PCR: recommendations by the International Neuroblastoma Risk Group Task Force

PubMed Central

Beiske, K; Burchill, S A; Cheung, I Y; Hiyama, E; Seeger, R C; Cohn, S L; Pearson, A D J; Matthay, K K

2009-01-01

Disseminating disease is a predictive and prognostic indicator of poor outcome in children with neuroblastoma. Its accurate and sensitive assessment can facilitate optimal treatment decisions. The International Neuroblastoma Risk Group (INRG) Task Force has defined standardised methods for the determination of minimal disease (MD) by immunocytology (IC) and quantitative reverse transcriptase-polymerase chain reaction (QRT-PCR) using disialoganglioside GD2 and tyrosine hydroxylase mRNA respectively. The INRG standard operating procedures (SOPs) define methods for collecting, processing and evaluating bone marrow (BM), peripheral blood (PB) and peripheral blood stem cell harvest by IC and QRT-PCR. Sampling PB and BM is recommended at diagnosis, before and after myeloablative therapy and at the end of treatment. Peripheral blood stem cell products should be analysed at the time of harvest. Performing MD detection according to INRG SOPs will enable laboratories throughout the world to compare their results and thus facilitate quality-controlled multi-centre prospective trials to assess the clinical significance of MD and minimal residual disease in heterogeneous patient groups. PMID:19401690

Planning nonlinear access paths for temporal bone surgery.

PubMed

Fauser, Johannes; Sakas, Georgios; Mukhopadhyay, Anirban

2018-05-01

Interventions at the otobasis operate in the narrow region of the temporal bone where several highly sensitive organs define obstacles with minimal clearance for surgical instruments. Nonlinear trajectories for potential minimally invasive interventions can provide larger distances to risk structures and optimized orientations of surgical instruments, thus improving clinical outcomes when compared to existing linear approaches. In this paper, we present fast and accurate planning methods for such nonlinear access paths. We define a specific motion planning problem in [Formula: see text] with notable constraints in computation time and goal pose that reflect the requirements of temporal bone surgery. We then present [Formula: see text]-RRT-Connect: two suitable motion planners based on bidirectional Rapidly exploring Random Tree (RRT) to solve this problem efficiently. The benefits of [Formula: see text]-RRT-Connect are demonstrated on real CT data of patients. Their general performance is shown on a large set of realistic synthetic anatomies. We also show that these new algorithms outperform state-of-the-art methods based on circular arcs or Bézier-Splines when applied to this specific problem. With this work, we demonstrate that preoperative and intra-operative planning of nonlinear access paths is possible for minimally invasive surgeries at the otobasis.

New insights into micro/nanoscale combined probes (nanoAuger, μXPS) to characterize Ag/Au@SiO2 core-shell assemblies

NASA Astrophysics Data System (ADS)

Ledeuil, J. B.; Uhart, A.; Soulé, S.; Allouche, J.; Dupin, J. C.; Martinez, H.

2014-09-01

This work has examined the elemental distribution and local morphology at the nanoscale of core@shell Ag/Au@SiO2 particles. The characterization of such complex metal/insulator materials becomes more efficient when using an initial cross-section method of preparation of the core@shell nanoparticles (ion milling cross polisher). The originality of this route of preparation allows one to obtain undamaged, well-defined and planar layers of cross-cut nano-objects. Once combined with high-resolution techniques of characterization (XPS, Auger and SEM), the process appears as a powerful way to minimize charging effects and enhance the outcoming electron signal (potentially affected by the topography of the material) during analysis. SEM experiments have unambiguously revealed the hollow-morphology of the metal core, while Auger spectroscopy observations showed chemical heterogeneity within the particles (as silver and gold are randomly found in the core ring). To our knowledge, this is the first time that Auger nano probe spectroscopy has been used and successfully optimized for the study of some complex metal/inorganic interfaces at such a high degree of resolution (~12 nm). Complementarily, XPS Au 4f and Ag 3d peaks were finally detected attesting the possibility of access to the whole chemistry of such nanostructured assemblies.This work has examined the elemental distribution and local morphology at the nanoscale of core@shell Ag/Au@SiO2 particles. The characterization of such complex metal/insulator materials becomes more efficient when using an initial cross-section method of preparation of the core@shell nanoparticles (ion milling cross polisher). The originality of this route of preparation allows one to obtain undamaged, well-defined and planar layers of cross-cut nano-objects. Once combined with high-resolution techniques of characterization (XPS, Auger and SEM), the process appears as a powerful way to minimize charging effects and enhance the outcoming electron signal (potentially affected by the topography of the material) during analysis. SEM experiments have unambiguously revealed the hollow-morphology of the metal core, while Auger spectroscopy observations showed chemical heterogeneity within the particles (as silver and gold are randomly found in the core ring). To our knowledge, this is the first time that Auger nano probe spectroscopy has been used and successfully optimized for the study of some complex metal/inorganic interfaces at such a high degree of resolution (~12 nm). Complementarily, XPS Au 4f and Ag 3d peaks were finally detected attesting the possibility of access to the whole chemistry of such nanostructured assemblies. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr03211j

Optimal experimental design for parameter estimation of a cell signaling model.

PubMed

Bandara, Samuel; Schlöder, Johannes P; Eils, Roland; Bock, Hans Georg; Meyer, Tobias

2009-11-01

Differential equation models that describe the dynamic changes of biochemical signaling states are important tools to understand cellular behavior. An essential task in building such representations is to infer the affinities, rate constants, and other parameters of a model from actual measurement data. However, intuitive measurement protocols often fail to generate data that restrict the range of possible parameter values. Here we utilized a numerical method to iteratively design optimal live-cell fluorescence microscopy experiments in order to reveal pharmacological and kinetic parameters of a phosphatidylinositol 3,4,5-trisphosphate (PIP(3)) second messenger signaling process that is deregulated in many tumors. The experimental approach included the activation of endogenous phosphoinositide 3-kinase (PI3K) by chemically induced recruitment of a regulatory peptide, reversible inhibition of PI3K using a kinase inhibitor, and monitoring of the PI3K-mediated production of PIP(3) lipids using the pleckstrin homology (PH) domain of Akt. We found that an intuitively planned and established experimental protocol did not yield data from which relevant parameters could be inferred. Starting from a set of poorly defined model parameters derived from the intuitively planned experiment, we calculated concentration-time profiles for both the inducing and the inhibitory compound that would minimize the predicted uncertainty of parameter estimates. Two cycles of optimization and experimentation were sufficient to narrowly confine the model parameters, with the mean variance of estimates dropping more than sixty-fold. Thus, optimal experimental design proved to be a powerful strategy to minimize the number of experiments needed to infer biological parameters from a cell signaling assay.

Fuzzy scalar and vector median filters based on fuzzy distances.

PubMed

Chatzis, V; Pitas, I

1999-01-01

In this paper, the fuzzy scalar median (FSM) is proposed, defined by using ordering of fuzzy numbers based on fuzzy minimum and maximum operations defined by using the extension principle. Alternatively, the FSM is defined from the minimization of a fuzzy distance measure, and the equivalence of the two definitions is proven. Then, the fuzzy vector median (FVM) is proposed as an extension of vector median, based on a novel distance definition of fuzzy vectors, which satisfy the property of angle decomposition. By defining properly the fuzziness of a value, the combination of the basic properties of the classical scalar and vector median (VM) filter with other desirable characteristics can be succeeded.

Algorithm For Hypersonic Flow In Chemical Equilibrium

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

Implicit, finite-difference, shock-capturing algorithm calculates inviscid, hypersonic flows in chemical equilibrium. Implicit formulation chosen because overcomes limitation on mathematical stability encountered in explicit formulations. For dynamical portion of problem, Euler equations written in conservation-law form in Cartesian coordinate system for two-dimensional or axisymmetric flow. For chemical portion of problem, equilibrium state of gas at each point in computational grid determined by minimizing local Gibbs free energy, subject to local conservation of molecules, atoms, ions, and total enthalpy. Major advantage: resulting algorithm naturally stable and captures strong shocks without help of artificial-dissipation terms to damp out spurious numerical oscillations.

Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Interim Revision, March 1976

NASA Technical Reports Server (NTRS)

Gordon, S.; Mcbride, B. J.

1976-01-01

A detailed description of the equations and computer program for computations involving chemical equilibria in complex systems is given. A free-energy minimization technique is used. The program permits calculations such as (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. The program considers condensed species as well as gaseous species.

Cell-free protein synthesis in micro compartments: building a minimal cell from biobricks.

PubMed

Jia, Haiyang; Heymann, Michael; Bernhard, Frank; Schwille, Petra; Kai, Lei

2017-10-25

The construction of a minimal cell that exhibits the essential characteristics of life is a great challenge in the field of synthetic biology. Assembling a minimal cell requires multidisciplinary expertise from physics, chemistry and biology. Scientists from different backgrounds tend to define the essence of 'life' differently and have thus proposed different artificial cell models possessing one or several essential features of living cells. Using the tools and methods of molecular biology, the bottom-up engineering of a minimal cell appears in reach. However, several challenges still remain. In particular, the integration of individual sub-systems that is required to achieve a self-reproducing cell model presents a complex optimization challenge. For example, multiple self-organisation and self-assembly processes have to be carefully tuned. We review advances and developments of new methods and techniques, for cell-free protein synthesis as well as micro-fabrication, for their potential to resolve challenges and to accelerate the development of minimal cells. Copyright © 2017 Elsevier B.V. All rights reserved.

Reflectance spectroscopy of fresh whole leaves for the estimation of chemical concentration

NASA Technical Reports Server (NTRS)

Curran, Paul J.; Dungan, Jennifer L.; Macler, Bruce A.; Plummer, Stephen E.; Peterson, David L.

1992-01-01

Remotely sensed plant-canopy data in the visible and near-IR ranges are used to establish relations between the canopy reflectance and the chemical content of the leaves. The mathematical relation is generated by means of stepwise regression based on the derivative reflectance at certain wavelengths. Fourier filtering and sample control are used to minimize instrument noise and spectral overlap respectively, and absorption features are noted that correspond to sugar and protein. The coefficients of determination between estimated and measured concentrations are at least 0.82 for such substances as starch and chlorophyll. It is recommended in the analysis of remotly sensed canopy data that the chemicals with strong spectral overlaps with the chemical of interest be accounted for in order to estimate foliar chemical concentrations accurately.

Thyroid disrupting chemicals: Mechanisms and mixtures

EPA Science Inventory

Environmental contaminants are known to act as thyroid disrupting chemicals (TDCs). Broadly defined, TDCs are xenobiotics that alter the structure or function of the thyroid gland, alter regulatory enzymes associated with thyroid hormone (TH) homeostasis, or change circulating o...

Surface complexation modeling

USDA-ARS?s Scientific Manuscript database

Adsorption-desorption reactions are important processes that affect the transport of contaminants in the environment. Surface complexation models are chemical models that can account for the effects of variable chemical conditions, such as pH, on adsorption reactions. These models define specific ...

Development of Chemical Process Design and Control for Sustainability

EPA Science Inventory

This contribution describes a novel process systems engineering framework that couples advanced control with sustainability evaluation and decision making for the optimization of process operations to minimize environmental impacts associated with products, materials, and energy....

Biotechnology and genetic engineering in the new drug development. Part III. Biocatalysis, metabolic engineering and molecular modelling.

PubMed

Stryjewska, Agnieszka; Kiepura, Katarzyna; Librowski, Tadeusz; Lochyński, Stanisław

2013-01-01

Industrial biotechnology has been defined as the use and application of biotechnology for the sustainable processing and production of chemicals, materials and fuels. It makes use of biocatalysts such as microbial communities, whole-cell microorganisms or purified enzymes. In the review these processes are described. Drug design is an iterative process which begins when a chemist identifies a compound that displays an interesting biological profile and ends when both the activity profile and the chemical synthesis of the new chemical entity are optimized. Traditional approaches to drug discovery rely on a stepwise synthesis and screening program for large numbers of compounds to optimize activity profiles. Over the past ten to twenty years, scientists have used computer models of new chemical entities to help define activity profiles, geometries and relativities. This article introduces inter alia the concepts of molecular modelling and contains references for further reading.

