Science.gov

Sample records for agent model compounds

  1. Natural compounds as anticancer agents: Experimental evidence

    PubMed Central

    Wang, Jiao; Jiang, Yang-Fu

    2012-01-01

    Cancer prevention research has drawn much attention worldwide. It is believed that some types of cancer can be prevented by following a healthy life style. Cancer chemoprevention by either natural or synthetic agents is a promising route towards lowering cancer incidence. In recent years, the concept of cancer chemoprevention has evolved greatly. Experimental studies in animal models demonstrate that the reversal or suppression of premalignant lesions by chemopreventive agents is achievable. Natural occurring agents such as dietary phytochemicals, tea polyphenols and resveratrol show chemopreventive activity in animal models. Moreover, clinical trials for testing the safety and efficacy of a variety of natural agents in preventing or treating human malignancy have been ongoing. Here, we summarize experimental data on the chemopreventive or tumor suppressive effects of several natural compounds including curcumin, (-)-epigallocatechin-3-gallate, resveratrol, indole-3-carbinol, and vitamin D. PMID:24520533

  2. Evaluation of triacontanol-containing compounds as anti-inflammatory agents using guinea pig models.

    PubMed

    McBride, P T; Clark, L; Krueger, G G

    1987-10-01

    A mixture of the aliphatic alcohol, triacontanol, and other chemically associated naturally occurring alcohols was applied to the denuded dorsal cutaneous surface of guinea pigs to evaluate anti-inflammatory activity. In the setting of a chemical irritation with 2% croton oil and in an allergic dermatitis created with dinitrochlorobenzene sensitization and challenge, the triacontanol-containing preparation was significantly more effective than vehicle alone (DHL skin cream) but not as effective as 0.05% Diprolene ointment. Lymphocyte stimulation was studied by tritiated thymidine uptake and morphologic examination for blast transformation. When triacontanol-containing compounds were solubilized in aqueous media, effects on lymphocytes were insignificant. When solubilized in ethanol, there was a marked effect on thymidine uptake but not on blast transformation when compared to parallel controls.

  3. [Natural purine compounds as radioprotective agents].

    PubMed

    Popova, N R; Gudkov, S V; Bruskov, V I

    2014-01-01

    Purine compounds xanthosine, caffeine, inosine-5'-monophosphate and guanosine-5'-monophosphate in the concentration range of 0.02-1 mmol/L exhibit antioxidant properties in vitro, significantly reducing the formation of hydrogen peroxide and hydroxyl radicals induced by X-rays in aqueous solutions and preventing the formation of 8-oxoguanine in DNA solutions. These compounds neutralize the long-lived protein radicals in vitro induced by radiation. In vivo they exhibit pronounced radiotherapeutic properties, increasing the survival rate of mice up to 50% by intraperitoneal injection (45 mg/kg) after the exposure to a lethal dose of 7 Gy. The tested compounds stimulate hemopoiesis, increasing the number of white blood cells and platelets in the peripheral blood of animals in postradiation period, as well as radiation recovery of DNA damage when administered both before and after irradiation. These purine compounds can be considered as potentially promising preventive and therapeutic agents to reduce the risk of the pathological effects of ionizing radiation on the body of mammals. PMID:25764844

  4. XAFS Model Compound Library

    DOE Data Explorer

    Newville, Matthew

    The XAFS Model Compound Library contains XAFS data on model compounds. The term "model" compounds refers to compounds of homogeneous and well-known crystallographic or molecular structure. Each data file in this library has an associated atoms.inp file that can be converted to a feff.inp file using the program ATOMS. (See the related Searchable Atoms.inp Archive at http://cars9.uchicago.edu/~newville/adb/) This Library exists because XAFS data on model compounds is useful for several reasons, including comparing to unknown data for "fingerprinting" and testing calculations and analysis methods. The collection here is currently limited, but is growing. The focus to date has been on inorganic compounds and minerals of interest to the geochemical community. [Copied, with editing, from http://cars9.uchicago.edu/~newville/ModelLib/

  5. Natural Compounds as Therapeutic Agents in the Treatment Cystic Fibrosis

    PubMed Central

    Dey, Isha; Shah, Kalpit; Bradbury, Neil A

    2016-01-01

    The recent FDA approval of two drugs to treat the basic defect in cystic fibrosis has given hope to patients and their families battling this devastating disease. Over many years, with heavy financial investment from Vertex Pharmaceuticals and the Cystic Fibrosis Foundation, pre-clinical evaluation of thousands of synthetic drugs resulted in the production of Kalydeco and Orkambi. Yet, despite the success of this endeavor, many other compounds have been proposed as therapeutic agents in the treatment of CF. Of note, several of these compounds are naturally occurring, and are present in spices from the grocery store and over the counter preparations in health food stores. In this short review, we look at three such compounds, genistein, curcumin, and resveratrol, and evaluate the scientific support for their use as therapeutic agents in the treatment of patients with CF. PMID:27081574

  6. Essential oil compounds as stress reducing agents in rats.

    PubMed

    Kaewwongse, M; Sanesuwan, K; Pupa, P; Bullangpoti, V

    2013-01-01

    Essential oil compounds were studied to demonstrate their potential as stress reducing agents against rats. Rats were intraperitoneal administered with Linalool, Cineole and Thymol, respectively. Anxiety-related behaviors were determined by open field test and elevated plus maze test. Thymol reduced anxiety-related behavior of the animals. Linalool had no effect in both sexes of rats in the open field test. Thus, the results suggested that Thymol and Linalool are safe to control pets without harming non-target mammals PMID:25145237

  7. Cyclodextrins as encapsulation agents for plant bioactive compounds.

    PubMed

    Pinho, Eva; Grootveld, Martin; Soares, Graça; Henriques, Mariana

    2014-01-30

    Plants possess a wide range of molecules capable of improve healing: fibre, vitamins, phytosterols, and further sulphur-containing compounds, carotenoids, organic acid anions and polyphenolics. However, they require an adequate level of protection from the environmental conditions to prevent losing their structural integrity and bioactivity. Cyclodextrins are cyclic oligosaccharides arising from the degradation of starch, which can be a viable option as encapsulation technique. Cyclodextrins are inexpensive, friendly to humans, and also capable of improving the biological, chemical and physical properties of bioactive molecules. Therefore, the aim of this review is to highlight the use of cyclodextrins as encapsulating agents for bioactive plant molecules in the pharmaceutical field.

  8. Polyimidazopyrrolone model compounds.

    NASA Technical Reports Server (NTRS)

    Young, P. R.

    1972-01-01

    The model reactions between phthalic anhydride and o-phenylenediamine were studied under conditions analogous to the polymerization and post-cyclization of dianhydrides with bis(o-diamines) to form polyimidazopyrrolones (Pyrrones). The route from the initial amide-acid-amine to the tetracyclic Pyrrone model when the reactions are conducted in aprotic solvents is highly competitive between isolatable benzimidazole-acid and imide-amine intermediates. Solid-state thermal conversion of the amide-acid-amine affords a unique dimeric species containing amide, imide, and benzimidazole functions. It was confirmed that melt techniques lead to disproportionation products. The application of these findings to related polymer synthesis is discussed.

  9. Polyimidazopyrrolone model compounds.

    NASA Technical Reports Server (NTRS)

    Young, P. R.

    1972-01-01

    Study of model reactions between phthalic anhydride and o-phenylenediamine under conditions analogous to the polymerization and post cyclization of dianhydrides with bis(o-diamines) to form polyimidazopyrrolones (Pyrrones). Solid-state thermal conversion of the amide-acid-amine affords a unique dimeric species containing amide, imide, and benzimidazole functions. It was confirmed that melt techniques lead to disproportionation products. The application of these findings to related polymer syntheses is discussed.

  10. Quantitative risk modelling for new pharmaceutical compounds.

    PubMed

    Tang, Zhengru; Taylor, Mark J; Lisboa, Paulo; Dyas, Mark

    2005-11-15

    The process of discovering and developing new drugs is long, costly and risk-laden. Faced with a wealth of newly discovered compounds, industrial scientists need to target resources carefully to discern the key attributes of a drug candidate and to make informed decisions. Here, we describe a quantitative approach to modelling the risk associated with drug development as a tool for scenario analysis concerning the probability of success of a compound as a potential pharmaceutical agent. We bring together the three strands of manufacture, clinical effectiveness and financial returns. This approach involves the application of a Bayesian Network. A simulation model is demonstrated with an implementation in MS Excel using the modelling engine Crystal Ball. PMID:16257374

  11. Agent-based modeling of complex infrastructures

    SciTech Connect

    North, M. J.

    2001-06-01

    Complex Adaptive Systems (CAS) can be applied to investigate complex infrastructures and infrastructure interdependencies. The CAS model agents within the Spot Market Agent Research Tool (SMART) and Flexible Agent Simulation Toolkit (FAST) allow investigation of the electric power infrastructure, the natural gas infrastructure and their interdependencies.

  12. Model Based Testing for Agent Systems

    NASA Astrophysics Data System (ADS)

    Zhang, Zhiyong; Thangarajah, John; Padgham, Lin

    Although agent technology is gaining world wide popularity, a hindrance to its uptake is the lack of proper testing mechanisms for agent based systems. While many traditional software testing methods can be generalized to agent systems, there are many aspects that are different and which require an understanding of the underlying agent paradigm. In this paper we present certain aspects of a testing framework that we have developed for agent based systems. The testing framework is a model based approach using the design models of the Prometheus agent development methodology. In this paper we focus on model based unit testing and identify the appropriate units, present mechanisms for generating suitable test cases and for determining the order in which the units are to be tested, present a brief overview of the unit testing process and an example. Although we use the design artefacts from Prometheus the approach is suitable for any plan and event based agent system.

  13. Boron compounds as anion binding agents for nonaqueous battery electrolytes

    DOEpatents

    Lee, Hung Sui; Yang, Xia-Oing; McBreen, James; Xiang, Caili

    2000-02-08

    Novel fluorinated boron-based compounds which act as anion receptors in non-aqueous battery electrolytes are provided. When added to non-aqueous battery electrolytes, the fluorinated boron-based compounds of the invention enhance ionic conductivity and cation transference number of non-aqueous electrolytes. The fluorinated boron-based anion receptors include borane and borate compounds bearing different fluorinated alkyl and aryl groups.

  14. Statistical Modelling of Compound Floods

    NASA Astrophysics Data System (ADS)

    Bevacqua, Emanuele; Maraun, Douglas; Vrac, Mathieu; Widmann, Martin; Manning, Colin

    2016-04-01

    In the recent special report of the Intergovernmental Panel on Climate Change (IPCC) on extreme events it has been highlighted that an important class of extreme events has received little attention so far: so-called compound events (CEs) (Seneviratne et al., 2012). Compound events (CEs) are multivariate extreme events in which the individual contributing events might not be extreme themselves, but their joint occurrence causes an extreme impact. Following Leonard et al., 2013, we define events as CEs only when the contributing events are statistically dependent. For many events analysed so far, the contributing events have not been statistically dependent (e.g. the floods in Rotterdam, Van den Brink et al., 2005). Two typical examples of CEs are severe drought in conjunction with a heatwave, and storm surges coinciding with heavy rain that cause the so-called Compound Floods in the lower section of a river. We develop a multivariate statistical model to represent and analyse the physical mechanisms driving CEs, and to quantify the risk associated with these events. The model is based on pair-copula construction theory, which has the advantage of building joint probability distributions modeling the marginal distributions separately from the dependence structure among variables. This allows to analyse the individual contributing variables underlying the CE separately to their dependence structure. Here is presented an application of the statistical model for Compound Floods, based on a conceptual case study. For these particular events it is not trivial to find satisfying data. Usually, water level stations are not present in the area of the river where both the influence of the sea and river are seen. The main reason being that this critical area is small and stakeholders have little interest in measuring both effect from the sea and from the river. For these reasons we have developed a conceptual case study which allows us to vary the system's physical parameters

  15. CO-releasing Metal Carbonyl Compounds as Antimicrobial Agents in the Post-antibiotic Era*

    PubMed Central

    Wareham, Lauren K.; Poole, Robert K.; Tinajero-Trejo, Mariana

    2015-01-01

    The possibility of a “post-antibiotic era” in the 21st century, in which common infections may kill, has prompted research into radically new antimicrobials. CO-releasing molecules (CORMs), mostly metal carbonyl compounds, originally developed for therapeutic CO delivery in animals, are potent antimicrobial agents. Certain CORMs inhibit growth and respiration, reduce viability, and release CO to intracellular hemes, as predicted, but their actions are more complex, as revealed by transcriptomic datasets and modeling. Progress is hindered by difficulties in detecting CO release intracellularly, limited understanding of the biological chemistry of CO reactions with non-heme targets, and the cytotoxicity of some CORMs to mammalian cells. PMID:26055702

  16. An agent based model of genotype editing

    SciTech Connect

    Rocha, L. M.; Huang, C. F.