Influenza virus inactivated by artificial ribonucleases as a prospective killed virus vaccine.

PubMed

Fedorova, Antonina A; Goncharova, Elena P; Kovpak, Mikhail P; Vlassov, Valentin V; Zenkova, Marina A

2012-04-19

The inactivation of viral particles with agents causing minimal damage to the structure of surface epitopes is a well-established approach for the production of killed virus vaccines. Here, we describe new agents for the inactivation of influenza virus, artificial ribonucleases (aRNases), which are chemical compounds capable of cleaving RNA molecules. Several aRNases were identified, exhibiting significant virucidal activity against the influenza A virus and causing a minimal effect on the affinity of monoclonal antibodies for the inactivated virus. Using a murine model of the influenza virus infection, a high protective activity of the aRNase-inactivated virus as a vaccine was demonstrated. The results of the experiments demonstrate the efficacy of novel chemical agents in the preparation of vaccines against influenza and, perhaps, against other infections caused by RNA viruses. Copyright © 2012 Elsevier Ltd. All rights reserved.

De Novo Enzyme Design Using Rosetta3

PubMed Central

Richter, Florian; Leaver-Fay, Andrew; Khare, Sagar D.; Bjelic, Sinisa; Baker, David

2011-01-01

The Rosetta de novo enzyme design protocol has been used to design enzyme catalysts for a variety of chemical reactions, and in principle can be applied to any arbitrary chemical reaction of interest, The process has four stages: 1) choice of a catalytic mechanism and corresponding minimal model active site, 2) identification of sites in a set of scaffold proteins where this minimal active site can be realized, 3) optimization of the identities of the surrounding residues for stabilizing interactions with the transition state and primary catalytic residues, and 4) evaluation and ranking the resulting designed sequences. Stages two through four of this process can be carried out with the Rosetta package, while stage one needs to be done externally. Here, we demonstrate how to carry out the Rosetta enzyme design protocol from start to end in detail using for illustration the triosephosphate isomerase reaction. PMID:21603656

Minimizing tooth bending stress in spur gears with simplified shapes of fillet and tool shape determination

NASA Astrophysics Data System (ADS)

Pedersen, N. L.

2015-06-01

The strength of a gear is typically defined relative to durability (pitting) and load capacity (tooth-breakage). Tooth-breakage is controlled by the root shape and this gear part can be designed because there is no contact between gear pairs here. The shape of gears is generally defined by different standards, with the ISO standard probably being the most common one. Gears are manufactured using two principally different tools: rack tools and gear tools. In this work, the bending stress of involute teeth is minimized by shape optimization made directly on the final gear. This optimized shape is then used to find the cutting tool (the gear envelope) that can create this optimized gear shape. A simple but sufficiently flexible root parameterization is applied and emphasis is put on the importance of separating the shape parameterization from the finite element analysis of stresses. Large improvements in the stress level are found.

Defined presentation of carbohydrates on a duplex DNA scaffold.

PubMed

Schlegel, Mark K; Hütter, Julia; Eriksson, Magdalena; Lepenies, Bernd; Seeberger, Peter H

2011-12-16

A new method for the spatially defined alignment of carbohydrates on a duplex DNA scaffold is presented. The use of an N-hydroxysuccinimide (NHS)-ester phosphoramidite along with carbohydrates containing an alkylamine linker allows for on-column labeling during solid-phase oligonucleotide synthesis. This modification method during solid-phase synthesis only requires the use of minimal amounts of complex carbohydrates. The covalently attached carbohydrates are presented in the major groove of the B-form duplex DNA as potential substrates for murine type II C-type lectin receptors mMGL1 and mMGL2. CD spectroscopy and thermal melting revealed only minimal disturbance of the overall helical structure. Surface plasmon resonance and cellular uptake studies with bone-marrow-derived dendritic cells were used to assess the capability of these carbohydrate-modified duplexes to bind to mMGL receptors. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

2D nanomaterials assembled from sequence-defined molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mu, Peng; Zhou, Guangwen; Chen, Chun-Long

Two dimensional (2D) nanomaterials have attracted broad interest owing to their unique physical and chemical properties with potential applications in electronics, chemistry, biology, medicine and pharmaceutics. Due to the current limitations of traditional 2D nanomaterials (e.g., graphene and graphene oxide) in tuning surface chemistry and compositions, 2D nanomaterials assembled from sequence-defined molecules (e.g., DNAs, proteins, peptides and peptoids) have recently been developed. They represent an emerging class of 2D nanomaterials with attractive physical and chemical properties. In this mini-review, we summarize the recent progress in the synthesis and applications of this type of sequence-defined 2D nanomaterials. The challenges and opportunitiesmore » in this new field are also discussed.« less

Development of an Instrument to Evaluate High School Students' Chemical Symbol Representation Abilities

ERIC Educational Resources Information Center

Wang, Zuhao; Chi, Shaohui; Luo, Ma; Yang, Yuqin; Huang, Min

2017-01-01

Chemical symbol representation is a medium for transformations between the actual phenomena of the macroscopic world and those of the sub-microscopic world. The aim of this study is to develop an instrument to evaluate high school students' chemical symbol representation abilities (CSRA). Based on the current literature, we defined CSRA and…

40 CFR 799.5085 - Chemical testing requirements for certain high production volume chemicals.

Code of Federal Regulations, 2010 CFR

2010-07-01

... industry or consensus standards where they exist. (b) Am I subject to this section? (1) If you manufacture... data reimbursement period as defined in 40 CFR 791.3(h), you are subject to this section with respect to that chemical substance. (2) If you do not know or cannot reasonably ascertain that you...

A fluorescence high throughput screening method for the detection of reactive electrophiles as potential skin sensitizers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avonto, Cristina; Chittiboyina, Amar G.; Rua, Diego

2015-12-01

Skin sensitization is an important toxicological end-point in the risk assessment of chemical allergens. Because of the complexity of the biological mechanisms associated with skin sensitization, integrated approaches combining different chemical, biological and in silico methods are recommended to replace conventional animal tests. Chemical methods are intended to characterize the potential of a sensitizer to induce earlier molecular initiating events. The presence of an electrophilic mechanistic domain is considered one of the essential chemical features to covalently bind to the biological target and induce further haptenation processes. Current in chemico assays rely on the quantification of unreacted model nucleophiles aftermore » incubation with the candidate sensitizer. In the current study, a new fluorescence-based method, ‘HTS-DCYA assay’, is proposed. The assay aims at the identification of reactive electrophiles based on their chemical reactivity toward a model fluorescent thiol. The reaction workflow enabled the development of a High Throughput Screening (HTS) method to directly quantify the reaction adducts. The reaction conditions have been optimized to minimize solubility issues, oxidative side reactions and increase the throughput of the assay while minimizing the reaction time, which are common issues with existing methods. Thirty-six chemicals previously classified with LLNA, DPRA or KeratinoSens™ were tested as a proof of concept. Preliminary results gave an estimated 82% accuracy, 78% sensitivity, 90% specificity, comparable to other in chemico methods such as Cys-DPRA. In addition to validated chemicals, six natural products were analyzed and a prediction of their sensitization potential is presented for the first time. - Highlights: • A novel fluorescence-based method to detect electrophilic sensitizers is proposed. • A model fluorescent thiol was used to directly quantify the reaction products. • A discussion of the reaction workflow and critical parameters is presented. • The method could provide a useful tool to complement existing chemical assays.« less

Error minimization algorithm for comparative quantitative PCR analysis: Q-Anal.

PubMed

OConnor, William; Runquist, Elizabeth A

2008-07-01

Current methods for comparative quantitative polymerase chain reaction (qPCR) analysis, the threshold and extrapolation methods, either make assumptions about PCR efficiency that require an arbitrary threshold selection process or extrapolate to estimate relative levels of messenger RNA (mRNA) transcripts. Here we describe an algorithm, Q-Anal, that blends elements from current methods to by-pass assumptions regarding PCR efficiency and improve the threshold selection process to minimize error in comparative qPCR analysis. This algorithm uses iterative linear regression to identify the exponential phase for both target and reference amplicons and then selects, by minimizing linear regression error, a fluorescence threshold where efficiencies for both amplicons have been defined. From this defined fluorescence threshold, cycle time (Ct) and the error for both amplicons are calculated and used to determine the expression ratio. Ratios in complementary DNA (cDNA) dilution assays from qPCR data were analyzed by the Q-Anal method and compared with the threshold method and an extrapolation method. Dilution ratios determined by the Q-Anal and threshold methods were 86 to 118% of the expected cDNA ratios, but relative errors for the Q-Anal method were 4 to 10% in comparison with 4 to 34% for the threshold method. In contrast, ratios determined by an extrapolation method were 32 to 242% of the expected cDNA ratios, with relative errors of 67 to 193%. Q-Anal will be a valuable and quick method for minimizing error in comparative qPCR analysis.

Internalization of fresh produce by foodborne pathogens.

PubMed

Erickson, Marilyn C

2012-01-01

Recent studies addressing the internalization of fresh produce by foodborne pathogens arose in response to the growing number of recent and high profile outbreaks involving fresh produce. Because chemical sanitizing agents used during harvest and minimal processing are unlikely to reach enteric pathogens residing within plant tissue, it is imperative that paths for pathogen entry be recognized and minimized. Using both microscopy and microbial enumeration tools, enteric pathogens have been shown to enter plant tissues through both natural apertures (stomata, lateral junctions of roots, flowers) and damaged (wounds, cut surfaces) tissue. In studies revealing preharvest internalization via plant roots or leaf stomata, experimental conditions have primarily involved exposure of plants to high pathogen concentrations (≥ 6 log g⁻¹ soil or 6 log ml⁻¹ water), but those pathogens internalized appear to have short-term persistence. Postharvest internalization of pathogens via cut surfaces may be minimized by maintaining effective levels of sanitizing agents in waters during harvesting and minimal processing.

Relativized problems with abelian phase group in topological dynamics.

PubMed

McMahon, D

1976-04-01

Let (X, T) be the equicontinuous minimal transformation group with X = pi(infinity)Z(2), the Cantor group, and S = [unk](infinity)Z(2) endowed with the discrete topology acting on X by right multiplication. For any countable group T we construct a function F:X x S --> T such that if (Y, T) is a minimal transformation group, then (X x Y, S) is a minimal transformation group with the action defined by (x, y)s = [xs, yF(x, s)]. If (W, T) is a minimal transformation group and varphi:(Y, T) --> (W, T) is a homomorphism, then identity x varphi:(X x Y, S) --> (X x W, S) is a homomorphism and has many of the same properties that varphi has. For this reason, one may assume that the phase group is abelian (or S) without loss of generality for many relativized problems in topological dynamics.

Exposure Assessment of Chemicals from Packaging Materials

NASA Astrophysics Data System (ADS)

Poças, Maria De Fátima; Hogg, Timothy

A variety of chemicals may enter our food supply, by means of intentional or unintentional addition, at different stages of the food chain. These chemicals include food additives, pesticide residues, environmental contaminants, mycotox-ins, flavoring substances, and micronutrients. Packaging systems and other food-contact materials are also a source of chemicals contaminating food products and beverages. Monitoring exposure to these chemicals has become an integral part of ensuring the safety of the food supply. Within the context of the risk analysis approach and more specifically as an integral part of risk assessment procedures, the exercise known as exposure assessment is crucial in providing data to allow sound judgments concerning risks to human health. The exercise of obtaining this data is part of the process of revealing sources of contamination and assessing the effectiveness of strategies for minimizing the risk from chemical contamination in the food supply (Lambe, 2002).

Improving the performance of minimizers and winnowing schemes

PubMed Central

Marçais, Guillaume; Pellow, David; Bork, Daniel; Orenstein, Yaron; Shamir, Ron; Kingsford, Carl

2017-01-01

Abstract Motivation: The minimizers scheme is a method for selecting k-mers from sequences. It is used in many bioinformatics software tools to bin comparable sequences or to sample a sequence in a deterministic fashion at approximately regular intervals, in order to reduce memory consumption and processing time. Although very useful, the minimizers selection procedure has undesirable behaviors (e.g. too many k-mers are selected when processing certain sequences). Some of these problems were already known to the authors of the minimizers technique, and the natural lexicographic ordering of k-mers used by minimizers was recognized as their origin. Many software tools using minimizers employ ad hoc variations of the lexicographic order to alleviate those issues. Results: We provide an in-depth analysis of the effect of k-mer ordering on the performance of the minimizers technique. By using small universal hitting sets (a recently defined concept), we show how to significantly improve the performance of minimizers and avoid some of its worse behaviors. Based on these results, we encourage bioinformatics software developers to use an ordering based on a universal hitting set or, if not possible, a randomized ordering, rather than the lexicographic order. This analysis also settles negatively a conjecture (by Schleimer et al.) on the expected density of minimizers in a random sequence. Availability and Implementation: The software used for this analysis is available on GitHub: https://github.com/gmarcais/minimizers.git. Contact: gmarcais@cs.cmu.edu or carlk@cs.cmu.edu PMID:28881970

Use of lightweight concrete for reducing cracks in bridge decks.

DOT National Transportation Integrated Search

2016-04-01

Cracks in bridge decks can be due to many factors related to environmental effects, chemical reactions, and structural : loads. Careful selection of materials and mixture proportions can minimize cracking to some degree. To reduce cracking, : shrinka...

INVESTIGATION OF CLEANER TECHNOLOGIES TO MINIMIZE AUTOMOTIVE COOLANT WASTES

EPA Science Inventory

The US Environmental Protection Agency in cooperation with the State of New Jersey evaluated chemical filtration and distillation technologies designed to recycle automotive and heavy-duty engine coolants. These evaluations addressed the product quality, waste reduction and econo...

Thermodynamic Analysis of a Coupled Chemical Reaction.

ERIC Educational Resources Information Center

Trimm, Harold; And Others

1979-01-01

Describes a typical relaxation kinetic experiment using a sudden increase in the temperature of the system. Time involved is described as minimal and the approach as quicker, more accurate, sensitive, and producing simultaneous determination of several thermodynamic parameters. (Author/SA)

Miniature high-performance infrared spectrometer for space applications

NASA Astrophysics Data System (ADS)

Kruzelecky, Roman V.; Haddad, Emile; Wong, Brian; Lafrance, Denis; Jamroz, Wes; Ghosh, Asoke K.; Zheng, Wanping; Phong, Linh

2004-06-01

Infrared spectroscopy probes the characteristic vibrational and rotational modes of chemical bonds in molecules to provide information about both the chemical composition and the bonding configuration of a sample. The significant advantage of the Infrared spectral technique is that it can be used with minimal consumables to simultaneously detect a large variety of chemical and biochemical species with high chemical specificity. To date, relatively large Fourier Transform (FT-IR) spectrometers employing variations of the Michelson interferometer have been successfully employed in space for various IR spectroscopy applications. However, FT-IR systems are mechanically complex, bulky (> 15 kg), and require considerable processing. This paper discusses the use of advanced integrated optics and smart optical coding techniques to significantly extend the performance of miniature IR spectrometers by several orders of magnitude in sensitivity. This can provide the next-generation of compact, high-performance IR spectrometers with monolithically integrated optical systems for robust optical alignment. The entire module can weigh under 3 kg to minimize the mass penalty for space applications. Miniaturized IR spectrometers are versatile and very convenient for small and micro satellite based missions. They can be dedicated to the monitoring of the CO2 in an Earth Observation mission, to Mars exobiology exploration, as well as to vital life support in manned space system; such as the cabin air quality and the quality of the recycled water supply.

Miniature high-performance infrared spectrometer for space applications

NASA Astrophysics Data System (ADS)

Kruzelecky, Roman V.; Haddad, Emile; Wong, Brian; Lafrance, Denis; Jamroz, Wes; Ghosh, Asoke K.; Zheng, Wanping; Phong, Linh

2017-11-01

Infrared spectroscopy probes the characteristic vibrational and rotational modes of chemical bonds in molecules to provide information about both the chemical composition and the bonding configuration of a sample. The significant advantage of the Infrared spectral technique is that it can be used with minimal consumables to simultaneously detect a large variety of chemical and biochemical species with high chemical specificity. To date, relatively large Fourier Transform (FT-IR) spectrometers employing variations of the Michelson interferometer have been successfully employed in space for various IR spectroscopy applications. However, FT-IR systems are mechanically complex, bulky (> 15 kg), and require considerable processing. This paper discusses the use of advanced integrated optics and smart optical coding techniques to significantly extend the performance of miniature IR spectrometers by several orders of magnitude in sensitivity. This can provide the next generation of compact, high-performance IR spectrometers with monolithically integrated optical systems for robust optical alignment. The entire module can weigh under 3 kg to minimize the mass penalty for space applications. Miniaturized IR spectrometers are versatile and very convenient for small and micro satellite based missions. They can be dedicated to the monitoring of the CO2 in an Earth Observation mission, to Mars exobiology exploration, as well as to vital life support in manned space system; such as the cabin air quality and the quality of the recycled water supply.

Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg; Saar, Martin O.

2016-10-01

We present an extended law of mass-action (xLMA) method for multiphase equilibrium calculations and apply it in the context of reactive transport modeling. This extended LMA formulation differs from its conventional counterpart in that (i) it is directly derived from the Gibbs energy minimization (GEM) problem (i.e., the fundamental problem that describes the state of equilibrium of a chemical system under constant temperature and pressure); and (ii) it extends the conventional mass-action equations with Lagrange multipliers from the Gibbs energy minimization problem, which can be interpreted as stability indices of the chemical species. Accounting for these multipliers enables the method to determine all stable phases without presuming their types (e.g., aqueous, gaseous) or their presence in the equilibrium state. Therefore, the here proposed xLMA method inherits traits of Gibbs energy minimization algorithms that allow it to naturally detect the phases present in equilibrium, which can be single-component phases (e.g., pure solids or liquids) or non-ideal multi-component phases (e.g., aqueous, melts, gaseous, solid solutions, adsorption, or ion exchange). Moreover, our xLMA method requires no technique that tentatively adds or removes reactions based on phase stability indices (e.g., saturation indices for minerals), since the extended mass-action equations are valid even when their corresponding reactions involve unstable species. We successfully apply the proposed method to a reactive transport modeling problem in which we use PHREEQC and GEMS as alternative backends for the calculation of thermodynamic properties such as equilibrium constants of reactions, standard chemical potentials of species, and activity coefficients. Our tests show that our algorithm is efficient and robust for demanding applications, such as reactive transport modeling, where it converges within 1-3 iterations in most cases. The proposed xLMA method is implemented in Reaktoro, a unified open-source framework for modeling chemically reactive systems.

Definition Of Touch-Sensitive Zones For Graphical Displays

NASA Technical Reports Server (NTRS)

Monroe, Burt L., III; Jones, Denise R.

1988-01-01

Touch zones defined simply by touching, while editing done automatically. Development of touch-screen interactive computing system, tedious task. Interactive Editor for Definition of Touch-Sensitive Zones computer program increases efficiency of human/machine communications by enabling user to define each zone interactively, minimizing redundancy in programming and eliminating need for manual computation of boundaries of touch areas. Information produced during editing process written to data file, to which access gained when needed by application program.

Treating cell culture media with UV irradiation against adventitious agents: minimal impact on CHO performance.

PubMed

Yen, Sandi; Sokolenko, Stanislav; Manocha, Bhavik; Blondeel, Eric J M; Aucoin, Marc G; Patras, Ankit; Daynouri-Pancino, Farnaz; Sasges, Michael

2014-01-01

Sterility of cell culture media is an important concern in biotherapeutic processing. In large scale biotherapeutic production, a unit contamination of cell culture media can have costly effects. Ultraviolet (UV) irradiation is a sterilization method effective against bacteria and viruses while being non-thermal and non-adulterating in its mechanism of action. This makes UV irradiation attractive for use in sterilization of cell culture media. The objective of this study was to evaluate the effect of UV irradiation of cell culture media in terms of chemical composition and the ability to grow cell cultures in the treated media. The results showed that UV irradiation of commercial cell culture media at relevant disinfection doses impacted the chemical composition of the media with respect to several carboxylic acids, and to a minimal extent, amino acids. The cumulative effect of these changes, however, did not negatively influence the ability to culture Chinese Hamster Ovary cells, as evaluated by cell viability, growth rate, and protein titer measurements in simple batch growth compared with the same cells cultured in control media exposed to visible light. © 2014 The Authors. Published by Wiley Periodicals, Inc. on behalf of American Institute of Chemical Engineers.

Emergency material allocation with time-varying supply-demand based on dynamic optimization method for river chemical spills.

PubMed

Liu, Jie; Guo, Liang; Jiang, Jiping; Jiang, Dexun; Wang, Peng

2018-04-13

Aiming to minimize the damage caused by river chemical spills, efficient emergency material allocation is critical for an actual emergency rescue decision-making in a quick response. In this study, an emergency material allocation framework based on time-varying supply-demand constraint is developed to allocate emergency material, minimize the emergency response time, and satisfy the dynamic emergency material requirements in post-accident phases dealing with river chemical spills. In this study, the theoretically critical emergency response time is firstly obtained for the emergency material allocation system to select a series of appropriate emergency material warehouses as potential supportive centers. Then, an enumeration method is applied to identify the practically critical emergency response time, the optimum emergency material allocation and replenishment scheme. Finally, the developed framework is applied to a computational experiment based on south-to-north water transfer project in China. The results illustrate that the proposed methodology is a simple and flexible tool for appropriately allocating emergency material to satisfy time-dynamic demands during emergency decision-making. Therefore, the decision-makers can identify an appropriate emergency material allocation scheme in a balance between time-effective and cost-effective objectives under the different emergency pollution conditions.

13th Meeting of the Scientific Group on Methodologies for the Safety Evaluation of Chemicals (SGOMSEC): alternative testing methodologies for ecotoxicity.

PubMed Central

Walker, C; Kaiser, K; Klein, W; Lagadic, L; Peakall, D; Sheffield, S; Soldan, T; Yasuno, M

1998-01-01

There is growing public pressure to minimize the use of vertebrates in ecotoxicity testing; therefore, effective alternatives to toxicity tests causing suffering are being sought. This report discusses alternatives and differs in some respects from the reports of the other three groups because the primary concern is with harmful effects of chemicals at the level of population and above rather than with harmful effects upon individuals. It is concluded that progress toward the objective of minimizing testing that causes suffering would be served by the following initiatives--a clearer definition of goals and strategies when undertaking testing procedures; development of alternative assays, including in vitro test systems, that are based on new technology; development of nondestructive assays for vertebrates (e.g., biomarkers) that do not cause suffering; selection of most appropriate species, strains, and developmental stages for testing procedures (but no additional species for basic testing); better integrated and more flexible testing procedures incorporating biomarker responses, ecophysiological concepts, and ecological end points (progress in this direction depends upon expert judgment). In general, testing procedures could be made more realistic, taking into account problems with mixtures, and with volatile or insoluble chemicals. PMID:9599690

Evaluative procedures to detect, characterize, and assess the severity of diabetic neuropathy.

PubMed

Dyck, P J

1991-01-01

Minimal criteria for diabetic neuropathy need to be defined and universally applied. Standardized evaluative procedures need to be agreed and normal ranges determined from healthy volunteers. Types and stages of neuropathy should be established and assessments performed on representative populations of both Type 1 and Type 2 diabetic patients. Potential minimal criteria include absent ankle reflexes and vibratory sensation, and abnormalities of nerve conduction. However, the preferred criterion is the identification of more than two statistically defined abnormalities among symptoms and deficits, nerve conduction, quantitative sensory examination or quantitative autonomic examination. Various evaluative procedures are available. Symptoms should be assessed and scores can be assigned to neurological deficits. However, assessments of nerve conduction provide the most specific, objective, sensitive, and repeatable procedures, although these may be the least meaningful. Many techniques are available for quantitative sensory examination, but are poorly standardized and normal values are not available. For quantitative autonomic examination, tests are available for the adequacy of cardiovascular and peripheral vascular reflexes and increasingly for other autonomic functions. In any assessment of nerve function the conditions should be optimized and standardized, and stimuli defined. Specific instructions should be given and normal ranges established in healthy volunteers.