    2004-01-01

    This paper presents our investigation on an agent-based model of Genotype Editing. This model is based on several characteristics that are gleaned from the RNA editing system as observed in several organisms. The incorporation of editing mechanisms in an evolutionary agent-based model provides a means for evolving agents with heterogenous post-transcriptional processes. The study of this agent-based genotype-editing model has shed some light into the evolutionary implications of RNA editing as well as established an advantageous evolutionary computation algorithm for machine learning. We expect that our proposed model may both facilitate determining the evolutionary role of RNA editing in biology, and advance the current state of research in agent-based optimization.

  17. Bisamide bisthiol compounds useful for making technetium radiodiagnostic renal agents

    DOEpatents

    Davison, Alan; Brenner, David; Lister-James, John; Jones, Alun G.

    1987-06-16

    A radiodiagnostic bisamido-bisthio ligand useful for producing Tc-labelled radiodiagnostic renal agents is described. The ligand forms a complex with the radionuclide .sup.99m Tc suitable for administration as a radiopharmaceutical to obtain images of the kidney for diagnosis of kidney disfunction.

  18. Efficacy of some natural compounds as antifungal agents

    PubMed Central

    Vengurlekar, Sudha; Sharma, Rajesh; Trivedi, Piyush

    2012-01-01

    Natural sources have been important for the development of new active molecules for many years. Various small molecules with unique chemical skeleton and potent bioactivities were discovered through various sources like plants, marine products, and microorganisms, etc., which are considered as very important part of the nature. A number of potent antifungals have been originated from various natural sources. This account describes structure and activities of selected agents isolated from various natural sources. PMID:23055634

  19. Scoping Planning Agents With Shared Models

    NASA Technical Reports Server (NTRS)

    Bedrax-Weiss, Tania; Frank, Jeremy D.; Jonsson, Ari K.; McGann, Conor

    2003-01-01

    In this paper we provide a formal framework to define the scope of planning agents based on a single declarative model. Having multiple agents sharing a single model provides numerous advantages that lead to reduced development costs and increase reliability of the system. We formally define planning in terms of extensions of an initial partial plan, and a set of flaws that make the plan unacceptable. A Flaw Filter (FF) allows us to identify those flaws relevant to an agent. Flaw filters motivate the Plan Identification Function (PIF), which specifies when an agent is is ready hand control to another agent for further work. PIFs define a set of plan extensions that can be generated from a model and a plan request. FFs and PIFs can be used to define the scope of agents without changing the model. We describe an implementation of PIFsand FFswithin the context of EUROPA, a constraint-based planning architecture, and show how it can be used to easily design many different agents.

  20. Persistent agents in Axelrod's social dynamics model

    NASA Astrophysics Data System (ADS)

    Reia, Sandro M.; Neves, Ubiraci P. C.

    2016-01-01

    Axelrod's model of social dynamics has been studied under the effect of external media. Here we study the formation of cultural domains in the model by introducing persistent agents. These are agents whose cultural traits are not allowed to change but may be spread through local neighborhood. In the absence of persistent agents, the system is known to present a transition from a monocultural to a multicultural regime at some critical Q (number of traits). Our results reveal a dependence of critical Q on the occupation probability p of persistent agents and we obtain the phase diagram of the model in the (p,Q) -plane. The critical locus is explained by the competition of two opposite forces named here barrier and bonding effects. Such forces are verified to be caused by non-persistent agents which adhere (adherent agents) to the set of traits of persistent ones. The adherence (concentration of adherent agents) as a function of p is found to decay for constant Q. Furthermore, adherence as a function of Q is found to decay as a power law with constant p.

  1. (-)-Arctigenin as a lead compound for anticancer agent.

    PubMed

    Chen, Gui-Rong; Li, Hong-Fu; Dou, De-Qiang; Xu, Yu-Bin; Jiang, Hong-Shuai; Li, Fu-Rui; Kang, Ting-Guo

    2013-01-01

    (-)-Arctigenin, an important active constituent of the traditional Chinese herb Fructus Arctii, was found to exhibit various bioactivities, so it can be used as a good lead compound for further structure modification in order to find a safer and more potent medicine. (-)-Arctigenin derivatives 1-5 of (-)-arctingen were obtained by modifying with ammonolysis at the lactone ring and sulphonylation at C (6') and C (6″) and O-demethylation at CH3O-C (3'), CH3O-C (3″) and CH3O-C (4″), and their anticancer bioactivities were examined.

  2. (-)-Arctigenin as a lead compound for anticancer agent.

    PubMed

    Chen, Gui-Rong; Li, Hong-Fu; Dou, De-Qiang; Xu, Yu-Bin; Jiang, Hong-Shuai; Li, Fu-Rui; Kang, Ting-Guo

    2013-01-01

    (-)-Arctigenin, an important active constituent of the traditional Chinese herb Fructus Arctii, was found to exhibit various bioactivities, so it can be used as a good lead compound for further structure modification in order to find a safer and more potent medicine. (-)-Arctigenin derivatives 1-5 of (-)-arctingen were obtained by modifying with ammonolysis at the lactone ring and sulphonylation at C (6') and C (6″) and O-demethylation at CH3O-C (3'), CH3O-C (3″) and CH3O-C (4″), and their anticancer bioactivities were examined. PMID:23962054

  3. Multiscale agent-based consumer market modeling.

    SciTech Connect

    North, M. J.; Macal, C. M.; St. Aubin, J.; Thimmapuram, P.; Bragen, M.; Hahn, J.; Karr, J.; Brigham, N.; Lacy, M. E.; Hampton, D.; Decision and Information Sciences; Procter & Gamble Co.

    2010-05-01

    Consumer markets have been studied in great depth, and many techniques have been used to represent them. These have included regression-based models, logit models, and theoretical market-level models, such as the NBD-Dirichlet approach. Although many important contributions and insights have resulted from studies that relied on these models, there is still a need for a model that could more holistically represent the interdependencies of the decisions made by consumers, retailers, and manufacturers. When the need is for a model that could be used repeatedly over time to support decisions in an industrial setting, it is particularly critical. Although some existing methods can, in principle, represent such complex interdependencies, their capabilities might be outstripped if they had to be used for industrial applications, because of the details this type of modeling requires. However, a complementary method - agent-based modeling - shows promise for addressing these issues. Agent-based models use business-driven rules for individuals (e.g., individual consumer rules for buying items, individual retailer rules for stocking items, or individual firm rules for advertizing items) to determine holistic, system-level outcomes (e.g., to determine if brand X's market share is increasing). We applied agent-based modeling to develop a multi-scale consumer market model. We then conducted calibration, verification, and validation tests of this model. The model was successfully applied by Procter & Gamble to several challenging business problems. In these situations, it directly influenced managerial decision making and produced substantial cost savings.

  4. Use of model compounds in coal chemistry

    SciTech Connect

    Collins, C J

    1980-01-01

    The use of model compounds in coal chemistry has been summarized. Several examples from the literature, and also from work at Oak Ridge National Laboratory have been used to illustrate the main principles involved. The current controversy on the subject of model compounds is believed to stem from a semantic misunderstanding owing to different definitions of what a model compound is. The definition of a model compound from the organic chemist's point of view is that it is a substance which may possess at least one property or structural feature suspected of being present in the sample investigated. The sample may be coal itself, a maceral, a coal-derived material or a hydrogen-donor solvent. It is stressed that a recognition of the structure-reactivity relationship in organic compounds is necessary to avoid false conclusions.

  5. Agents: An approach for dynamic process modelling

    NASA Astrophysics Data System (ADS)

    Grohmann, Axel; Kopetzky, Roland; Lurk, Alexander

    1999-03-01

    With the growing amount of distributed and heterogeneous information and services, conventional information systems have come to their limits. This gave rise to the development of a Multi-Agent System (the "Logical Client") which can be used in complex information systems as well as in other advanced software systems. Computer agents are proactive, reactive and social. They form a community of independent software components that can communicate and co-operate in order to accomplish complex tasks. Thus the agent-oriented paradigm provides a new and powerful approach to programming distributed systems. The communication framework developed is based on standards like CORBA, KQML and KIF. It provides an embedded rule based system to find adequate reactions to incoming messages. The macro-architecture of the Logical Client consists of independent agents and uses artificial intelligence to cope with complex patterns of communication and actions. A set of system agents is also provided, including the Strategy Service as a core component for modelling processes at runtime, the Computer Supported Cooperative Work (CSCW) Component for supporting remote co-operation between human users and the Repository for managing and hiding the file based data flow in heterogeneous networks. This architecture seems to be capable of managing complexity in information systems. It is also being implemented in a complex simulation system that monitors and simulates the environmental radioactivity in the country Baden-Württemberg.

  6. Computed structures of polyimides model compounds

    NASA Technical Reports Server (NTRS)

    Tai, H.; Phillips, D. H.

    1990-01-01

    Using a semi-empirical approach, a computer study was made of 8 model compounds of polyimides. The compounds represent subunits from which NASA Langley Research Center has successfully synthesized polymers for aerospace high performance material application, including one of the most promising, LARC-TPI polymer. Three-dimensional graphic display as well as important molecular structure data pertaining to these 8 compounds are obtained.

  7. Endogenizing geopolitical boundaries with agent-based modeling

    PubMed Central

    Cederman, Lars-Erik

    2002-01-01

    Agent-based modeling promises to overcome the reification of actors. Whereas this common, but limiting, assumption makes a lot of sense during periods characterized by stable actor boundaries, other historical junctures, such as the end of the Cold War, exhibit far-reaching and swift transformations of actors' spatial and organizational existence. Moreover, because actors cannot be assumed to remain constant in the long run, analysis of macrohistorical processes virtually always requires “sociational” endogenization. This paper presents a series of computational models, implemented with the software package REPAST, which trace complex macrohistorical transformations of actors be they hierarchically organized as relational networks or as collections of symbolic categories. With respect to the former, dynamic networks featuring emergent compound actors with agent compartments represented in a spatial grid capture organizational domination of the territorial state. In addition, models of “tagged” social processes allows the analyst to show how democratic states predicate their behavior on categorical traits. Finally, categorical schemata that select out politically relevant cultural traits in ethnic landscapes formalize a constructivist notion of national identity in conformance with the qualitative literature on nationalism. This “finite-agent method”, representing both states and nations as higher-level structures superimposed on a lower-level grid of primitive agents or cultural traits, avoids reification of agency. Furthermore, it opens the door to explicit analysis of entity processes, such as the integration and disintegration of actors as well as boundary transformations. PMID:12011409

  8. Economic modelling with low-cognition agents

    NASA Astrophysics Data System (ADS)

    Ormerod, Paul

    2006-10-01

    The standard socio-economic model (SSSM) postulates very considerable cognitive powers on the part of its agents. They are able to gather all relevant information in any given situation, and to take the optimal decision on the basis of it, given their tastes and preferences. This behavioural rule is postulated to be universal. The concept of bounded rationality relaxes this somewhat, by permitting agents to have access to only limited amounts of information. But agents still optimise subject to their information set and tastes. Empirical work in economics over the past 20 years or so has shown that in general these behavioural postulates lack empirical validity. Instead, agents appear to have limited ability to gather information, and use simple rules of thumb to process the information which they have in order to take decisions. Building theoretical models on these realistic foundations which give better accounts of empirical phenomena than does the SSSM is an important challenge to both economists and econophysicists. Considerable progress has already been made in a short space of time, and examples are given in this paper.