Component-Level Electronic-Assembly Repair (CLEAR) Operational Concept

NASA Technical Reports Server (NTRS)

Oeftering, Richard C.; Bradish, Martin A.; Juergens, Jeffrey R.; Lewis, Michael J.; Vrnak, Daniel R.

2011-01-01

This Component-Level Electronic-Assembly Repair (CLEAR) Operational Concept document was developed as a first step in developing the Component-Level Electronic-Assembly Repair (CLEAR) System Architecture (NASA/TM-2011-216956). The CLEAR operational concept defines how the system will be used by the Constellation Program and what needs it meets. The document creates scenarios for major elements of the CLEAR architecture. These scenarios are generic enough to apply to near-Earth, Moon, and Mars missions. The CLEAR operational concept involves basic assumptions about the overall program architecture and interactions with the CLEAR system architecture. The assumptions include spacecraft and operational constraints for near-Earth orbit, Moon, and Mars missions. This document addresses an incremental development strategy where capabilities evolve over time, but it is structured to prevent obsolescence. The approach minimizes flight hardware by exploiting Internet-like telecommunications that enables CLEAR capabilities to remain on Earth and to be uplinked as needed. To minimize crew time and operational cost, CLEAR exploits offline development and validation to support online teleoperations. Operational concept scenarios are developed for diagnostics, repair, and functional test operations. Many of the supporting functions defined in these operational scenarios are further defined as technologies in NASA/TM-2011-216956.

The chemistry side of AOP: implications for toxicity ...

EPA Pesticide Factsheets

An adverse outcome pathway (AOP) is a structured representation of the biological events that lead to adverse impacts following a molecular initiating event caused by chemical interaction with a macromolecule. AOPs have been proposed to facilitate toxicity extrapolation across species through understanding of species similarity in the sequence of molecular, cellular, organ and organismal level responses. However, AOPs are non-specific regarding the identity of the chemical initiators, and the range of structures for which an AOP is considered applicable has generally been poorly defined. Applicability domain has been widely understood in the field of QSAR as the response and chemical structure space in which the model makes predictions with a given reliability, and has been traditionally applied to define the similarity of query molecules within the training set. Three dimensional (3D) receptor modeling offers an approach to better define the applicability domain for selected AOPs through determination of the chemical space of the molecular initiating event. Universal 3D-QSAR models were developed for acetylcholinesterase inhibitors and estrogen receptor agonists and antagonists using a combination of fingerprint, molecular docking and structure-based pharmacophore approaches. The models were based on the critical molecular interactions within each receptor ligand binding domain, and included the key amino acid residues responsible for high binding affinity. T

GREENSCOPE: A Method for Modeling Chemical Process Sustainability

EPA Science Inventory

Current work within the U.S. Environmental Protection Agency’s National Risk Management Research Laboratory is focused on the development of a method for modeling chemical process sustainability. The GREENSCOPE methodology, defined for the four bases of Environment, Economics, Ef...

EVALUATION OF UNSATURATED/VADOSE ZONE MODELS FOR SUPERFUND SITES

EPA Science Inventory

Mathematical models of water and chemical movement in soils are being used as decision aids for defining groundwater protection practices for Superfund sites. Numerous transport models exist for predicting movementand degradation of hazardous chemicals through soils. Many of thes...

EVALUATION OF UNSATURATED/VADOSE ZONE MODELS FOR SUPERFUND SITES

EPA Science Inventory

Mathematical models of water and chemical movement in soils are being used as decision aids for defining groundwater protection practices for Superfund sites. umerous transport models exist for predicting movement and degradation of hazardous chemicals through soil& Many of these...

Ecposure Related Dose Estimating Model

EPA Science Inventory

ERDEM is a physiologically based pharmacokinetic (PBPK) modeling system consisting of a general model and an associated front end. An actual model is defined when the user prepares an input command file. Such a command file defines the chemicals, compartments and processes that...

Approaches to chemical synthetic biology.

PubMed

Chiarabelli, Cristiano; Stano, Pasquale; Anella, Fabrizio; Carrara, Paolo; Luisi, Pier Luigi

2012-07-16

Synthetic biology is first represented in terms of two complementary aspects, the bio-engineering one, based on the genetic manipulation of extant microbial forms in order to obtain forms of life which do not exist in nature; and the chemical synthetic biology, an approach mostly based on chemical manipulation for the laboratory synthesis of biological structures that do not exist in nature. The paper is mostly devoted to shortly review chemical synthetic biology projects currently carried out in our laboratory. In particular, we describe: the minimal cell project, then the "Never Born Proteins" and lastly the Never Born RNAs. We describe and critically analyze the main results, emphasizing the possible relevance of chemical synthetic biology for the progress in basic science and biotechnology. Copyright © 2012 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States

NASA Astrophysics Data System (ADS)

de la Cruz, Roberto; Perez-Carrasco, Ruben; Guerrero, Pilar; Alarcon, Tomas; Page, Karen M.

2018-03-01

Cell state determination is the outcome of intrinsically stochastic biochemical reactions. Transitions between such states are studied as noise-driven escape problems in the chemical species space. Escape can occur via multiple possible multidimensional paths, with probabilities depending nonlocally on the noise. Here we characterize the escape from an oscillatory biochemical state by minimizing the Freidlin-Wentzell action, deriving from it the stochastic spiral exit path from the limit cycle. We also use the minimized action to infer the escape time probability density function.

Finite element procedures for time-dependent convection-diffusion-reaction systems

NASA Technical Reports Server (NTRS)

Tezduyar, T. E.; Park, Y. J.; Deans, H. A.

1988-01-01

New finite element procedures based on the streamline-upwind/Petrov-Galerkin formulations are developed for time-dependent convection-diffusion-reaction equations. These procedures minimize spurious oscillations for convection-dominated and reaction-dominated problems. The results obtained for representative numerical examples are accurate with minimal oscillations. As a special application problem, the single-well chemical tracer test (a procedure for measuring oil remaining in a depleted field) is simulated numerically. The results show the importance of temperature effects on the interpreted value of residual oil saturation from such tests.

Gas Fluxing of Molten Aluminum: An Overview

NASA Astrophysics Data System (ADS)

Sigworth, Geoffrey K.; Williams, Edward M.; Chesonis, D. Corleen

The aluminum industry is under continual pressure to improve metal quality, while at the same time reduce costs. Although a reasonably mature technology, there has been a continual evolution in degassing equipment over the years. A detailed review and theoretical analysis is given of the chemical and kinetic factors which control the metal quality after gas fluxing, and the evolution of degassing technology in Alcoa is summarized. Particular emphasis is placed on hydrogen removal, minimization of chlorine use, reduced operating costs and minimization of environmental emissions. Considerations related to inclusion removal are also discussed briefly.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowman, Adam J.; Scherrer, Joseph R.; Reiserer, Ronald S., E-mail: ron.reiserer@vanderbilt.edu

We present a simple apparatus for improved surface modification of polydimethylsiloxane (PDMS) microfluidic devices. A single treatment chamber for plasma activation and chemical/physical vapor deposition steps minimizes the time-dependent degradation of surface activation that is inherent in multi-chamber techniques. Contamination and deposition irregularities are also minimized by conducting plasma activation and treatment phases in the same vacuum environment. An inductively coupled plasma driver allows for interchangeable treatment chambers. Atomic force microscopy confirms that silane deposition on PDMS gives much better surface quality than standard deposition methods, which yield a higher local roughness and pronounced irregularities in the surface.

Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States.

PubMed

de la Cruz, Roberto; Perez-Carrasco, Ruben; Guerrero, Pilar; Alarcon, Tomas; Page, Karen M

2018-03-23

Cell state determination is the outcome of intrinsically stochastic biochemical reactions. Transitions between such states are studied as noise-driven escape problems in the chemical species space. Escape can occur via multiple possible multidimensional paths, with probabilities depending nonlocally on the noise. Here we characterize the escape from an oscillatory biochemical state by minimizing the Freidlin-Wentzell action, deriving from it the stochastic spiral exit path from the limit cycle. We also use the minimized action to infer the escape time probability density function.

Chemicals and wildlife

USGS Publications Warehouse

DeWitt, J.B.; Springer, P.F.

1957-01-01

Short paper that reviews some of the facts about effects of insecticides on wildlife and states principles that should be followed for maximum safety in treatment. These principles include minimal doses, good ground-to-plane control to avoid overdoses, and least possible pollution of water areas.

Chemicals and wildlife

USGS Publications Warehouse

DeWitt, J.B.; Springer, P.F.

1958-01-01

Short paper that reviews some of the facts about effects of insecticides on wildlife and states principles that should be followed for maximum safety in treatment. These principles include minimal doses, good ground-to-plane control to avoid overdoses, and least possible pollution of water areas.

Photoenhanced Toxicity of Oil to Larval Fish

EPA Science Inventory

Photoenhanced toxicity is the increase in the toxicity of a chemical in the presence of ultraviolet light (UV), compared to toxicity elicited under conditions of minimal UV. Oil products, weathered oils, combusted oil products, and specific polycyclic aromatic compounds in oil ha...

Green Synthesis of Nanomaterials: Environmental Aspects

EPA Science Inventory

There is always a search for reliable and environmentally friendly processes to manufacture metal and metal oxide nanoparticles minimizing or even eliminating the use of hazardous chemicals. The only way to develop these “green” processes is to adapt benign synthesis approaches t...

Exposure Reconstruction: A Framework of Advancing Exposure Assessment

EPA Science Inventory

The U.S. Environmental Protection Agency’s (EPA) primary goal for environmental protection is to eliminate or minimize the exposure of humans and ecosystems to potential contaminants. With the number of environmental contaminants increasing annually – more than 2000 new chemical...

USING SIMULATION FOR POLLUTION PREVENTION

EPA Science Inventory

The ability to design or modify chemical processes in a way that minimizes the formation of unwanted by-products is an ongoing goal for process engineers. Two simulation and design methods are discussed here: Process Integration (PI) developed by El-Halwagi and Manousiouthakis a...

Biocontrol interventions for inactivation of foodborne pathogens on produce

USDA-ARS?s Scientific Manuscript database

Post-harvest interventions for control of foodborne pathogens on minimally processed foods are crucial for food safety. Biocontrol interventions have the primary objective of developing novel antagonists in combinations with physical and chemical interventions to inactivate pathogenic microbes. Ther...

Nano-catalysts: Key to the Greener Pathways Leading to Sustainability

EPA Science Inventory

Synthetic processes using alternative energy input in combination with nano-catalysts shorten the reaction time that eliminate or minimize side product formation. This concept is already finding acceptance in the syntheses of pharmaceuticals, fine chemicals, and polymers and may ...

Shaped-Based Recognition of 3D Objects From 2D Projections

DTIC Science & Technology

2006-12-01

functions for a typical minimization by the graduated assignment algorithm. (The solid line is E , which uses the Euclid- ean distances to the nearest...of E and E0 generally decrease during the optimiza- tion process, but they can also rise because of changes in the assignment variables Mjk...m+ 1)× (n+ 1) match matrix M that minimizes the objective function E = mX j=1 nX k=1 Mjk ³ d (T (lj) , l 0 k) 2 − δ2 ´ . (7) M defines the

Current approaches to prevention of contrast induced acute kidney injury.

PubMed

Blandon, Jimena; Mukherjee, Debabrata

2011-10-01

Contrast-induced acute kidney injury is one of the leading causes of hospital-acquired acute kidney injury. Thus far, no strategies have been clearly shown to be effective in preventing contrast-induced acute kidney injury beyond thorough patient selection, meticulous hydration of the patient, and minimizing the amount of contrast used. Additional studies are needed to define the optimal means of hydration, role of commonly advocated prophylaxis strategies such as N-acetylcysteine and develop newer more novel effective therapies to prevent or minimize the risk of kidney injury.

Thermal performance of plate fin heat sink cooled by air slot impinging jet with different cross-sectional area

NASA Astrophysics Data System (ADS)

Mesalhy, O. M.; El-Sayed, Mostafa M.

2015-06-01

Flow and heat transfer characteristics of a plate-fin heat sink cooled by a rectangular impinging jet with different cross-sectional area were studied experimentally and numerically. The study concentrated on investigating the effect of jet width, fin numbers, and fin heights on thermal performance. Entropy generation minimization method was used to define the optimum design and operating conditions. It is found that, the jet width that minimizes entropy generation changes with heat sink height and fin numbers.

Application-Defined Decentralized Access Control

PubMed Central

Xu, Yuanzhong; Dunn, Alan M.; Hofmann, Owen S.; Lee, Michael Z.; Mehdi, Syed Akbar; Witchel, Emmett

2014-01-01

DCAC is a practical OS-level access control system that supports application-defined principals. It allows normal users to perform administrative operations within their privilege, enabling isolation and privilege separation for applications. It does not require centralized policy specification or management, giving applications freedom to manage their principals while the policies are still enforced by the OS. DCAC uses hierarchically-named attributes as a generic framework for user-defined policies such as groups defined by normal users. For both local and networked file systems, its execution time overhead is between 0%–9% on file system microbenchmarks, and under 1% on applications. This paper shows the design and implementation of DCAC, as well as several real-world use cases, including sandboxing applications, enforcing server applications’ security policies, supporting NFS, and authenticating user-defined sub-principals in SSH, all with minimal code changes. PMID:25426493

Chemical fractionation-enhanced structural characterization of marine dissolved organic matter

NASA Astrophysics Data System (ADS)

Arakawa, N.; Aluwihare, L.

2016-02-01

Describing the molecular fingerprint of dissolved organic matter (DOM) requires sample processing methods and separation techniques that can adequately minimize its complexity. We have employed acid hydrolysis as a way to make the subcomponents of marine solid phase-extracted (PPL) DOM more accessible to analytical techniques. Using a combination of NMR and chemical derivatization or reduction analyzed by comprehensive (GCxGC) gas chromatography, we observed chemical features strikingly similar to terrestrial DOM. In particular, we observed reduced alicylic hydrocarbons believed to be the backbone of previously identified carboxylic rich alicyclic material (CRAM). Additionally, we found carbohydrates, amino acids and small lipids and acids.

Increasing the reliability and quality of important cast products made of chemically active metals and alloys

NASA Astrophysics Data System (ADS)

Varfolomeev, M. S.; Moiseev, V. S.; Shcherbakova, G. I.

2017-01-01

A technology is developed to produce highly thermoresistant ceramic monoxide corundum molds using investment casting and an aluminum-organic binder. This technology is a promising trend in creating ceramic molds for precision complex-shape casting of important ingots made of high-alloy steels, high-temperature and titanium alloys, and refractory metals. The use of the casting molds that have a high thermal and chemical resistance to chemically active metals and alloys under high-temperature casting minimizes the physicochemical interaction and substantially decreases the depth of the hard-to-remove metal oxide layer on important products, which increases their service properties.

Chemical-Reaction-Controlled Phase Separated Drops: Formation, Size Selection, and Coarsening

NASA Astrophysics Data System (ADS)

Wurtz, Jean David; Lee, Chiu Fan

2018-02-01

Phase separation under nonequilibrium conditions is exploited by biological cells to organize their cytoplasm but remains poorly understood as a physical phenomenon. Here, we study a ternary fluid model in which phase-separating molecules can be converted into soluble molecules, and vice versa, via chemical reactions. We elucidate using analytical and simulation methods how drop size, formation, and coarsening can be controlled by the chemical reaction rates, and categorize the qualitative behavior of the system into distinct regimes. Ostwald ripening arrest occurs above critical reaction rates, demonstrating that this transition belongs entirely to the nonequilibrium regime. Our model is a minimal representation of the cell cytoplasm.

Effects of urban development on stream ecosystems alongthe Front Range of the Rocky Mountains, Colorado and Wyoming

USGS Publications Warehouse

Sprague, Lori A.; Zuellig, Robert E.; Dupree, Jean A.

2006-01-01

The U.S. Geological Survey (USGS) conducted a study from 2002 through 2003 through its National Water-Quality Assessment (NAWQA) Program to determine the effects of urbanization on the physical, chemical, and biological characteristics of stream ecosystems along the Front Range of the Rocky Mountains. The objectives of the study were to (1) examine physical, chemical, and biological responses at sites ranging from minimally to highly developed; (2) determine the major physical, chemical, and landscape variables affecting aquatic communities at these sites; and (3) evaluate the relevance of the results to the management of water resources in the South Platte River Basin.

Influence of hospital-level practice patterns on variation in the application of minimally invasive surgery in United States pediatric patients.

PubMed

Train, Arianne T; Harmon, Carroll M; Rothstein, David H

2017-10-01

Although disparities in access to minimally invasive surgery are thought to exist in pediatric surgical patients in the United States, hospital-level practice patterns have not been evaluated as a possible contributing factor. Retrospective cohort study using the Kids' Inpatient Database, 2012. Odds ratios of undergoing a minimally invasive compared to open operation were calculated for six typical pediatric surgical operations after adjustment for multiple patient demographic and hospital-level variables. Further adjustment to the regression model was made by incorporating hospital practice patterns, defined as operation-specific minimally invasive frequency and volume. Age was the most significant patient demographic factor affecting application of minimally invasive surgery for all procedures. For several procedures, adjusting for individual hospital practice patterns removed race- and income-based disparities seen in performance of minimally invasive operations. Disparities related to insurance status were not affected by the same adjustment. Variation in the application of minimally invasive surgery in pediatric surgical patients is primarily influenced by patient age and the type of procedure performed. Perceived disparities in access related to some socioeconomic factors are decreased but not eliminated by accounting for individual hospital practice patterns, suggesting that complex underlying factors influence application of advanced surgical techniques. II. Copyright © 2017 Elsevier Inc. All rights reserved.

Limit behavior of mass critical Hartree minimization problems with steep potential wells

NASA Astrophysics Data System (ADS)

Guo, Yujin; Luo, Yong; Wang, Zhi-Qiang

2018-06-01

We consider minimizers of the following mass critical Hartree minimization problem: eλ(N ) ≔inf {u ∈H1(Rd ) , ‖u‖2 2=N } Eλ(u ) , where d ≥ 3, λ > 0, and the Hartree energy functional Eλ(u) is defined by Eλ(u ) ≔∫Rd|∇u (x ) |2d x +λ ∫Rdg (x ) u2(x ) d x -1/2 ∫Rd∫Rdu/2(x ) u2(y ) |x -y |2 d x d y . Here the steep potential g(x) satisfies 0 =g (0 ) =infRdg (x ) ≤g (x ) ≤1 and 1 -g (x ) ∈Ld/2(Rd ) . We prove that there exists a constant N* > 0, independent of λg(x), such that if N ≥ N*, then eλ(N) does not admit minimizers for any λ > 0; if 0 < N < N*, then there exists a constant λ*(N) > 0 such that eλ(N) admits minimizers for any λ > λ*(N) and eλ(N) does not admit minimizers for 0 < λ < λ*(N). For any given 0 < N < N*, the limit behavior of positive minimizers for eλ(N) is also studied as λ → ∞, where the mass concentrates at the bottom of g(x).

United States National Strategy and Defense Policy Objectives After Chemical Disarmament

DTIC Science & Technology

1989-03-19

toxins. Because the 1972 BWT Convention does not adequately define toxins, the Soviets have a good case for considering artificial toxins as chemical...commits all parties to negotiate "in good faith" toward "the recognized objective of effective prohibition of chemical weapons."𔃼 The discussions on...34 argue: "that the effectiveness of verification measures is enhanced by a high level of chemical defense. Good defense greatly raises the scale of

Nutritional models for space travel from chemically defined diets

NASA Technical Reports Server (NTRS)

Dufour, P. A.

1984-01-01

Human nutritional requirements are summarized, including recommended daily intake and maximum safe chronic intake of nutrients. The biomedical literature on various types of chemically defined diets (CDD's), which are liquid, formulated diets for enteral and total parenteral nutrition, is reviewed. The chemical forms of the nutrients in CDD's are detailed, and the compositions and sources of representative commercial CDD's are tabulated. Reported effects of CDD's in medical patients, healthy volunteers, and laboratory animals are discussed. The effects include gastrointestinal side effects, metabolic imbalances, nutrient deficiencies and excesses, and psychological problems. Dietary factors contributing to the side effects are examined. Certain human nutrient requirements have been specified more precisely as a result of long-term use of CDD's, and related studies are included. CDD's are the most restricted yet nutritionally complete diets available.

Quality of life : assessment for transportation performance measures.

DOT National Transportation Integrated Search

2013-01-01

Quality of life (QOL) is a commonly used term. Defining QOL, however, is an ongoing challenge that experts : often take on with minimal input from citizens. This groundbreaking research sought citizen input on what : comprised QOL and what role trans...

Fluor Hanford (FH) River Corridor Transition Plan

DOE Office of Scientific and Technical Information (OSTI.GOV)

MCBRIDE, D.J.

2002-08-28

This Transition Plan defines the scope and schedule for actions that are critical for a smooth transition of the River Corridor scope of work and to ensure the achievement of transition as planned, with minimal or no impact to ongoing baseline activities.

Voyvengo

ERIC Educational Resources Information Center

Noriega, Chon A.

2012-01-01

Born in 1933, Rafael Ferrer has encountered, engaged, and challenged art movements that define the twentieth century, including European surrealism, American post-minimalism, and Latino neo-expressionism. He has worked in sculpture, drawing, and painting, and also with assemblage, collage, actions, and installation. His prolific and wide-ranging…

Question 7: Biosynthesis of Phosphatidic Acid in Liposome Compartments Toward the Self-Reproduction of Minimal Cells

NASA Astrophysics Data System (ADS)

Kuruma, Yutetsu

2007-10-01

Self-reproduction is one of main properties that define living cells. In order to explore the self-reproduction process for the study of early cells, and to develop a research line somehow connected to the origin of life, we have built up a constructive ‘synthetic cells (minimal cells)’ approach. The minimal cells approach consists in the investigation of the minimal number of elements to accomplish simple cell-like processes like self-reproduction. Such approach belongs to the field of synthetic biology. The minimal cells are reconstructed from a totally reconstituted cell-free protein synthesis system (PURESYSTEM) and liposome compartments as containers. Based on this approach, we synthesized two membrane proteins (enzymes), GPAT and LPAAT, which are involved in the phosphatidic acid biosynthesis in bacteria. Both membrane proteins were successfully synthesized by PURESYSTEM encapsulated inside POPC liposomes. Additionally, the enzymatic activity of GPAT was restored by mixing the expressed enzyme with lipid and by forming liposomes in situ. Through these experimental evidences, here we present a possible model to achieve self-reproduction in minimal cells. Our results would contribute to the idea that early cells could have been built by an extremely small number of genes.

Minimal Risk in Pediatric Research: A Philosophical Review and Reconsideration

PubMed Central

Rossi, John; Nelson, Robert M.

2017-01-01

Despite more than thirty years of debate, disagreement persists among research ethicists about the most appropriate way to interpret the U.S. regulations on pediatric research, specifically the categories of “minimal risk” and a “minor increase over minimal risk.” Focusing primarily on the definition of “minimal risk,” we argue in this article that the continued debate about the pediatric risk categories is at least partly because their conceptual status is seldom considered directly. Once this is done, it becomes clear that the most popular strategy for interpreting “minimal risk”—defining it as a specific set of risks—is indefensible and, from a pragmatic perspective, unlikely to resolve disagreement. Primarily this is because judgments about minimal risk are both normative and heavily intuitive in nature and thus cannot easily be captured by reductions to a given set of risks. We suggest instead that a more defensible approach to evaluating risk should incorporate room for reflection and deliberation. This dispositional, deliberative framework can nonetheless accommodate a number of intellectual resources for reducing reliance on sheer intuition and improving the quality of risk evaluations. PMID:28777661

THYROID DISRUPTING CHEMICALS: CHALLENGES IN ASSESSING NEUROTOXIC RISK FROM ENVIRONMENTAL MIXTURES.