  9. Screening of Pharmacologically Active Small Molecule Compounds Identifies Antifungal Agents Against Candida Biofilms

    PubMed Central

    Watamoto, Takao; Egusa, Hiroshi; Sawase, Takashi; Yatani, Hirofumi

    2015-01-01

    Candida species have emerged as important and common opportunistic human pathogens, particularly in immunocompromised individuals. The current antifungal therapies either have toxic side effects or are insufficiently effect. The aim of this study is develop new small-molecule antifungal compounds by library screening methods using Candida albicans, and to evaluate their antifungal effects on Candida biofilms and cytotoxic effects on human cells. Wild-type C. albicans strain SC5314 was used in library screening. To identify antifungal compounds, we screened a small-molecule library of 1,280 pharmacologically active compounds (LOPAC1280TM) using an antifungal susceptibility test (AST). To investigate the antifungal effects of the hit compounds, ASTs were conducted using Candida strains in various growth modes, including biofilms. We tested the cytotoxicity of the hit compounds using human gingival fibroblast (hGF) cells to evaluate their clinical safety. Only 35 compounds were identified by screening, which inhibited the metabolic activity of C. albicans by >50%. Of these, 26 compounds had fungistatic effects and nine compounds had fungicidal effects on C. albicans. Five compounds, BAY11-7082, BAY11-7085, sanguinarine chloride hydrate, ellipticine and CV-3988, had strong fungicidal effects and could inhibit the metabolic activity of Candida biofilms. However, BAY11-7082, BAY11-7085, sanguinarine chloride hydrate and ellipticine were cytotoxic to hGF cells at low concentrations. CV-3988 showed no cytotoxicity at a fungicidal concentration. Four of the compounds identified, BAY11-7082, BAY11-7085, sanguinarine chloride hydrate and ellipticine, had toxic effects on Candida strains and hGF cells. In contrast, CV-3988 had fungicidal effects on Candida strains, but low cytotoxic effects on hGF cells. Therefore, this screening reveals agent, CV-3988 that was previously unknown to be antifungal agent, which could be a novel therapies for superficial mucosal candidiasis. PMID

  10. Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents.

    PubMed

    Kashiwada, Y; Nonaka, G; Nishioka, I; Chang, J J; Lee, K H

    1992-08-01

    Fifty-seven tannins and related compounds, including gallotannins, ellagitannins, and condensed and complex tannins, were evaluated for their cytotoxicities against human tumor cell lines, including malignant melanoma, lung carcinoma, ileocecal adenocarcinoma, epidermoid carcinoma, malignant melanoma, and medulloblastoma cell lines. Among them, chebulagic acid [1], geraniin [2], sanguiin H-11 [3], 4,5-di-O-galloylquinic acid [12], 1,3,4,5-tetra-O-galloylquinic acid [15], 1(beta)-O-galloylpedunculagin [24], furosin [29], castalagin [38], sanguiin H-2 [34], vescalagin [39], grandinin [40], phyllyraeoidin A [42], (-)-epicatechin 3-O-gallate [50], cinnamtannin B2 [55], and acutissimin A [56] exhibited moderate selective cytotoxicity against PRMI-7951 melanoma cells with ED50 values in the range of 0.1-0.8 microgram/ml. Selective cytotoxicities against the melanoma cells were also observed for strictinin [22], pedunculagin [23], eugeniin [25], elaeocarpusin [28], punicacortein C [37], casuarinin [41], sanguiin H-6 [43], procyanidin B-2 3,3'-di-O-gallate [51], procyanidin C-1 3,3',3"-tri-O-gallate [52], and cinnamtannin B1 [54] with ED50 values of 1-4 micrograms/ml. All of the tannins were found to be inactive (greater than 10 micrograms/ml) against lung carcinoma (A-549), ileocecal adenocarcinoma (HCT-8), epidermoid carcinoma of nasopharnyx (KB), and medulloblastoma (TE-671) tumor cells.

  11. Encapsulation of a model compound in pectin delays its release from a biobased polymeric material

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A model compound was encapsulated in pectin and then extruded with thermoplastic starch to form a composite. The intended product was a food-contact tray made of biobased polymers infused with an anti-microbial agent; however, caffeine was used as the model compound in the preliminary work. The mode...

  12. Model Checking the Remote Agent Planner

    NASA Technical Reports Server (NTRS)

    Khatib, Lina; Muscettola, Nicola; Havelund, Klaus; Norvig, Peter (Technical Monitor)

    2001-01-01

    This work tackles the problem of using Model Checking for the purpose of verifying the HSTS (Scheduling Testbed System) planning system. HSTS is the planner and scheduler of the remote agent autonomous control system deployed in Deep Space One (DS1). Model Checking allows for the verification of domain models as well as planning entries. We have chosen the real-time model checker UPPAAL for this work. We start by motivating our work in the introduction. Then we give a brief description of HSTS and UPPAAL. After that, we give a sketch for the mapping of HSTS models into UPPAAL and we present samples of plan model properties one may want to verify.

  13. Scaffold Hopping Toward Agomelatine: Novel 3, 4-Dihydroisoquinoline Compounds as Potential Antidepressant Agents

    NASA Astrophysics Data System (ADS)

    Yang, Yang; Ang, Wei; Long, Haiyue; Chang, Ying; Li, Zicheng; Zhou, Liangxue; Yang, Tao; Deng, Yong; Luo, Youfu

    2016-10-01

    A scaffold-hopping strategy toward Agomelatine based on in silico screening and knowledge analysis was employed to design novel antidepressant agents. A series of 3, 4-dihydroisoquinoline compounds were selected for chemical synthesis and biological assessment. Three compounds (6a-1, 6a-2, 6a-9) demonstrated protective effects on corticosterone-induced lesion of PC12 cells. Compound 6a-1 also displayed low inhibitory effects on the growth of HEK293 and L02 normal cells and it was further evaluated for its potential antidepressant effects in vivo. The forced swim test (FST) results revealed that compound 6a-1 remarkably reduced the immobility time of rats and the open field test (OFT) results indicated a better general locomotor activity of the rats treated with compound 6a-1 than those with Agomelatine or Fluoxetine. Mechanism studies implied that compound 6a-1 can significantly reduce PC12 cell apoptosis by up-regulation of GSH and down-regulation of ROS in corticosterone-induced lesion of PC12 cells. Meanwhile, the down-regulation of calcium ion concentration and up-regulation of BDNF level in PC12 cells may account for the neuroprotective effects. Furthermore, compound 6a-1 can increase cell survival and cell proliferation, promote cell maturation in the rat hippocampus after chronic treatment. The acute toxicity data in vivo indicated compound 6a-1 exhibited less hepatotoxicity than Agomelatine.

  14. Scaffold Hopping Toward Agomelatine: Novel 3, 4-Dihydroisoquinoline Compounds as Potential Antidepressant Agents

    PubMed Central

    Yang, Yang; Ang, Wei; Long, Haiyue; Chang, Ying; Li, Zicheng; Zhou, Liangxue; Yang, Tao; Deng, Yong; Luo, Youfu

    2016-01-01

    A scaffold-hopping strategy toward Agomelatine based on in silico screening and knowledge analysis was employed to design novel antidepressant agents. A series of 3, 4-dihydroisoquinoline compounds were selected for chemical synthesis and biological assessment. Three compounds (6a-1, 6a-2, 6a-9) demonstrated protective effects on corticosterone-induced lesion of PC12 cells. Compound 6a-1 also displayed low inhibitory effects on the growth of HEK293 and L02 normal cells and it was further evaluated for its potential antidepressant effects in vivo. The forced swim test (FST) results revealed that compound 6a-1 remarkably reduced the immobility time of rats and the open field test (OFT) results indicated a better general locomotor activity of the rats treated with compound 6a-1 than those with Agomelatine or Fluoxetine. Mechanism studies implied that compound 6a-1 can significantly reduce PC12 cell apoptosis by up-regulation of GSH and down-regulation of ROS in corticosterone-induced lesion of PC12 cells. Meanwhile, the down-regulation of calcium ion concentration and up-regulation of BDNF level in PC12 cells may account for the neuroprotective effects. Furthermore, compound 6a-1 can increase cell survival and cell proliferation, promote cell maturation in the rat hippocampus after chronic treatment. The acute toxicity data in vivo indicated compound 6a-1 exhibited less hepatotoxicity than Agomelatine. PMID:27698414

  15. Agent Based Model of Livestock Movements

    NASA Astrophysics Data System (ADS)

    Miron, D. J.; Emelyanova, I. V.; Donald, G. E.; Garner, G. M.

    The modelling of livestock movements within Australia is of national importance for the purposes of the management and control of exotic disease spread, infrastructure development and the economic forecasting of livestock markets. In this paper an agent based model for the forecasting of livestock movements is presented. This models livestock movements from farm to farm through a saleyard. The decision of farmers to sell or buy cattle is often complex and involves many factors such as climate forecast, commodity prices, the type of farm enterprise, the number of animals available and associated off-shore effects. In this model the farm agent's intelligence is implemented using a fuzzy decision tree that utilises two of these factors. These two factors are the livestock price fetched at the last sale and the number of stock on the farm. On each iteration of the model farms choose either to buy, sell or abstain from the market thus creating an artificial supply and demand. The buyers and sellers then congregate at the saleyard where livestock are auctioned using a second price sealed bid. The price time series output by the model exhibits properties similar to those found in real livestock markets.

  16. Petri Nets as Modeling Tool for Emergent Agents

    NASA Technical Reports Server (NTRS)

    Bergman, Marto

    2004-01-01

    Emergent agents, those agents whose local interactions can cause unexpected global results, require a method of modeling that is both dynamic and structured Petri Nets, a modeling tool developed for dynamic discrete event system of mainly functional agents, provide this, and have the benefit of being an established tool. We present here the details of the modeling method here and discuss how to implement its use for modeling agent-based systems. Petri Nets have been used extensively in the modeling of functional agents, those agents who have defined purposes and whose actions should result in a know outcome. However, emergent agents, those agents who have a defined structure but whose interaction causes outcomes that are unpredictable, have not yet found a modeling style that suits them. A problem with formally modeling emergent agents that any formal modeling style usually expects to show the results of a problem and the results of problems studied using emergent agents are not apparent from the initial construction. However, the study of emergent agents still requires a method to analyze the agents themselves, and have sensible conversation about the differences and similarities between types of emergent agents. We attempt to correct this problem by applying Petri Nets to the characterization of emergent agents. In doing so, the emergent properties of these agents can be highlighted, and conversation about the nature and compatibility of the differing methods of agent creation can begin.