EPA Science Inventory

Environmental contaminants are known to act as thyroid disrupting chemicals (TDCs). Broadly defined, TDCs are xenobiotics that alter the structure or function of the thyroid gland, alter regulatory enzymes associated with thyroid hormone (TH) homeostasis, or change circulating o...

APPROACHES FOR INCORPORATING NON-CHEMICAL STRESSORS INTO CUMULATIVE RISK ASSESSMENTS

EPA Science Inventory

Over the past twenty years, the risk assessment paradigm has gradually shifted from an individual chemical approach to a community-based model. Inherent in community-based risk assessment is consideration of the totality of stressors affecting a defined population including both ...

DEVELOPING COMPUTATIONAL TOOLS FOR PREDICTING CHEMICAL FATE, METABOLISM, AND TOXICITY PATHWAYS

EPA Science Inventory

ORD's research program in Computational Toxicology (CompTox) will enable EPA Program Offices and other regulators to prioritize and reduce toxicity-testing requirements for potentially hazardous chemicals. The CompTox program defines the "toxicity process" as follows : 1) a stre...

Synthetic biology: An emerging research field in China

PubMed Central

Pei, Lei; Schmidt, Markus; Wei, Wei

2011-01-01

Synthetic biology is considered as an emerging research field that will bring new opportunities to biotechnology. There is an expectation that synthetic biology will not only enhance knowledge in basic science, but will also have great potential for practical applications. Synthetic biology is still in an early developmental stage in China. We provide here a review of current Chinese research activities in synthetic biology and its different subfields, such as research on genetic circuits, minimal genomes, chemical synthetic biology, protocells and DNA synthesis, using literature reviews and personal communications with Chinese researchers. To meet the increasing demand for a sustainable development, research on genetic circuits to harness biomass is the most pursed research within Chinese researchers. The environmental concerns are driven force of research on the genetic circuits for bioremediation. The research on minimal genomes is carried on identifying the smallest number of genomes needed for engineering minimal cell factories and research on chemical synthetic biology is focused on artificial proteins and expanded genetic code. The research on protocells is more in combination with the research on molecular-scale motors. The research on DNA synthesis and its commercialisation are also reviewed. As for the perspective on potential future Chinese R&D activities, it will be discussed based on the research capacity and governmental policy. PMID:21729747

Toxic-Waste Disposal by Combustion in Containers

NASA Technical Reports Server (NTRS)

Houseman, J.; Stephens, J. B.; Moynihan, P. I.; Compton, L. E.; Kalvinskas, J. J.

1986-01-01

Chemical wastes burned with minimal handling in storage containers. Technique for disposing of chemical munitions by burning them inside shells applies to disposal of toxic materials stored in drums. Fast, economical procedure overcomes heat-transfer limitations of conventional furnace designs by providing direct contact of oxygenrich combustion gases with toxic agent. No need to handle waste material, and container also decontaminated in process. Oxygen-rich torch flame cuts burster well and causes vaporization and combustion of toxic agent contained in shell.

Can the KG1 cell line be used as a model of dendritic cells and discriminate the sensitising potential of chemicals?

PubMed

Curtis, Angela; Morton, Jackie; Fraser, Susan; Harding, Anne-Helen; Prideaux, Brendan; Clench, Malcom; Warren, Nicholas D; Evans, Gareth S

2015-11-19

The KG1 myeloid leukaemia was used as source of dendritic cells (DC) to discriminate between respiratory and contact sensitising chemicals. A cocktail of cytokines was used to differentiate KG1 to dendritic like cells (termed dKG1) and the effects of nine chemicals (respiratory and contact sensitisers) and an irritant control on surface marker expression, 'antigen presenting' function and cytokine expression investigated. The stability of these chemicals when dissolved was characterised using MALDI ToF MS. A Hill plot model was used with the cellular viability data to quantify the lethal dose 50% (LD50) and a maximum sub toxic concentration of each chemical defined. Cytokine expression by the treated dKG1 was quantified using multiplex immunobead analysis. Whilst dKG1 cells were morphologically similar to DCs, expression of specific surface markers was not typical for DCs derived from healthy precursor cells. When the chemicals were applied at defined sub toxic doses no effects on dKG1 phenotype, function, or cytokine expression, attributable to the sensitisation properties were discriminated. However, dKG1 cells were much more sensitive to the toxic effects of these chemicals compared to the parent KG1 cells. Only 4 of the 9 chemicals tested were stable when dissolved indicating that the effect of sensitising chemicals on antigen presenting cells may be related to species other than the parent compound. Crown Copyright © 2015. Published by Elsevier Ireland Ltd. All rights reserved.

An efficient graph theory based method to identify every minimal reaction set in a metabolic network

PubMed Central

2014-01-01

Background Development of cells with minimal metabolic functionality is gaining importance due to their efficiency in producing chemicals and fuels. Existing computational methods to identify minimal reaction sets in metabolic networks are computationally expensive. Further, they identify only one of the several possible minimal reaction sets. Results In this paper, we propose an efficient graph theory based recursive optimization approach to identify all minimal reaction sets. Graph theoretical insights offer systematic methods to not only reduce the number of variables in math programming and increase its computational efficiency, but also provide efficient ways to find multiple optimal solutions. The efficacy of the proposed approach is demonstrated using case studies from Escherichia coli and Saccharomyces cerevisiae. In case study 1, the proposed method identified three minimal reaction sets each containing 38 reactions in Escherichia coli central metabolic network with 77 reactions. Analysis of these three minimal reaction sets revealed that one of them is more suitable for developing minimal metabolism cell compared to other two due to practically achievable internal flux distribution. In case study 2, the proposed method identified 256 minimal reaction sets from the Saccharomyces cerevisiae genome scale metabolic network with 620 reactions. The proposed method required only 4.5 hours to identify all the 256 minimal reaction sets and has shown a significant reduction (approximately 80%) in the solution time when compared to the existing methods for finding minimal reaction set. Conclusions Identification of all minimal reactions sets in metabolic networks is essential since different minimal reaction sets have different properties that effect the bioprocess development. The proposed method correctly identified all minimal reaction sets in a both the case studies. The proposed method is computationally efficient compared to other methods for finding minimal reaction sets and useful to employ with genome-scale metabolic networks. PMID:24594118

Simpler is better: fewer nontarget insects trapped with a 4-component chemical lure versus a chemically more complex food-type bait for Drosophila suzukii

USDA-ARS?s Scientific Manuscript database

As baits, fermented food products are generally attractive to many types of insects, making it difficult to sort through nontarget insects to monitor a pest species of interest. We test the hypothesis that a chemically simpler and more defined attractant developed for a target insect is more specifi...

Organic Synthesis in a Spinning Tube-in-Tube (STT¢) Reactor

EPA Science Inventory

Continuous-flow reactors have been designed to minimize and potentially overcome the limitations of heat and mass transfer that are encountered in chemical reactors and further experienced upon scale up of a reaction. With process intensification, optimization of the reaction i...

Improving the performance of minimizers and winnowing schemes.

PubMed

Marçais, Guillaume; Pellow, David; Bork, Daniel; Orenstein, Yaron; Shamir, Ron; Kingsford, Carl

2017-07-15

The minimizers scheme is a method for selecting k -mers from sequences. It is used in many bioinformatics software tools to bin comparable sequences or to sample a sequence in a deterministic fashion at approximately regular intervals, in order to reduce memory consumption and processing time. Although very useful, the minimizers selection procedure has undesirable behaviors (e.g. too many k -mers are selected when processing certain sequences). Some of these problems were already known to the authors of the minimizers technique, and the natural lexicographic ordering of k -mers used by minimizers was recognized as their origin. Many software tools using minimizers employ ad hoc variations of the lexicographic order to alleviate those issues. We provide an in-depth analysis of the effect of k -mer ordering on the performance of the minimizers technique. By using small universal hitting sets (a recently defined concept), we show how to significantly improve the performance of minimizers and avoid some of its worse behaviors. Based on these results, we encourage bioinformatics software developers to use an ordering based on a universal hitting set or, if not possible, a randomized ordering, rather than the lexicographic order. This analysis also settles negatively a conjecture (by Schleimer et al. ) on the expected density of minimizers in a random sequence. The software used for this analysis is available on GitHub: https://github.com/gmarcais/minimizers.git . gmarcais@cs.cmu.edu or carlk@cs.cmu.edu. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

40 CFR 63.11582 - What are my compliance requirements?

Code of Federal Regulations, 2014 CFR

2014-07-01

... (CONTINUED) National Emission Standards for Hazardous Air Pollutants for Area Sources: Chemical Preparations... engineering calculations, then the calculations and supporting documentation must contain the items specified... amount of raw materials used in the manufacture of chemical preparations (as defined in § 63.11588) in...

40 CFR 63.11582 - What are my compliance requirements?

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) National Emission Standards for Hazardous Air Pollutants for Area Sources: Chemical Preparations... engineering calculations, then the calculations and supporting documentation must contain the items specified... amount of raw materials used in the manufacture of chemical preparations (as defined in § 63.11588) in...

40 CFR 63.11582 - What are my compliance requirements?

Code of Federal Regulations, 2013 CFR

2013-07-01

... (CONTINUED) National Emission Standards for Hazardous Air Pollutants for Area Sources: Chemical Preparations... engineering calculations, then the calculations and supporting documentation must contain the items specified... amount of raw materials used in the manufacture of chemical preparations (as defined in § 63.11588) in...

40 CFR 63.11582 - What are my compliance requirements?

Code of Federal Regulations, 2010 CFR

2010-07-01

... (CONTINUED) National Emission Standards for Hazardous Air Pollutants for Area Sources: Chemical Preparations... engineering calculations, then the calculations and supporting documentation must contain the items specified... amount of raw materials used in the manufacture of chemical preparations (as defined in § 63.11588) in...

40 CFR 63.11582 - What are my compliance requirements?

Code of Federal Regulations, 2012 CFR

2012-07-01

... (CONTINUED) National Emission Standards for Hazardous Air Pollutants for Area Sources: Chemical Preparations... engineering calculations, then the calculations and supporting documentation must contain the items specified... amount of raw materials used in the manufacture of chemical preparations (as defined in § 63.11588) in...

Space biosynthesis systems

NASA Technical Reports Server (NTRS)

Nyiri, L. K.; Toth, G. M.

1976-01-01

Model reactions based on chemical, enzymatic or cellular conversion of D glucose into d gluconic acid are designed to unequivocally define the advantages of microgravity on reaction mechanisms, mass-transfers and separation of organic chemicals and to serve as procedures to test the performance characteristics of space bioprocessing equipment.

Soil Genesis and Development, Lesson 2 - Processes of Weathering

USDA-ARS?s Scientific Manuscript database

Weathering processes — which include physical, chemical, and biological — contribute to the development of soil. The learning objectives of the lesson are: 1) Define and distinguish physical, chemical, and biological weathering processes; and 2) Describe how rock and mineral properties and environm...

Gas-phase chemical kinetics: Three is the magic number

NASA Astrophysics Data System (ADS)

Skodje, Rex T.

2017-11-01

Although predicted many years ago, chemically reactive termolecular reactions were thought to be unimportant in defining the behaviour of combustion systems. Now, calculations have shown that such reactions between radicals and long-lived bimolecular complexes can actually play an important role in hydrogen combustion.

Defining reactive sites on hydrated mineral surfaces: Rhombohedral carbonate minerals

NASA Astrophysics Data System (ADS)

Villegas-Jiménez, Adrián; Mucci, Alfonso; Pokrovsky, Oleg S.; Schott, Jacques

2009-08-01

Despite the success of surface complexation models (SCMs) to interpret the adsorptive properties of mineral surfaces, their construct is sometimes incompatible with fundamental chemical and/or physical constraints, and thus, casts doubts on the physical-chemical significance of the derived model parameters. In this paper, we address the definition of primary surface sites (i.e., adsorption units) at hydrated carbonate mineral surfaces and discuss its implications to the formulation and calibration of surface equilibria for these minerals. Given the abundance of experimental and theoretical information on the structural properties of the hydrated (10.4) cleavage calcite surface, this mineral was chosen for a detailed theoretical analysis of critical issues relevant to the definition of primary surface sites. Accordingly, a single, generic charge-neutral surface site ( tbnd CaCO 3·H 2O 0) is defined for this mineral whereupon mass-action expressions describing adsorption equilibria were formulated. The one-site scheme, analogous to previously postulated descriptions of metal oxide surfaces, allows for a simple, yet realistic, molecular representation of surface reactions and provides a generalized reference state suitable for the calculation of sorption equilibria for rhombohedral carbonate minerals via Law of Mass Action (LMA) and Gibbs Energy Minimization (GEM) approaches. The one-site scheme is extended to other rhombohedral carbonate minerals and tested against published experimental data for magnesite and dolomite in aqueous solutions. A simplified SCM based on this scheme can successfully reproduce surface charge, reasonably simulate the electrokinetic behavior of these minerals, and predict surface speciation agreeing with available spectroscopic data. According to this model, a truly amphoteric behavior is displayed by these surfaces across the pH scale but at circum-neutral pH (5.8-8.2) and relatively high ΣCO 2 (⩾1 mM), proton/bicarbonate co-adsorption becomes important and leads to the formation of a charge-neutral H 2CO 3-like surface species which may largely account for the surface charge-buffering behavior and the relatively wide range of pH values of isoelectric points (pH iep) reported in the literature for these minerals.

Surface-engineered substrates for improved human pluripotent stem cell culture under fully defined conditions.

PubMed

Saha, Krishanu; Mei, Ying; Reisterer, Colin M; Pyzocha, Neena Kenton; Yang, Jing; Muffat, Julien; Davies, Martyn C; Alexander, Morgan R; Langer, Robert; Anderson, Daniel G; Jaenisch, Rudolf

2011-11-15

The current gold standard for the culture of human pluripotent stem cells requires the use of a feeder layer of cells. Here, we develop a spatially defined culture system based on UV/ozone radiation modification of typical cell culture plastics to define a favorable surface environment for human pluripotent stem cell culture. Chemical and geometrical optimization of the surfaces enables control of early cell aggregation from fully dissociated cells, as predicted from a numerical model of cell migration, and results in significant increases in cell growth of undifferentiated cells. These chemically defined xeno-free substrates generate more than three times the number of cells than feeder-containing substrates per surface area. Further, reprogramming and typical gene-targeting protocols can be readily performed on these engineered surfaces. These substrates provide an attractive cell culture platform for the production of clinically relevant factor-free reprogrammed cells from patient tissue samples and facilitate the definition of standardized scale-up friendly methods for disease modeling and cell therapeutic applications.

Characterize dynamic dilemma zone and minimize its effect at signalized intersections : December 26, 2008.

DOT National Transportation Integrated Search

2008-12-26

Dilemma zone at signalized intersection has been recognized as a major potential causing rearend : crashes, and has been widely studied by researches since it was initially proposed as the : GHM model in 1960. However, concepts conventionally defined...

Method for Hot Real-Time Sampling of Gasification Products

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pomeroy, Marc D

The Thermochemical Process Development Unit (TCPDU) at the National Renewable Energy Laboratory (NREL) is a highly instrumented half-ton/day pilot scale plant capable of demonstrating industrially relevant thermochemical technologies from lignocellulosic biomass conversion, including gasification. Gasification creates primarily Syngas (a mixture of Hydrogen and Carbon Monoxide) that can be utilized with synthesis catalysts to form transportation fuels and other valuable chemicals. Biomass derived gasification products are a very complex mixture of chemical components that typically contain Sulfur and Nitrogen species that can act as catalysis poisons for tar reforming and synthesis catalysts. Real-time hot online sampling techniques, such as Molecular Beammore » Mass Spectrometry (MBMS), and Gas Chromatographs with Sulfur and Nitrogen specific detectors can provide real-time analysis providing operational indicators for performance. Sampling typically requires coated sampling lines to minimize trace sulfur interactions with steel surfaces. Other materials used inline have also shown conversion of sulfur species into new components and must be minimized. Sample line Residence time within the sampling lines must also be kept to a minimum to reduce further reaction chemistries. Solids from ash and char contribute to plugging and must be filtered at temperature. Experience at NREL has shown several key factors to consider when designing and installing an analytical sampling system for biomass gasification products. They include minimizing sampling distance, effective filtering as close to source as possible, proper line sizing, proper line materials or coatings, even heating of all components, minimizing pressure drops, and additional filtering or traps after pressure drops.« less

Fingerprinting of Materials: Technical Supplement

NASA Technical Reports Server (NTRS)

Workman, Gary L.

1992-01-01

This supplement to the Guidelines for Maintaining a Chemical Fingerprinting Program has been developed to assist NASA personnel, contractors, and sub-contractors in defining the technical aspects and basic concepts which can be used in chemical fingerprinting programs. This material is not meant to be totally inclusive to all chemical fingerprinting programs, but merely to present current concepts. Each program will be tailored to meet the needs of the individual organizations using chemical fingerprinting to improve their quality and reliability in the production of aerospace systems.

Refined docking as a valuable tool for lead optimization: application to histamine H3 receptor antagonists.

PubMed

Levoin, Nicolas; Calmels, Thierry; Poupardin-Olivier, Olivia; Labeeuw, Olivier; Danvy, Denis; Robert, Philippe; Berrebi-Bertrand, Isabelle; Ganellin, C Robin; Schunack, Walter; Stark, Holger; Capet, Marc

2008-10-01

Drug-discovery projects frequently employ structure-based information through protein modeling and ligand docking, and there is a plethora of reports relating successful use of them in virtual screening. Hit/lead optimization, which represents the next step and the longest for the medicinal chemist, is very rarely considered. This is not surprising because lead optimization is a much more complex task. Here, a homology model of the histamine H(3) receptor was built and tested for its ability to discriminate ligands above a defined threshold of affinity. In addition, drug safety is also evaluated during lead optimization, and "antitargets" are studied. So, we have used the same benchmarking procedure with the HERG channel and CYP2D6 enzyme, for which a minimal affinity is strongly desired. For targets and antitargets, we report here an accuracy as high as at least 70%, for ligands being classified above or below the chosen threshold. Such a good result is beyond what could have been predicted, especially, since our test conditions were particularly stringent. First, we measured the accuracy by means of AUC of ROC plots, i. e. considering both false positive and false negatives. Second, we used as datasets extensive chemical libraries (nearly a thousand ligands for H(3)). All molecules considered were true H(3) receptor ligands with moderate to high affinity (from microM to nM range). Third, the database is issued from concrete SAR (Bioprojet H(3) BF2.649 library) and is not simply constituted by few active ligands buried in a chemical catalogue.

Pharmacokinetic Profiling of Conjugated Therapeutic Oligonucleotides: A High-Throughput Method Based Upon Serial Blood Microsampling Coupled to Peptide Nucleic Acid Hybridization Assay.

PubMed

Godinho, Bruno M D C; Gilbert, James W; Haraszti, Reka A; Coles, Andrew H; Biscans, Annabelle; Roux, Loic; Nikan, Mehran; Echeverria, Dimas; Hassler, Matthew; Khvorova, Anastasia

2017-12-01

Therapeutic oligonucleotides, such as small interfering RNAs (siRNAs), hold great promise for the treatment of incurable genetically defined disorders by targeting cognate toxic gene products for degradation. To achieve meaningful tissue distribution and efficacy in vivo, siRNAs must be conjugated or formulated. Clear understanding of the pharmacokinetic (PK)/pharmacodynamic behavior of these compounds is necessary to optimize and characterize the performance of therapeutic oligonucleotides in vivo. In this study, we describe a simple and reproducible methodology for the evaluation of in vivo blood/plasma PK profiles and tissue distribution of oligonucleotides. The method is based on serial blood microsampling from the saphenous vein, coupled to peptide nucleic acid hybridization assay for quantification of guide strands. Performed with minimal number of animals, this method allowed unequivocal detection and sensitive quantification without the need for amplification, or further modification of the oligonucleotides. Using this methodology, we compared plasma clearances and tissue distribution profiles of two different hydrophobically modified siRNAs (hsiRNAs). Notably, cholesterol-hsiRNA presented slow plasma clearances and mainly accumulated in the liver, whereas, phosphocholine-docosahexaenoic acid-hsiRNA was rapidly cleared from the plasma and preferably accumulated in the kidney. These data suggest that the PK/biodistribution profiles of modified hsiRNAs are determined by the chemical nature of the conjugate. Importantly, the method described in this study constitutes a simple platform to conduct pilot assessments of the basic clearance and tissue distribution profiles, which can be broadly applied for evaluation of new chemical variants of siRNAs and micro-RNAs.

Characterization of Source Signatures of Fine Roadway Particles by Pyrolysis-GC-MS

NASA Astrophysics Data System (ADS)

van Bergen, S. K.; Holmén, B. A.

2001-12-01

Fine particulate matter, defined as particles with an aerodynamic diameter less than 2.5 μ m (PM2.5), is of growing concern due to its detrimental effects on human health and the environment. Roadway traffic generates a significant fraction of PM2.5 in urban areas. Since exposure to fine particles derived from mobile sources commonly occurs, understanding the physicochemical processes that contribute to the generation, transport and atmospheric reactivity of roadway PM is important. Factors that influence the properties of roadway PM include: the mass, number and size distribution of the particles as well as their chemical composition. These factors are partially determined by the sources of the roadway particles. The focus of this effort is to identify unique organic chemical profiles of known roadway sources of PM using a new rapid characterization technique. A pyrolysis GC-MS analytical method is being developed to uniquely characterize the sources of roadway PM2.5 such as brake dust, tire wear, and direct emissions from diesel and gasoline engines. The source profiles will be used in conjunction with measurements of the composition of ambient roadway PM to determine the importance of the various roadway sources. The advantages of this technique over conventional solvent extractions include: smaller (mg) sample mass requirements, short extraction times and minimal sample handing. Preliminary two-step pyrolysis results will be presented for PM samples from individual sources and an ambient roadway. Specific analytical issues that will be discussed include: modifications of commercial pyrolysis hardware to improve reproducibility; desorption versus pyrolysis; developing appropriate pyrolysis programs for heterogenous sample materials; and method detection limits.

Development of peptide and protein based radiopharmaceuticals.

PubMed

Wynendaele, Evelien; Bracke, Nathalie; Stalmans, Sofie; De Spiegeleer, Bart

2014-01-01

Radiolabelled peptides and proteins have recently gained great interest as theranostics, due to their numerous and considerable advantages over small (organic) molecules. Developmental procedures of these radiolabelled biomolecules start with the radiolabelling process, greatly defined by the amino acid composition of the molecule and the radionuclide used. Depending on the radionuclide selection, radiolabelling starting materials are whether or not essential for efficient radiolabelling, resulting in direct or indirect radioiodination, radiometal-chelate coupling, indirect radiofluorination or (3)H/(14)C-labelling. Before preclinical investigations are performed, quality control analyses of the synthesized radiopharmaceutical are recommended to eliminate false positive or negative functionality results, e.g. changed receptor binding properties due to (radiolabelled) impurities. Therefore, radionuclidic, radiochemical and chemical purity are investigated, next to the general peptide attributes as described in the European and the United States Pharmacopeia. Moreover, in vitro and in vivo stability characteristics of the peptides and proteins also need to be explored, seen their strong sensitivity to proteinases and peptidases, together with radiolysis and trans-chelation phenomena of the radiopharmaceuticals. In vitro biomedical characterization of the radiolabelled peptides and proteins is performed by saturation, kinetic and competition binding assays, analyzing KD, Bmax, kon, koff and internalization properties, taking into account the chemical and metabolic stability and adsorption events inherent to peptides and proteins. In vivo biodistribution can be adapted by linker, chelate or radionuclide modifications, minimizing normal tissue (e.g. kidney and liver) radiation, and resulting in favorable dosimetry analyses. Finally, clinical trials are initiated, eventually leading to the marketing of radiolabelled peptides and proteins for PET/SPECT-imaging and therapy of different clinical diseases.