  17. The use of marine-derived bioactive compounds as potential hepatoprotective agents

    PubMed Central

    Nair, Dileep G; Weiskirchen, Ralf; Al-Musharafi, Salma K

    2015-01-01

    The marine environment may be explored as a rich source for novel drugs. A number of marine-derived compounds have been isolated and identified, and their therapeutic effects and pharmacological profiles are characterized. In the present review, we highlight the recent studies using marine compounds as potential hepatoprotective agents for the treatment of liver fibrotic diseases and discuss the proposed mechanisms of their activities. In addition, we discuss the significance of similar studies in Oman, where the rich marine life provides a potential for the isolation of novel natural, bioactive products that display therapeutic effects on liver diseases. PMID:25500871

  18. Compound leaf development in model plant species.

    PubMed

    Bar, Maya; Ori, Naomi

    2015-02-01

    Plant leaves develop in accordance with a common basic program, which is flexibly adjusted to the species, developmental stage and environment. Two key stages of leaf development are morphogenesis and differentiation. In the case of compound leaves, the morphogenesis stage is prolonged as compared to simple leaves, allowing for the initiation of leaflets. Here, we review recent advances in the understanding of how plant hormones and transcriptional regulators modulate compound leaf development, yielding a substantial diversity of leaf forms, focusing on four model compound leaf organisms: cardamine (Cardamine hirsuta), tomato (Solanum lycopersicum), medicago (Medicago truncatula) and pea (Pisum sativum).

  19. Agent Based Modeling as an Educational Tool

    NASA Astrophysics Data System (ADS)

    Fuller, J. H.; Johnson, R.; Castillo, V.

    2012-12-01

    Motivation is a key element in high school education. One way to improve motivation and provide content, while helping address critical thinking and problem solving skills, is to have students build and study agent based models in the classroom. This activity visually connects concepts with their applied mathematical representation. "Engaging students in constructing models may provide a bridge between frequently disconnected conceptual and mathematical forms of knowledge." (Levy and Wilensky, 2011) We wanted to discover the feasibility of implementing a model based curriculum in the classroom given current and anticipated core and content standards.; Simulation using California GIS data ; Simulation of high school student lunch popularity using aerial photograph on top of terrain value map.

  20. Hypobetalipoproteinemic agents. 2. Compounds related to 4-(1-adamantyloxy)aniline.

    PubMed

    Lednicer, D; Heyd, W E; Emmert, D E; TenBrink, R E; Schurr, P E; Day, C E

    1979-01-01

    While the previously used displacement reaction of sodim 1-adamantyl oxide on 4-fluoronitrobenzene was applicable to the preparation of 4-(1-adamantyloxy)aniline and several related compounds, certain derivatives were not easily accessible by this route. Thus the recently reported ortho alkylation of anilines and the dicyclohexylcarbodiimide-promoted coupling of 1-adamantanol with phenols were useful in the preparation of aromatic-substituted derivatives. Furthermore, addition of phenylmagnesium bromide to 1-cyanoadamantane provided entry to the 4-(1-adamantylmethyl)aniline series. 4-(1-Adamantyloxy)aniline (3) is herein reported to be a more potent hypobetalipoproteinemic agent than the previously reported bicyclooctyloxy analogue. Replacement of the oxygen atom of 3 with sulfur (74) or methylene (62), but not nitrogen (71), results in active compounds. In the oxygen series derived from 3, the widest scope of substitution on nitrogen resulting in activity is found. The N-ethoxycarbonyl (5), acetyl (6), methyl (12), ethyl (13), N-methyl-N-(2-hydroxyethyl) (19), N-methyl-N-formyl (22), N,N-dimethyl (26), pyrrolidine (14), and piperidine (15) derivatives are active. Aromatic ring substitution also provided the active 3-chloro (44b), 2-fluoro (41b, 42, and 43), and 2-methylthiomethyl (48) compounds. Thus these active compounds are identified for further development as hypobetalipoproteinemic agents.

  1. Safe motion planning for mobile agents: A model of reactive planning for multiple mobile agents

    SciTech Connect

    Fujimura, Kikuo.

    1990-01-01

    The problem of motion planning for multiple mobile agents is studied. Each planning agent independently plans its own action based on its map which contains a limited information about the environment. In an environment where more than one mobile agent interacts, the motions of the robots are uncertain and dynamic. A model for reactive agents is described and simulation results are presented to show their behavior patterns. 18 refs., 2 figs.

  2. Agent based modeling in tactical wargaming

    NASA Astrophysics Data System (ADS)

    James, Alex; Hanratty, Timothy P.; Tuttle, Daniel C.; Coles, John B.

    2016-05-01

    Army staffs at division, brigade, and battalion levels often plan for contingency operations. As such, analysts consider the impact and potential consequences of actions taken. The Army Military Decision-Making Process (MDMP) dictates identification and evaluation of possible enemy courses of action; however, non-state actors often do not exhibit the same level and consistency of planned actions that the MDMP was originally designed to anticipate. The fourth MDMP step is a particular challenge, wargaming courses of action within the context of complex social-cultural behaviors. Agent-based Modeling (ABM) and its resulting emergent behavior is a potential solution to model terrain in terms of the human domain and improve the results and rigor of the traditional wargaming process.

  3. An Extension Dynamic Model Based on BDI Agent

    NASA Astrophysics Data System (ADS)

    Yu, Wang; Feng, Zhu; Hua, Geng; WangJing, Zhu

    this paper's researching is based on the model of BDI Agent. Firstly, This paper analyze the deficiencies of the traditional BDI Agent model, Then propose an extension dynamic model of BDI Agent based on the traditional ones. It can quickly achieve the internal interaction of the tradition model of BDI Agent, deal with complex issues under dynamic and open environment and achieve quick reaction of the model. The new model is a natural and reasonable model by verifying the origin of civilization using the model of monkeys to eat sweet potato based on the design of the extension dynamic model. It is verified to be feasible by comparing the extended dynamic BDI Agent model with the traditional BDI Agent Model uses the SWARM, it has important theoretical significance.

  4. Hygrometers and thermohygrometers: environmental monitoring ensures the potency and stability of compounding agents.

    PubMed

    Allen, Loyd V; McKenzie, Robert; Ainsworth, Ron; Kastango, Eric S; Kaestner, Rick; Rebelo, Andre; Burnside, Paul; Schultz, Gerald

    2010-01-01

    Although the terms humidity and relative humidity are often used interchangeably, they are not synonymous. Humidity is the amount of water in the air, and relative humidity is the ratio of the amount of water vapor in the air at a specific temperature to the maximum possible amount of water vapor in the air at that temperature. Thus humidity and temperature are inextricably bound in their effects on the environment. In a compounding pharmacy, humidity can affect the stability and quality of the compounds prepared, as well as equipment, chemicals, and polymers. Devices that measure relative humidity (hygrometers) or humidity and temperature (thermohygrometers) are essential instruments in a compounding pharmacy. They must be chosen carefully, however, to ensure that the measurements they yield are accurate, that they are reliable over time. Most desirable are devices that alert the pharmacist immediately at any time if levels of humidity or temperature at a designated site differ from a specific norm. In this report, we discuss the effects of humidity on the process of compounding and on the agents used in customized preparations. A Table that lists essential features of a variety of hygrometers and thermohygrometers appropriate for use in a compounding pharmacy is presented for easy reference.

  5. Hygrometers and thermohygrometers: environmental monitoring ensures the potency and stability of compounding agents.

    PubMed

    Allen, Loyd V; McKenzie, Robert; Ainsworth, Ron; Kastango, Eric S; Kaestner, Rick; Rebelo, Andre; Burnside, Paul; Schultz, Gerald

    2010-01-01

    Although the terms humidity and relative humidity are often used interchangeably, they are not synonymous. Humidity is the amount of water in the air, and relative humidity is the ratio of the amount of water vapor in the air at a specific temperature to the maximum possible amount of water vapor in the air at that temperature. Thus humidity and temperature are inextricably bound in their effects on the environment. In a compounding pharmacy, humidity can affect the stability and quality of the compounds prepared, as well as equipment, chemicals, and polymers. Devices that measure relative humidity (hygrometers) or humidity and temperature (thermohygrometers) are essential instruments in a compounding pharmacy. They must be chosen carefully, however, to ensure that the measurements they yield are accurate, that they are reliable over time. Most desirable are devices that alert the pharmacist immediately at any time if levels of humidity or temperature at a designated site differ from a specific norm. In this report, we discuss the effects of humidity on the process of compounding and on the agents used in customized preparations. A Table that lists essential features of a variety of hygrometers and thermohygrometers appropriate for use in a compounding pharmacy is presented for easy reference. PMID:23965535

  6. Model compound vulcanization studied by XANES

    NASA Astrophysics Data System (ADS)

    Taweepreda, W.; Nu-Mard, R.; Pattanasiriwisawa, W.; Songsiriritthigul, P.

    2009-11-01

    Squalene has been used as a model compound for the investigation of sulphur crosslink in the vulcanization process. The effects of the accelerator on the crosslink were deduced from the sulfur K-edge absorption spectra. The majority of the crosslinks for the squalene vulcanized with ZDEC or TMTD is likely disulfidic, while that vulcanized with CBS or MBTS is monosulfidic.

  7. C6-Perfluorinated Compounds: The New Greaseproofing Agents in Food Packaging.

    PubMed

    Rice, Penelope A

    2015-03-01

    Due to their oleophobic and hydrophobic properties and stability, perfluorinated compounds (PFCs) are used in many applications, particularly as greaseproofing agents for food contact. However, PFCs 8-carbons in length or greater (C8-PFCs) have raised concerns regarding environmental biopersistence, bioaccumulation in humans, and potent toxicity that have resulted in their gradual phase-out for food contact use. Industry has replaced C8-PFCs with shorter-chained C6-based greaseproofing agents, which are intended to have the same favorable physicochemical properties without the problematic toxicological effects in humans and wildlife. Compared with the large body of data available for C8 compounds, however, the available database on toxicity and exposure to the C6 compounds is fairly limited. This article summarizes the information in this database, focusing on aspects of human exposure and potential health risks associated with two types of C6 PFCs found in food packaging: perfluorohexanoic acid (PFHxA) and 6-2 fluorotelomer alcohol (C6-FTOH). PMID:26231240

  8. C6-Perfluorinated Compounds: The New Greaseproofing Agents in Food Packaging.

    PubMed

    Rice, Penelope A

    2015-03-01

    Due to their oleophobic and hydrophobic properties and stability, perfluorinated compounds (PFCs) are used in many applications, particularly as greaseproofing agents for food contact. However, PFCs 8-carbons in length or greater (C8-PFCs) have raised concerns regarding environmental biopersistence, bioaccumulation in humans, and potent toxicity that have resulted in their gradual phase-out for food contact use. Industry has replaced C8-PFCs with shorter-chained C6-based greaseproofing agents, which are intended to have the same favorable physicochemical properties without the problematic toxicological effects in humans and wildlife. Compared with the large body of data available for C8 compounds, however, the available database on toxicity and exposure to the C6 compounds is fairly limited. This article summarizes the information in this database, focusing on aspects of human exposure and potential health risks associated with two types of C6 PFCs found in food packaging: perfluorohexanoic acid (PFHxA) and 6-2 fluorotelomer alcohol (C6-FTOH).

  9. An Active Learning Exercise for Introducing Agent-Based Modeling

    ERIC Educational Resources Information Center

    Pinder, Jonathan P.

    2013-01-01

    Recent developments in agent-based modeling as a method of systems analysis and optimization indicate that students in business analytics need an introduction to the terminology, concepts, and framework of agent-based modeling. This article presents an active learning exercise for MBA students in business analytics that demonstrates agent-based…

  10. Low molecular weight compounds with transition metals as free radical scavengers and novel therapeutic agents.

    PubMed

    Bencini, Andrea; Failli, Paola; Valtancoli, Barbara; Bani, Daniele

    2010-07-01

    Molecules able to modulate the levels of endogenous free radicals, such as reactive oxygen species (ROS) and nitric oxide (NO), are of pivotal interest for pharmacological and pharmaceutical sciences because of their potential therapeutic relevance. In fact, ROS and NO, which are normal products of cell metabolism, may play a dual beneficial/deleterious role, depending on local concentration and mode of generation. As such, they have been identified as key pathogenic factors for many inflammatory, vascular dysfunctional and degenerative disorders, including atherosclerosis, hypertension, cardiovascular and neurodegenerative diseases, cancer, diabetes mellitus, and ageing. Therefore, the identification and characterization of novel antioxidant/free radical scavenger molecules may expand the current therapeutic implements for the treatment and prevention of the above diseases. In this perspective, low molecular weight complexes of transition metals with organic scaffolds are viewed and investigated as promising pharmaceutical agents. These complexes take advantage of the known principles of inorganic chemistry, i.e. the ability of transition metals, Fe(II), Co(II), Mn(II) and Ru(II), to bind to and react with NO and/or ROS, to counterbalance excessive endogenous free radical generation in biological systems. Among NO scavengers, representative examples are iron complexes with dithiocarbamates or ruthenium compounds with polyamine-polycarboxylate scaffolds; on the other hand, manganese-based molecules appear effective as ROS scavengers. Of note, Mn(II)-containing molecules, currently under study as ROS scavengers, have major functional similarities to Mn-superoxide dismutase (SOD), a Mn-containing enzyme acting as potent endogenous anti-oxidant. In this article, we briefly summarize the state-of-the-art concerning the chemical and biological properties of transition metal ion complexes with low molecular weight synthetic ligands as ROS/NO scavengers provided with

  11. Low molecular weight compounds with transition metals as free radical scavengers and novel therapeutic agents.

    PubMed

    Bencini, Andrea; Failli, Paola; Valtancoli, Barbara; Bani, Daniele

    2010-07-01

    Molecules able to modulate the levels of endogenous free radicals, such as reactive oxygen species (ROS) and nitric oxide (NO), are of pivotal interest for pharmacological and pharmaceutical sciences because of their potential therapeutic relevance. In fact, ROS and NO, which are normal products of cell metabolism, may play a dual beneficial/deleterious role, depending on local concentration and mode of generation. As such, they have been identified as key pathogenic factors for many inflammatory, vascular dysfunctional and degenerative disorders, including atherosclerosis, hypertension, cardiovascular and neurodegenerative diseases, cancer, diabetes mellitus, and ageing. Therefore, the identification and characterization of novel antioxidant/free radical scavenger molecules may expand the current therapeutic implements for the treatment and prevention of the above diseases. In this perspective, low molecular weight complexes of transition metals with organic scaffolds are viewed and investigated as promising pharmaceutical agents. These complexes take advantage of the known principles of inorganic chemistry, i.e. the ability of transition metals, Fe(II), Co(II), Mn(II) and Ru(II), to bind to and react with NO and/or ROS, to counterbalance excessive endogenous free radical generation in biological systems. Among NO scavengers, representative examples are iron complexes with dithiocarbamates or ruthenium compounds with polyamine-polycarboxylate scaffolds; on the other hand, manganese-based molecules appear effective as ROS scavengers. Of note, Mn(II)-containing molecules, currently under study as ROS scavengers, have major functional similarities to Mn-superoxide dismutase (SOD), a Mn-containing enzyme acting as potent endogenous anti-oxidant. In this article, we briefly summarize the state-of-the-art concerning the chemical and biological properties of transition metal ion complexes with low molecular weight synthetic ligands as ROS/NO scavengers provided with

  12. Enhancement of intestinal absorption of poorly absorbed hydrophilic compounds by simultaneous use of mucolytic agent and non-ionic surfactant.

    PubMed

    Takatsuka, Shinya; Kitazawa, Takeo; Morita, Takahiro; Horikiri, Yuji; Yoshino, Hiroyuki

    2006-01-01

    The effect of co-administration of a mucolytic agent with a penetration enhancer was assessed on the intestinal absorption of poorly absorbed hydrophilic compounds. Fluorescein isothiocyanate-labeled dextran with average molecular weight of ca. 4.4 kDa (FD-4) was used as a model compound, and N-acetylcysteine (NAC) was used as a mucolytic agent. Sodium caprate (C10), tartaric acid (TA), sodium taurodeoxycholate (TDC), sodium dodecyl sulfate (SDS), p-t-octyl phenol polyoxyethylene-9.5 (Triton X-100, TX-100) were selected as penetration enhancers with different mechanisms of action. Various dosing solutions containing a penetration enhancer in the absence or in the presence of NAC were directly administered into the exposed rat jejunum, and the bioavailability of FD-4 up to 2 h was determined. The extent of improvement by co-administration was highly dependent on the penetration enhancer species applied. The observed enhancement was thought to result from the mucolytic activity of NAC, which can reduce the mucus viscosity and facilitate the penetration of FD-4 to mucosal membrane. Among the combinations tested, the simultaneous administration of NAC and TX-100 provided the highest enhancement (22.5-fold) of intestinal FD-4 absorption compared to the control. Although the detailed mechanism for the observed drastic improvement is unclear, one possible reason was thought to be due to the improved diffusivity of TX-100 micellar system in the mucus layer. All these results suggest that the combination of a mucolytic agent and a non-ionic surfactant may have potential as an enhancing system for peroral delivery of poorly absorbed hydrophilic compounds like protein and peptide drugs. PMID:16289777

  13. Enhancement of intestinal absorption of poorly absorbed hydrophilic compounds by simultaneous use of mucolytic agent and non-ionic surfactant.

    PubMed

    Takatsuka, Shinya; Kitazawa, Takeo; Morita, Takahiro; Horikiri, Yuji; Yoshino, Hiroyuki

    2006-01-01

    The effect of co-administration of a mucolytic agent with a penetration enhancer was assessed on the intestinal absorption of poorly absorbed hydrophilic compounds. Fluorescein isothiocyanate-labeled dextran with average molecular weight of ca. 4.4 kDa (FD-4) was used as a model compound, and N-acetylcysteine (NAC) was used as a mucolytic agent. Sodium caprate (C10), tartaric acid (TA), sodium taurodeoxycholate (TDC), sodium dodecyl sulfate (SDS), p-t-octyl phenol polyoxyethylene-9.5 (Triton X-100, TX-100) were selected as penetration enhancers with different mechanisms of action. Various dosing solutions containing a penetration enhancer in the absence or in the presence of NAC were directly administered into the exposed rat jejunum, and the bioavailability of FD-4 up to 2 h was determined. The extent of improvement by co-administration was highly dependent on the penetration enhancer species applied. The observed enhancement was thought to result from the mucolytic activity of NAC, which can reduce the mucus viscosity and facilitate the penetration of FD-4 to mucosal membrane. Among the combinations tested, the simultaneous administration of NAC and TX-100 provided the highest enhancement (22.5-fold) of intestinal FD-4 absorption compared to the control. Although the detailed mechanism for the observed drastic improvement is unclear, one possible reason was thought to be due to the improved diffusivity of TX-100 micellar system in the mucus layer. All these results suggest that the combination of a mucolytic agent and a non-ionic surfactant may have potential as an enhancing system for peroral delivery of poorly absorbed hydrophilic compounds like protein and peptide drugs.

  14. A Drosophila Model for Screening Antiobesity Agents

    PubMed Central

    Men, Tran Thanh; Thanh, Duong Ngoc Van; Yamaguchi, Masamitsu; Suzuki, Takayoshi; Hattori, Gen; Arii, Masayuki; Huy, Nguyen Tien; Kamei, Kaeko

    2016-01-01

    Although triacylglycerol, the major component for lipid storage, is essential for normal physiology, its excessive accumulation causes obesity in adipose tissue and is associated with organ dysfunction in nonadipose tissue. Here, we focused on the Drosophila model to develop therapeutics for preventing obesity. The brummer (bmm) gene in Drosophila melanogaster is known to be homologous with human adipocyte triglyceride lipase, which is related to the regulation of lipid storage. We established a Drosophila model for monitoring bmm expression by introducing the green fluorescent protein (GFP) gene as a downstream reporter of the bmm promoter. The third-instar larvae of Drosophila showed the GFP signal in all tissues observed and specifically in the salivary gland nucleus. To confirm the relationship between bmm expression and obesity, the effect of oral administration of glucose diets on bmm promoter activity was analyzed. The Drosophila flies given high-glucose diets showed higher lipid contents, indicating the obesity phenotype; this was suggested by a weaker intensity of the GFP signal as well as reduced bmm mRNA expression. These results demonstrated that the transgenic Drosophila model established in this study is useful for screening antiobesity agents. We also report the effects of oral administration of histone deacetylase inhibitors and some vegetables on the bmm promoter activity. PMID:27247940

  15. Spermicides, microbicides and antiviral agents: recent advances in the development of novel multi-functional compounds.

    PubMed

    Baptista, Marta; Ramalho-Santos, João

    2009-11-01

    Non-ionic surfactants have been proposed as dual action anti-viral and spermicidal agents to tackle viral infections, namely HIV. Given very promising in vitro results, nonoxynol-9 has been widely used. However, toxic effects were reported, paradoxically increasing the incidence of transmission of HIV/Sexually Transmitted Diseases in vivo. Thus, there has been a growing interest in identifying and evaluating a new generation of accessible and easy-to-use molecules with simultaneous spermicidal and microbicide action. Different biochemical compounds and mechanisms of action are currently being studied. This article reviews the diverse strategies and mechanisms of action of these novel compounds, as well the necessary systematic studies needed to evaluate their possible toxicity. PMID:20205637

  16. Sulfur compounds in therapy: Radiation-protective agents, amphetamines, and mucopolysaccharide sulfation

    SciTech Connect

    Foye, W.O. )

    1992-09-01

    Sulfur-containing compounds have been used in the search for whole-body radiation-protective compounds, in the design of amphetamine derivatives that retain appetite-suppressive effects but lack most behavioral effects characteristic of amphetamines, and in the search for the cause of kidney stone formation in recurrently stoneforming patients. Organic synthetic procedures were used to prepare radiation-protective compounds having a variety of sulfur-containing functional groups, and to prepare amphetamine derivatives having electron-attracting sulfur functions. In the case of the kidney stone causation research, isolation of urinary mucopolysaccharides (MPS) from recurrently stoneforming patients was carried out and the extent of sulfation of the MPS was determined by electrophoresis. Whole-body radiation-protective agents with a high degree of protection against lethal doses of gamma-radiation in mice were found in a series of quinolinium and pyridinium bis(methylthio) and methylthio amino derivatives. Mechanism studies showed that the copper complexes of these agents mimicked the beneficial action of superoxide dismutase. Electron-attracting sulfur-containing functions on amphetamine nitrogen, as well as 4'-amino nitrogen provided amphetamine derivatives with good appetite-suppressant effects and few or no adverse behavioral effects. Higher than normal levels of sulfation of the urinary MPS of stone formers suggested a cause for recurrent kidney stone formation. A sulfation inhibitor was found to prevent recurrence of stone formation and inhibit growth of existing stones. The inclusion of various sulfur-containing functions in organic molecules yielded compounds having whole-body radiation protection from lethal doses of gamma-radiation in animals. The presence of electron-attracting sulfur functions in amphetamine gave derivatives that retained appetite-suppressant effects and eliminated most adverse behavioral effects.