Probing protein surface with a solvent mimetic carbene coupled to detection by mass spectrometry.

PubMed

Gómez, Gabriela E; Mundo, Mariana R; Craig, Patricio O; Delfino, José M

2012-01-01

Much knowledge into protein folding, ligand binding, and complex formation can be derived from the examination of the nature and size of the accessible surface area (SASA) of the polypeptide chain, a key parameter in protein science not directly measurable in an experimental fashion. To this end, an ideal chemical approach should aim at exerting solvent mimicry and achieving minimal selectivity to probe the protein surface regardless of its chemical nature. The choice of the photoreagent diazirine to fulfill these goals arises from its size comparable to water and from being a convenient source of the extremely reactive methylene carbene (:CH(2)). The ensuing methylation depends primarily on the solvent accessibility of the polypeptide chain, turning it into a valuable signal to address experimentally the measurement of SASA in proteins. The superb sensitivity and high resolution of modern mass spectrometry techniques allows us to derive a quantitative signal proportional to the extent of modification (EM) of the sample. Thus, diazirine labeling coupled to electrospray mass spectrometry (ESI-MS) detection can shed light on conformational features of the native as well as non-native states, not easily addressable by other methods. Enzymatic fragmentation of the polypeptide chain at the level of small peptides allows us to locate the covalent tag along the amino acid sequence, therefore enabling the construction of a map of solvent accessibility. Moreover, by subsequent MS/MS analysis of peptides, we demonstrate here the feasibility of attaining amino acid resolution in defining the target sites. © American Society for Mass Spectrometry, 2011

Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches.

PubMed

de Morais E Silva, Luana; Alves, Mateus Feitosa; Scotti, Luciana; Lopes, Wilton Silva; Scotti, Marcus Tullius

2018-05-30

Persistent organic products are compounds used for various purposes, such as personal care products, surfactants, colorants, industrial additives, food, pesticides and pharmaceuticals. These substances are constantly introduced into the environment and many of these pollutants are difficult to degrade. Toxic compounds classified as MoA 1 (Mode of Action 1) are low toxicity compounds that comprise nonreactive chemicals. In silico methods such as Quantitative Structure-Activity Relationships (QSARs) have been used to develop important models for prediction in several areas of science, as well as aquatic toxicity studies. The aim of the present study was to build a QSAR model-based set of theoretical Volsurf molecular descriptors using the fish acute toxicity values of compounds defined as MoA 1 to identify the molecular properties related to this mechanism. The selected Partial Least Squares (PLS) results based on the values of cross-validation coefficients of determination (Q cv 2 ) show the following values: Q cv 2 = 0.793, coefficient of determination (R 2 ) = 0.823, explained variance in external prediction (Q ext 2 ) = 0.87. From the selected descriptors, not only the hydrophobicity is related to the toxicity as already mentioned in previously published studies but other physicochemical properties combined contribute to the activity of these compounds. The symmetric distribution of the hydrophobic moieties in the structure of the compounds as well as the shape, as branched chains, are important features that are related to the toxicity. This information from the model can be useful in predicting so as to minimize the toxicity of organic compounds. Copyright © 2018. Published by Elsevier Inc.

Optimal Design for the Precise Estimation of an Interaction Threshold: The Impact of Exposure to a Mixture of 18 Polyhalogenated Aromatic Hydrocarbons

PubMed Central

Yeatts, Sharon D.; Gennings, Chris; Crofton, Kevin M.

2014-01-01

Traditional additivity models provide little flexibility in modeling the dose–response relationships of the single agents in a mixture. While the flexible single chemical required (FSCR) methods allow greater flexibility, its implicit nature is an obstacle in the formation of the parameter covariance matrix, which forms the basis for many statistical optimality design criteria. The goal of this effort is to develop a method for constructing the parameter covariance matrix for the FSCR models, so that (local) alphabetic optimality criteria can be applied. Data from Crofton et al. are provided as motivation; in an experiment designed to determine the effect of 18 polyhalogenated aromatic hydrocarbons on serum total thyroxine (T4), the interaction among the chemicals was statistically significant. Gennings et al. fit the FSCR interaction threshold model to the data. The resulting estimate of the interaction threshold was positive and within the observed dose region, providing evidence of a dose-dependent interaction. However, the corresponding likelihood-ratio-based confidence interval was wide and included zero. In order to more precisely estimate the location of the interaction threshold, supplemental data are required. Using the available data as the first stage, the Ds-optimal second-stage design criterion was applied to minimize the variance of the hypothesized interaction threshold. Practical concerns associated with the resulting design are discussed and addressed using the penalized optimality criterion. Results demonstrate that the penalized Ds-optimal second-stage design can be used to more precisely define the interaction threshold while maintaining the characteristics deemed important in practice. PMID:22640366

Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis

PubMed Central

Tonge, Peter J.; Xie, Lei; Bourne, Philip E.

2009-01-01

The rise of multi-drug resistant (MDR) and extensively drug resistant (XDR) tuberculosis around the world, including in industrialized nations, poses a great threat to human health and defines a need to develop new, effective and inexpensive anti-tubercular agents. Previously we developed a chemical systems biology approach to identify off-targets of major pharmaceuticals on a proteome-wide scale. In this paper we further demonstrate the value of this approach through the discovery that existing commercially available drugs, prescribed for the treatment of Parkinson's disease, have the potential to treat MDR and XDR tuberculosis. These drugs, entacapone and tolcapone, are predicted to bind to the enzyme InhA and directly inhibit substrate binding. The prediction is validated by in vitro and InhA kinetic assays using tablets of Comtan, whose active component is entacapone. The minimal inhibition concentration (MIC99) of entacapone for Mycobacterium tuberculosis (M.tuberculosis) is approximately 260.0 µM, well below the toxicity concentration determined by an in vitro cytotoxicity model using a human neuroblastoma cell line. Moreover, kinetic assays indicate that Comtan inhibits InhA activity by 47.0% at an entacapone concentration of approximately 80 µM. Thus the active component in Comtan represents a promising lead compound for developing a new class of anti-tubercular therapeutics with excellent safety profiles. More generally, the protocol described in this paper can be included in a drug discovery pipeline in an effort to discover novel drug leads with desired safety profiles, and therefore accelerate the development of new drugs. PMID:19578428

Animal Health and Welfare Issues Facing Organic Production Systems

PubMed Central

Sutherland, Mhairi A.; Webster, Jim; Sutherland, Ian

2013-01-01

Simple Summary The demand for organically grown, animal derived produce is increasing due to a growing desire for consumer products that have minimal chemical inputs and high animal welfare standards. Evaluation of the scientific literature suggests that a major challenge facing organic animal production systems is the management and treatment of health-related issues. However, implementation of effective management practices can help organic animal producers achieve and maintain high standards of health and welfare, which is necessary to assure consumers that organic animal-based food and fibre has not only been produced with minimal or no chemical input, but under high standards of animal welfare. Abstract The demand for organically-grown produce is increasing worldwide, with one of the drivers being an expectation among consumers that animals have been farmed to a high standard of animal welfare. This review evaluates whether this expectation is in fact being met, by describing the current level of science-based knowledge of animal health and welfare in organic systems. The primary welfare risk in organic production systems appears to be related to animal health. Organic farms use a combination of management practices, alternative and complementary remedies and convenional medicines to manage the health of their animals and in many cases these are at least as effective as management practices employed by non-organic producers. However, in contrast to non-organic systems, there is still a lack of scientifically evaluated, organically acceptable therapeutic treatments that organic animal producers can use when current management practices are not sufficient to maintain the health of their animals. The development of such treatments are necessary to assure consumers that organic animal-based food and fibre has not only been produced with minimal or no chemical input, but under high standards of animal welfare. PMID:26479750

Action of essential oils from Brazilian native and exotic medicinal species on oral biofilms.

PubMed

Bersan, Salete M F; Galvão, Livia C C; Goes, Vivian F F; Sartoratto, Adilson; Figueira, Glyn M; Rehder, Vera L G; Alencar, Severino M; Duarte, Renata M T; Rosalen, Pedro L; Duarte, Marta C T

2014-11-18

Essential oils (EO) obtained from twenty medicinal and aromatic plants were evaluated for their antimicrobial activity against the oral pathogens Candida albicans, Fusobacterium nucleatum, Porphyromonas gingivalis, Streptococcus sanguis and Streptococcus mitis. The antimicrobial activity of the EO was evaluates by microdilution method determining Minimal Inhibitory Concentration. Chemical analysis of the oils compounds was performed by Gas chromatography-mass spectrometry (CG-MS). The most active EO were also investigated as to their actions on the biolfilm formation. The most of the essential oils (EO) presented moderate to strong antimicrobial activity against the oral pathogens (MIC--Minimal Inhibitory Concentrations values between 0.007 and 1.00 mg/mL). The essential oil from Coriandrum sativum inhibited all oral species with MIC values from 0.007 to 0.250 mg/mL, and MBC/MFC (Minimal Bactericidal/Fungicidal Concentrations) from 0.015 to 0.500 mg/mL. On the other hand the essential oil of C. articulatus inhibited 63.96% of S. sanguis biofilm formation. Through Scanning Eletronic Microscopy (SEM) images no changes were observed in cell morphology, despite a decrease in biofilm formation and changes on biofilm structure. Chemical analysis by Gas Chromatography-Mass Spectrometry (GC-MS) of the C. sativum essential oil revealed major compounds derivatives from alcohols and aldehydes, while Cyperus articulatus and Aloysia gratissima (EOs) presented mono and sesquiterpenes. In conclusion, the crude oil from C. articulatus exhibited the best results of antimicrobial activity e ability to control biofilm formation. The chemical analysis showed the presence of terpenes and monoterpenes such as a-pinene, a-bulnesene and copaene. The reduction of biofilms formation was confirmed from SEM images. The results of this research shows a great potential from the plants studied as new antimicrobial sources.

Characterization of the Raf kinase inhibitory protein (RKIP) binding pocket: NMR-based screening identifies small-molecule ligands.

PubMed

Shemon, Anne N; Heil, Gary L; Granovsky, Alexey E; Clark, Mathew M; McElheny, Dan; Chimon, Alexander; Rosner, Marsha R; Koide, Shohei

2010-05-05

Raf kinase inhibitory protein (RKIP), also known as phoshaptidylethanolamine binding protein (PEBP), has been shown to inhibit Raf and thereby negatively regulate growth factor signaling by the Raf/MAP kinase pathway. RKIP has also been shown to suppress metastasis. We have previously demonstrated that RKIP/Raf interaction is regulated by two mechanisms: phosphorylation of RKIP at Ser-153, and occupation of RKIP's conserved ligand binding domain with a phospholipid (2-dihexanoyl-sn-glycero-3-phosphoethanolamine; DHPE). In addition to phospholipids, other ligands have been reported to bind this domain; however their binding properties remain uncharacterized. In this study, we used high-resolution heteronuclear NMR spectroscopy to screen a chemical library and assay a number of potential RKIP ligands for binding to the protein. Surprisingly, many compounds previously postulated as RKIP ligands showed no detectable binding in near-physiological solution conditions even at millimolar concentrations. In contrast, we found three novel ligands for RKIP that specifically bind to the RKIP pocket. Interestingly, unlike the phospholipid, DHPE, these newly identified ligands did not affect RKIP binding to Raf-1 or RKIP phosphorylation. One out of the three ligands displayed off target biological effects, impairing EGF-induced MAPK and metabolic activity. This work defines the binding properties of RKIP ligands under near physiological conditions, establishing RKIP's affinity for hydrophobic ligands and the importance of bulky aliphatic chains for inhibiting its function. The common structural elements of these compounds defines a minimal requirement for RKIP binding and thus they can be used as lead compounds for future design of RKIP ligands with therapeutic potential.