  17. Validating agent based models through virtual worlds.

    SciTech Connect

    Lakkaraju, Kiran; Whetzel, Jonathan H.; Lee, Jina; Bier, Asmeret Brooke; Cardona-Rivera, Rogelio E.; Bernstein, Jeremy Ray Rhythm

    2014-01-01

    As the US continues its vigilance against distributed, embedded threats, understanding the political and social structure of these groups becomes paramount for predicting and dis- rupting their attacks. Agent-based models (ABMs) serve as a powerful tool to study these groups. While the popularity of social network tools (e.g., Facebook, Twitter) has provided extensive communication data, there is a lack of ne-grained behavioral data with which to inform and validate existing ABMs. Virtual worlds, in particular massively multiplayer online games (MMOG), where large numbers of people interact within a complex environ- ment for long periods of time provide an alternative source of data. These environments provide a rich social environment where players engage in a variety of activities observed between real-world groups: collaborating and/or competing with other groups, conducting battles for scarce resources, and trading in a market economy. Strategies employed by player groups surprisingly re ect those seen in present-day con icts, where players use diplomacy or espionage as their means for accomplishing their goals. In this project, we propose to address the need for ne-grained behavioral data by acquiring and analyzing game data a commercial MMOG, referred to within this report as Game X. The goals of this research were: (1) devising toolsets for analyzing virtual world data to better inform the rules that govern a social ABM and (2) exploring how virtual worlds could serve as a source of data to validate ABMs established for analogous real-world phenomena. During this research, we studied certain patterns of group behavior to compliment social modeling e orts where a signi cant lack of detailed examples of observed phenomena exists. This report outlines our work examining group behaviors that underly what we have termed the Expression-To-Action (E2A) problem: determining the changes in social contact that lead individuals/groups to engage in a particular behavior

  18. Curation and Analysis of Multitargeting Agents for Polypharmacological Modeling

    PubMed Central

    2015-01-01

    In drug discovery and development, the conventional “single drug, single target” concept has been shifted to “single drug, multiple targets” – a concept coined as polypharmacology. For studies in this emerging field, dedicated and high-quality databases of multitargeting ligands would be exceedingly beneficial. To this end, we conducted a comprehensive analysis of the structural and chemical/biological profiles of polypharmacological agents and present a Web-based database (Polypharma). All of these compounds curated herein have been cocrystallized with more than one unique protein with intensive reports of their multitargeting activities. The present study provides more insight of drug multitargeting and is particularly useful for polypharmacology modeling. This specialized curation has been made publically available at http:/imdlab.org/polypharma/ PMID:25133604

  19. Who's your neighbor? neighbor identification for agent-based modeling.

    SciTech Connect

    Macal, C. M.; Howe, T. R.; Decision and Information Sciences; Univ. of Chicago

    2006-01-01

    Agent-based modeling and simulation, based on the cellular automata paradigm, is an approach to modeling complex systems comprised of interacting autonomous agents. Open questions in agent-based simulation focus on scale-up issues encountered in simulating large numbers of agents. Specifically, how many agents can be included in a workable agent-based simulation? One of the basic tenets of agent-based modeling and simulation is that agents only interact and exchange locally available information with other agents located in their immediate proximity or neighborhood of the space in which the agents are situated. Generally, an agent's set of neighbors changes rapidly as a simulation proceeds through time and as the agents move through space. Depending on the topology defined for agent interactions, proximity may be defined by spatial distance for continuous space, adjacency for grid cells (as in cellular automata), or by connectivity in social networks. Identifying an agent's neighbors is a particularly time-consuming computational task and can dominate the computational effort in a simulation. Two challenges in agent simulation are (1) efficiently representing an agent's neighborhood and the neighbors in it and (2) efficiently identifying an agent's neighbors at any time in the simulation. These problems are addressed differently for different agent interaction topologies. While efficient approaches have been identified for agent neighborhood representation and neighbor identification for agents on a lattice with general neighborhood configurations, other techniques must be used when agents are able to move freely in space. Techniques for the analysis and representation of spatial data are applicable to the agent neighbor identification problem. This paper extends agent neighborhood simulation techniques from the lattice topology to continuous space, specifically R2. Algorithms based on hierarchical (quad trees) or non-hierarchical data structures (grid cells) are

  20. The highly intelligent virtual agents for modeling financial markets

    NASA Astrophysics Data System (ADS)

    Yang, G.; Chen, Y.; Huang, J. P.

    2016-02-01

    Researchers have borrowed many theories from statistical physics, like ensemble, Ising model, etc., to study complex adaptive systems through agent-based modeling. However, one fundamental difference between entities (such as spins) in physics and micro-units in complex adaptive systems is that the latter are usually with high intelligence, such as investors in financial markets. Although highly intelligent virtual agents are essential for agent-based modeling to play a full role in the study of complex adaptive systems, how to create such agents is still an open question. Hence, we propose three principles for designing high artificial intelligence in financial markets and then build a specific class of agents called iAgents based on these three principles. Finally, we evaluate the intelligence of iAgents through virtual index trading in two different stock markets. For comparison, we also include three other types of agents in this contest, namely, random traders, agents from the wealth game (modified on the famous minority game), and agents from an upgraded wealth game. As a result, iAgents perform the best, which gives a well support for the three principles. This work offers a general framework for the further development of agent-based modeling for various kinds of complex adaptive systems.

  1. Esters of Bendamustine Are by Far More Potent Cytotoxic Agents than the Parent Compound against Human Sarcoma and Carcinoma Cells

    PubMed Central

    Huber, Stefan; Huettner, Johannes Philip; Hacker, Kristina; Bernhardt, Günther; König, Jörg; Buschauer, Armin

    2015-01-01

    The alkylating agent bendamustine is approved for the treatment of hematopoietic malignancies such as non-Hodgkin lymphoma, chronic lymphocytic leukemia and multiple myeloma. As preliminary data on recently disclosed bendamustine esters suggested increased cytotoxicity, we investigated representative derivatives in more detail. Especially basic esters, which are positively charged under physiological conditions, were in the crystal violet and the MTT assay up to approximately 100 times more effective than bendamustine, paralleled by a higher fraction of early apoptotic cancer cells and increased expression of p53. Analytical studies performed with bendamustine and representative esters revealed pronounced cellular accumulation of the derivatives compared to the parent compound. In particular, the pyrrolidinoethyl ester showed a high enrichment in tumor cells and inhibition of OCT1- and OCT3-mediated transport processes, suggesting organic cation transporters to be involved. However, this hypothesis was not supported by the differential expression of OCT1 (SLC22A1) and OCT3 (SLC22A3), comparing a panel of human cancer cells. Bendamustine esters proved to be considerably more potent cytotoxic agents than the parent compound against a broad panel of human cancer cell types, including hematologic and solid malignancies (e.g. malignant melanoma, colorectal carcinoma and lung cancer), which are resistant to bendamustine. Interestingly, spontaneously immortalized human keratinocytes, as a model of “normal” cells, were by far less sensitive than tumor cells against the most potent bendamustine esters. PMID:26196503

  2. 21 CFR 700.13 - Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic...

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 7 2010-04-01 2010-04-01 false Use of mercury compounds in cosmetics including...) COSMETICS GENERAL Requirements for Specific Cosmetic Products § 700.13 Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic preparations also regarded as drugs. (a)...

  3. Biological activity and molecular docking studies of curcumin-related α,β-unsaturated carbonyl-based synthetic compounds as anticancer agents and mushroom tyrosinase inhibitors.

    PubMed

    Bukhari, Syed Nasir Abbas; Jantan, Ibrahim; Unsal Tan, Oya; Sher, Muhammad; Naeem-Ul-Hassan, M; Qin, Hua-Li

    2014-06-18

    Hyperpigmentation in human skin and enzymatic browning in fruits, which are caused by tyrosinase enzyme, are not desirable. Investigations in the discovery of tyrosinase enzyme inhibitors and search for improved cytotoxic agents continue to be an important line in drug discovery and development. In present work, a new series of 30 compounds bearing α,β-unsaturated carbonyl moiety was designed and synthesized following curcumin as model. All compounds were evaluated for their effects on human cancer cell lines and mushroom tyrosinase enzyme. Moreover, the structure-activity relationships of these compounds are also explained. Molecular modeling studies of these new compounds were carried out to explore interactions with tyrosinase enzyme. Synthetic curcumin-like compounds (2a-b) were identified as potent anticancer agents with 81-82% cytotoxicity. Five of these newly synthesized compounds (1a, 8a-b, 10a-b) emerged to be the potent inhibitors of mushroom tyrosinase, providing further insight into designing compounds useful in fields of food, health, and agriculture.

  4. Biological activity and molecular docking studies of curcumin-related α,β-unsaturated carbonyl-based synthetic compounds as anticancer agents and mushroom tyrosinase inhibitors.

    PubMed

    Bukhari, Syed Nasir Abbas; Jantan, Ibrahim; Unsal Tan, Oya; Sher, Muhammad; Naeem-Ul-Hassan, M; Qin, Hua-Li

    2014-06-18

    Hyperpigmentation in human skin and enzymatic browning in fruits, which are caused by tyrosinase enzyme, are not desirable. Investigations in the discovery of tyrosinase enzyme inhibitors and search for improved cytotoxic agents continue to be an important line in drug discovery and development. In present work, a new series of 30 compounds bearing α,β-unsaturated carbonyl moiety was designed and synthesized following curcumin as model. All compounds were evaluated for their effects on human cancer cell lines and mushroom tyrosinase enzyme. Moreover, the structure-activity relationships of these compounds are also explained. Molecular modeling studies of these new compounds were carried out to explore interactions with tyrosinase enzyme. Synthetic curcumin-like compounds (2a-b) were identified as potent anticancer agents with 81-82% cytotoxicity. Five of these newly synthesized compounds (1a, 8a-b, 10a-b) emerged to be the potent inhibitors of mushroom tyrosinase, providing further insight into designing compounds useful in fields of food, health, and agriculture. PMID:24901506

  5. Modelling of robotic work cells using agent based-approach

    NASA Astrophysics Data System (ADS)

    Sękala, A.; Banaś, W.; Gwiazda, A.; Monica, Z.; Kost, G.; Hryniewicz, P.

    2016-08-01

    In the case of modern manufacturing systems the requirements, both according the scope and according characteristics of technical procedures are dynamically changing. This results in production system organization inability to keep up with changes in a market demand. Accordingly, there is a need for new design methods, characterized, on the one hand with a high efficiency and on the other with the adequate level of the generated organizational solutions. One of the tools that could be used for this purpose is the concept of agent systems. These systems are the tools of artificial intelligence. They allow assigning to agents the proper domains of procedures and knowledge so that they represent in a self-organizing system of an agent environment, components of a real system. The agent-based system for modelling robotic work cell should be designed taking into consideration many limitations considered with the characteristic of this production unit. It is possible to distinguish some grouped of structural components that constitute such a system. This confirms the structural complexity of a work cell as a specific production system. So it is necessary to develop agents depicting various aspects of the work cell structure. The main groups of agents that are used to model a robotic work cell should at least include next pattern representatives: machine tool agents, auxiliary equipment agents, robots agents, transport equipment agents, organizational agents as well as data and knowledge bases agents. In this way it is possible to create the holarchy of the agent-based system.

  6. Computational Spectrum of Agent Model Simulation

    SciTech Connect

    Perumalla, Kalyan S

    2010-01-01

    The study of human social behavioral systems is finding renewed interest in military, homeland security and other applications. Simulation is the most generally applied approach to studying complex scenarios in such systems. Here, we outline some of the important considerations that underlie the computational aspects of simulation-based study of human social systems. The fundamental imprecision underlying questions and answers in social science makes it necessary to carefully distinguish among different simulation problem classes and to identify the most pertinent set of computational dimensions associated with those classes. We identify a few such classes and present their computational implications. The focus is then shifted to the most challenging combinations in the computational spectrum, namely, large-scale entity counts at moderate to high levels of fidelity. Recent developments in furthering the state-of-the-art in these challenging cases are outlined. A case study of large-scale agent simulation is provided in simulating large numbers (millions) of social entities at real-time speeds on inexpensive hardware. Recent computational results are identified that highlight the potential of modern high-end computing platforms to push the envelope with respect to speed, scale and fidelity of social system simulations. Finally, the problem of shielding the modeler or domain expert from the complex computational aspects is discussed and a few potential solution approaches are identified.

  7. Exploring cooperation and competition using agent-based modeling

    PubMed Central

    Elliott, Euel; Kiel, L. Douglas

    2002-01-01

    Agent-based modeling enhances our capacity to model competitive and cooperative behaviors at both the individual and group levels of analysis. Models presented in these proceedings produce consistent results regarding the relative fragility of cooperative regimes among agents operating under diverse rules. These studies also show how competition and cooperation may generate change at both the group and societal level. Agent-based simulation of competitive and cooperative behaviors may reveal the greatest payoff to social science research of all agent-based modeling efforts because of the need to better understand the dynamics of these behaviors in an increasingly interconnected world. PMID:12011396

  8. [Ajoene the main active compound of garlic (Allium sativum): a new antifungal agent].

    PubMed

    Ledezma, Eliades; Apitz-Castro, Rafael

    2006-06-01

    The curative properties of garlic in medicine have been known for a long time. But, it was only in the last three decades when garlic properties were seriously investigated confirming its potential as therapeutic agent. Allicin, ajoene, thiosulfinates and a wide range of other organosulphurate compounds, are known to be the constituents linked to the garlic properties. Regarding the biochemical properties of these compounds, ajoene [(E,Z)-4,5,9 Trithiadodeca 1,6,11 Triene 9-oxide] is stable in water, and it can be obtained by chemical synthesis. There is evidence that some of the garlic constituents exert a wide variety of effects on different biological systems. However, ajoene is the garlic compound related to more biological activities, as showed in in vitro and in vivo systems. Those studies found that ajoene has antithrombotic, anti-tumoral,antifungal, and antiparasitic effects. This study deals with a recently described antifungal property of ajoene, and its potential use in clinical trails to treat several fungal infections.

  9. Clinical Strategies and Animal Models for Developing Senolytic Agents

    PubMed Central

    Kirkland, James L.; Tchkonia, Tamara

    2014-01-01

    Aging is associated with increasing predisposition to multiple chronic diseases. One fundamental aging process that is often operative at sites of the pathology underlying chronic age-related diseases is cellular senescence. Small molecule senolytic agents are being developed. For successful drug development: 1) appropriate animal models of human age-related diseases need to be devised. 2) Models have to be made in which it can be proven that beneficial phenotypic effects are actually caused through clearing senescent cells by putative senolytic agents, as opposed to “off-target” effects of these agents on non-senescent cells. 3) Models are needed to test efficacy of drugs and to uncover potential side effects of senolytic agents. Development of the optimal animal models and clinical trial paradigms for senolytic agents warrants an intensive effort, since senolytic agents, if successful in delaying, preventing, alleviating, or reversing age-related diseases as a group would be transformative. PMID:25446976

  10. Multi-agent Reinforcement Learning Model for Effective Action Selection

    NASA Astrophysics Data System (ADS)

    Youk, Sang Jo; Lee, Bong Keun

    Reinforcement learning is a sub area of machine learning concerned with how an agent ought to take actions in an environment so as to maximize some notion of long-term reward. In the case of multi-agent, especially, which state space and action space gets very enormous in compared to single agent, so it needs to take most effective measure available select the action strategy for effective reinforcement learning. This paper proposes a multi-agent reinforcement learning model based on fuzzy inference system in order to improve learning collect speed and select an effective action in multi-agent. This paper verifies an effective action select strategy through evaluation tests based on Robocop Keep away which is one of useful test-beds for multi-agent. Our proposed model can apply to evaluate efficiency of the various intelligent multi-agents and also can apply to strategy and tactics of robot soccer system.

  11. In Vitro and In Vivo Studies of Non-Platinum-Based Halogenated Compounds as Potent Antitumor Agents for Natural Targeted Chemotherapy of Cancers.

    PubMed

    Lu, Qing-Bin; Zhang, Qin-Rong; Ou, Ning; Wang, Chun-Rong; Warrington, Jenny

    2015-06-01

    Based on a molecular-mechanism-based anticancer drug discovery program enabled by an innovative femtomedicine approach, we have found a previously unknown class of non-platinum-based halogenated molecules (called FMD compounds) as potent antitumor agents for effective treatment of cancers. Here, we present in vitro and in vivo studies of the compounds for targeted chemotherapy of cervical, breast, ovarian, and lung cancers. Our results show that these FMD agents led to DNA damage, cell cycle arrest in the S phase, and apoptosis in cancer cells. We also observed that such a FMD compound caused an increase of reduced glutathione (GSH, an endogenous antioxidant) levels in human normal cells, while it largely depleted GSH in cancer cells. We correspondingly found that these FMD agents exhibited no or little toxicity toward normal cells/tissues, while causing significant cytotoxicity against cancer cells, as well as suppression and delay in tumor growth in mouse xenograft models of cervical, ovarian, breast and lung cancers. These compounds are therefore a previously undiscovered class of potent antitumor agents that can be translated into clinical trials for natural targeted chemotherapy of multiple cancers.

  12. In Vitro and In Vivo Studies of Non-Platinum-Based Halogenated Compounds as Potent Antitumor Agents for Natural Targeted Chemotherapy of Cancers

    PubMed Central

    Lu, Qing-Bin; Zhang, Qin-Rong; Ou, Ning; Wang, Chun-Rong; Warrington, Jenny

    2015-01-01

    Based on a molecular-mechanism-based anticancer drug discovery program enabled by an innovative femtomedicine approach, we have found a previously unknown class of non-platinum-based halogenated molecules (called FMD compounds) as potent antitumor agents for effective treatment of cancers. Here, we present in vitro and in vivo studies of the compounds for targeted chemotherapy of cervical, breast, ovarian, and lung cancers. Our results show that these FMD agents led to DNA damage, cell cycle arrest in the S phase, and apoptosis in cancer cells. We also observed that such a FMD compound caused an increase of reduced glutathione (GSH, an endogenous antioxidant) levels in human normal cells, while it largely depleted GSH in cancer cells. We correspondingly found that these FMD agents exhibited no or little toxicity toward normal cells/tissues, while causing significant cytotoxicity against cancer cells, as well as suppression and delay in tumor growth in mouse xenograft models of cervical, ovarian, breast and lung cancers. These compounds are therefore a previously undiscovered class of potent antitumor agents that can be translated into clinical trials for natural targeted chemotherapy of multiple cancers. PMID:26351651

  13. [Vanadium compounds--a new class of therapeutic agents for the treatment of diabetes mellitus].

    PubMed

    Beliaeva, N F; Gorodetskiĭ, V K; Tochilkin, A I; Golubev, M A; Semenova, N V; Kovel'man, I R

    2000-01-01

    Vanadium compounds as insulin mimics with promising therapeutic properties are reviewed. The biological effects of both inorganic forms of vanadium and vanadyl organic complexes are decried for various animal models. These effects include hypoglycemic and insulin reserve actions, insulin sensitivity enhance, cholesterol lowering and other manifestations. The effectiveness of vanadium compounds in diabetes treatment is confirmed with clinical trials. The possible mechanisms of insulin-like effects of vanadium are discussed. The various nutritional supplements for patients with diabetes mellitus including vanadium-contained used in Russia and abroad are also considered.

  14. Radiohalogen-labeled imaging agents. 3. Compounds for measurement of brain blood flow by emission tomography

    SciTech Connect

    Sargent, T.; Shulgin, A.T.; Mathis, C.A.

    1984-08-01

    The radioiodine-labeled amines currently available as brain-imaging agents, based on our previous work and that of others, are prepared either by exchange labeling or by direct iodination of a protected intermediate. The intrinsic slowness of these processes limits their potential for use with the positron-emitting 122I, as it has a half-life of only 3.6 min. This isotope has advantages of a low dose to the patient and availability from a generator containing the parent 20-h 122Xe. To develop a radiopharmaceutical in which 122I could be utilized, we prepared a number of secondary and tertiary amines (maintaining the 2,5-dimethoxy substitution pattern which allows direct iodination at the 4-position) with 131I. The organ distributions of these compounds were studied, and the best properties were found in the N,N-dimethyl homologue (2,5-dimethoxy-N,N-dimethyl-4-iodoamphetamine). This compound was successfully synthesized in a matter of seconds, with a chemical yield and radioactive purity both in excess of 90% and an incorporation efficiency of radioiodine of about 40%.

  15. Agent-Based Modeling of Growth Processes

    ERIC Educational Resources Information Center

    Abraham, Ralph

    2014-01-01

    Growth processes abound in nature, and are frequently the target of modeling exercises in the sciences. In this article we illustrate an agent-based approach to modeling, in the case of a single example from the social sciences: bullying.

  16. Volatile Organic Compounds from Native Potato-associated Pseudomonas as Potential Anti-oomycete Agents

    PubMed Central

    De Vrieze, Mout; Pandey, Piyush; Bucheli, Thomas D.; Varadarajan, Adithi R.; Ahrens, Christian H.; Weisskopf, Laure; Bailly, Aurélien

    2015-01-01

    The plant kingdom represents a prominent biodiversity island for microbes that associate with the below- or aboveground organs of vegetal species. Both the root and the leaf represent interfaces where dynamic biological interactions influence plant life. Beside well-studied communication strategies based on soluble compounds and protein effectors, bacteria were recently shown to interact both with host plants and other microbial species through the emissions of volatile organic compounds (VOCs). Focusing on the potato late blight-causing agent Phytophthora infestans, this work addresses the potential role of the bacterial volatilome in suppressing plant diseases. In a previous study, we isolated and identified a large collection of strains with anti-Phytophthora potential from both the phyllosphere and the rhizosphere of potato. Here we report the characterization and quantification of their emissions of biogenic volatiles, comparing 16 Pseudomonas strains differing in (i) origin of isolation (phyllosphere vs. rhizosphere), (ii) in vitro inhibition of P. infestans growth and sporulation behavior, and (iii) protective effects against late blight on potato leaf disks. We systematically tested the pharmacological inhibitory activity of core and strain-specific single compounds against P. infestans mycelial growth and sporangial behavior in order to identify key effective candidate molecules present in the complex natural VOCs blends. We envisage the plant bacterial microbiome as a reservoir for functional VOCs and establish the basis for finding the primary enzymatic toolset that enables the production of active components of the volatile bouquet in plant-associated bacteria. Comprehension of these functional interspecies interactions will open perspectives for the sustainable control of plant diseases in forthcoming agriculture. PMID:26635763

  17. The fractional volatility model: An agent-based interpretation

    NASA Astrophysics Data System (ADS)

    Vilela Mendes, R.

    2008-06-01

    Based on the criteria of mathematical simplicity and consistency with empirical market data, a model with volatility driven by fractional noise has been constructed which provides a fairly accurate mathematical parametrization of the data. Here, some features of the model are reviewed and extended to account for leverage effects. Using agent-based models, one tries to find which agent strategies and (or) properties of the financial institutions might be responsible for the features of the fractional volatility model.

  18. Complex dynamics of a nonlinear voter model with contrarian agents

    SciTech Connect

    Tanabe, Shoma; Masuda, Naoki

    2013-12-15

    We investigate mean-field dynamics of a nonlinear opinion formation model with congregator and contrarian agents. Each agent assumes one of the two possible states. Congregators imitate the state of other agents with a rate that increases with the number of other agents in the opposite state, as in the linear voter model and nonlinear majority voting models. Contrarians flip the state with a rate that increases with the number of other agents in the same state. The nonlinearity controls the strength of the majority voting and is used as a main bifurcation parameter. We show that the model undergoes a rich bifurcation scenario comprising the egalitarian equilibrium, two symmetric lopsided equilibria, limit cycle, and coexistence of different types of stable equilibria with intertwining attractive basins.

  19. Agent based modeling of the coevolution of hostility and pacifism

    NASA Astrophysics Data System (ADS)

    Dalmagro, Fermin; Jimenez, Juan

    2015-01-01

    We propose a model based on a population of agents whose states represent either hostile or peaceful behavior. Randomly selected pairs of agents interact according to a variation of the Prisoners Dilemma game, and the probabilities that the agents behave aggressively or not are constantly updated by the model so that the agents that remain in the game are those with the highest fitness. We show that the population of agents oscillate between generalized conflict and global peace, without either reaching a stable state. We then use this model to explain some of the emergent behaviors in collective conflicts, by comparing the simulated results with empirical data obtained from social systems. In particular, using public data reports we show how the model precisely reproduces interesting quantitative characteristics of diverse types of armed conflicts, public protests, riots and strikes.

  20. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    SciTech Connect

    Not Available

    1991-10-02

    The objective of this project was the synthesis of one pound of a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. Since this compound was an unreported compound, this effort also required the development of a synthetic route to this compound (including routes to the unique and unreported intermediates leading to its synthesis).

  1. Verifying Multi-Agent Systems via Unbounded Model Checking

    NASA Technical Reports Server (NTRS)

    Kacprzak, M.; Lomuscio, A.; Lasica, T.; Penczek, W.; Szreter, M.

    2004-01-01

    We present an approach to the problem of verification of epistemic properties in multi-agent systems by means of symbolic model checking. In particular, it is shown how to extend the technique of unbounded model checking from a purely temporal setting to a temporal-epistemic one. In order to achieve this, we base our discussion on interpreted systems semantics, a popular semantics used in multi-agent systems literature. We give details of the technique and show how it can be applied to the well known train, gate and controller problem. Keywords: model checking, unbounded model checking, multi-agent systems

  2. Predictive Modeling of Estrogen Receptor Binding Agents Using Advanced Cheminformatics Tools and Massive Public Data

    PubMed Central

    Ribay, Kathryn; Kim, Marlene T.; Wang, Wenyi; Pinolini, Daniel; Zhu, Hao

    2016-01-01

    Estrogen receptors (ERα) are a critical target for drug design as well as a potential source of toxicity when activated unintentionally. Thus, evaluating potential ERα binding agents is critical in both drug discovery and chemical toxicity areas. Using computational tools, e.g., Quantitative Structure-Activity Relationship (QSAR) models, can predict potential ERα binding agents before chemical synthesis. The purpose of this project was to develop enhanced predictive models of ERα binding agents by utilizing advanced cheminformatics tools that can integrate publicly available bioassay data. The initial ERα binding agent data set, consisting of 446 binders and 8307 non-binders, was obtained from the Tox21 Challenge project organized by the NIH Chemical Genomics Center (NCGC). After removing the duplicates and inorganic compounds, this data set was used to create a training set (259 binders and 259 non-binders). This training set was used to develop QSAR models using chemical descriptors. The resulting models were then used to predict the binding activity of 264 external compounds, which were available to us after the models were developed. The cross-validation results of training set [Correct Classification Rate (CCR) = 0.72] were much higher than the external predictivity of the unknown compounds (CCR = 0.59). To improve the conventional QSAR models, all compounds in the training set were used to search PubChem and generate a profile of their biological responses across thousands of bioassays. The most important bioassays were prioritized to generate a similarity index that was used to calculate the biosimilarity score between each two compounds. The nearest neighbors for each compound within the set were then identified and its ERα binding potential was predicted by its nearest neighbors in the training set. The hybrid model performance (CCR = 0.94 for cross validation; CCR = 0.68 for external prediction) showed significant improvement over the original QSAR

  3. Predictive Modeling of Estrogen Receptor Binding Agents Using Advanced Cheminformatics Tools and Massive Public Data

    PubMed Central

    Ribay, Kathryn; Kim, Marlene T.; Wang, Wenyi; Pinolini, Daniel; Zhu, Hao

    2016-01-01

    Estrogen receptors (ERα) are a critical target for drug design as well as a potential source of toxicity when activated unintentionally. Thus, evaluating potential ERα binding agents is critical in both drug discovery and chemical toxicity areas. Using computational tools, e.g., Quantitative Structure-Activity Relationship (QSAR) models, can predict potential ERα binding agents before chemical synthesis. The purpose of this project was to develop enhanced predictive models of ERα binding agents by utilizing advanced cheminformatics tools that can integrate publicly available bioassay data. The initial ERα binding agent data set, consisting of 446 binders and 8307 non-binders, was obtained from the Tox21 Challenge project organized by the NIH Chemical Genomics Center (NCGC). After removing the duplicates and inorganic compounds, this data set was used to create a training set (259 binders and 259 non-binders). This training set was used to develop QSAR models using chemical descriptors. The resulting models were then used to predict the binding activity of 264 external compounds, which were available to us after the models were developed. The cross-validation results of training set [Correct Classification Rate (CCR) = 0.72] were much higher than the external predictivity of the unknown compounds (CCR = 0.59). To improve the conventional QSAR models, all compounds in the training set were used to search PubChem and generate a profile of their biological responses across thousands of bioassays. The most important bioassays were prioritized to generate a similarity index that was used to calculate the biosimilarity score between each two compounds. The nearest neighbors for each compound within the set were then identified and its ERα binding potential was predicted by its nearest neighbors in the training set. The hybrid model performance (CCR = 0.94 for cross validation; CCR = 0.68 for external prediction) showed significant improvement over the original QSAR

  4. Evaluation of the benefit of the bispyridinium compound MB327 for the antidotal treatment of nerve agent-poisoned mice.

    PubMed

    Kassa, Jiri; Pohanka, Miroslav; Timperley, Christopher M; Bird, Mike; Green, A Christopher; Tattersall, John E H

    2016-06-01

    The potency of the bispyridinium non-oxime compound MB327 [1,1'-(propane-1,3-diyl)bis(4-tert-butylpyridinium) diiodide] to increase the therapeutic efficacy of the standard antidotal treatment (atropine in combination with an oxime) of acute poisoning with organophosphorus nerve agents was studied in vivo. The therapeutic efficacy of atropine alone - or atropine in combination with an oxime, MB327, or both an oxime and MB237 - was evaluated by the determination of LD50 values of several nerve agents (tabun, sarin and soman) in mice with and without treatment. The addition of MB327 increased the therapeutic efficacy of atropine alone, and atropine in combination with an oxime, against all three nerve agents, although differences in the LD50 values only reached statistical significance for sarin. In conclusion, the addition of the compound MB327 to the standard antidotal treatment of acute poisonings with nerve agents was beneficial regardless of the chemical structure of the nerve agent, although at the dose employed, MB327 in combination with atropine, or atropine and an oxime, provided only a modest increase in protection ratio. These results from mice, and previous ones from guinea-pigs, provide consistent evidence for additional, albeit modest, efficacy resulting from the inclusion of the antinicotinic compound MB327 in standard antidotal therapy. Given the typically steep probit slope for the dose-lethality relationship for nerve agents, such modest increases in protection ratio could provide significant survival benefit.

  5. Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants.

    PubMed

    Ntie-Kang, Fidele; Simoben, Conrad Veranso; Karaman, Berin; Ngwa, Valery Fuh; Judson, Philip Neville; Sippl, Wolfgang; Mbaze, Luc Meva'a

    2016-01-01

    Molecular modeling has been employed in the search for lead compounds of chemotherapy to fight cancer. In this study, pharmacophore models have been generated and validated for use in virtual screening protocols for eight known anticancer drug targets, including tyrosine kinase, protein kinase B β, cyclin-dependent kinase, protein farnesyltransferase, human protein kinase, glycogen synthase kinase, and indoleamine 2,3-dioxygenase 1. Pharmacophore models were validated through receiver operating characteristic and Güner-Henry scoring methods, indicating that several of the models generated could be useful for the identification of potential anticancer agents from natural product databases. The validated pharmacophore models were used as three-dimensional search queries for virtual screening of the newly developed AfroCancer database (~400 compounds from African medicinal plants), along with the Naturally Occurring Plant-based Anticancer Compound-Activity-Target dataset (comprising ~1,500 published naturally occurring plant-based compounds from around the world). Additionally, an in silico assessment of toxicity of the two datasets was carried out by the use of 88 toxicity end points predicted by the Lhasa's expert knowledge-based system (Derek), showing that only an insignificant proportion of the promising anticancer agents would be likely showing high toxicity profiles. A diversity study of the two datasets, carried out using the analysis of principal components from the most important physicochemical properties often used to access drug-likeness of compound datasets, showed that the two datasets do not occupy the same chemical space. PMID:27445461

  6. Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants

    PubMed Central

    Ntie-Kang, Fidele; Simoben, Conrad Veranso; Karaman, Berin; Ngwa, Valery Fuh; Judson, Philip Neville; Sippl, Wolfgang; Mbaze, Luc Meva’a

    2016-01-01

    Molecular modeling has been employed in the search for lead compounds of chemotherapy to fight cancer. In this study, pharmacophore models have been generated and validated for use in virtual screening protocols for eight known anticancer drug targets, including tyrosine kinase, protein kinase B β, cyclin-dependent kinase, protein farnesyltransferase, human protein kinase, glycogen synthase kinase, and indoleamine 2,3-dioxygenase 1. Pharmacophore models were validated through receiver operating characteristic and Güner–Henry scoring methods, indicating that several of the models generated could be useful for the identification of potential anticancer agents from natural product databases. The validated pharmacophore models were used as three-dimensional search queries for virtual screening of the newly developed AfroCancer database (~400 compounds from African medicinal plants), along with the Naturally Occurring Plant-based Anticancer Compound-Activity-Target dataset (comprising ~1,500 published naturally occurring plant-based compounds from around the world). Additionally, an in silico assessment of toxicity of the two datasets was carried out by the use of 88 toxicity end points predicted by the Lhasa’s expert knowledge-based system (Derek), showing that only an insignificant proportion of the promising anticancer agents would be likely showing high toxicity profiles. A diversity study of the two datasets, carried out using the analysis of principal components from the most important physicochemical properties often used to access drug-likeness of compound datasets, showed that the two datasets do not occupy the same chemical space. PMID:27445461

  7. A CSP-Based Agent Modeling Framework for the Cougaar Agent-Based Architecture

    NASA Technical Reports Server (NTRS)

    Gracanin, Denis; Singh, H. Lally; Eltoweissy, Mohamed; Hinchey, Michael G.; Bohner, Shawn A.

    2005-01-01

    Cognitive Agent Architecture (Cougaar) is a Java-based architecture for large-scale distributed agent-based applications. A Cougaar agent is an autonomous software entity with behaviors that represent a real-world entity (e.g., a business process). A Cougaar-based Model Driven Architecture approach, currently under development, uses a description of system's functionality (requirements) to automatically implement the system in Cougaar. The Communicating Sequential Processes (CSP) formalism is used for the formal validation of the generated system. Two main agent components, a blackboard and a plugin, are modeled as CSP processes. A set of channels represents communications between the blackboard and individual plugins. The blackboard is represented as a CSP process that communicates with every agent in the collection. The developed CSP-based Cougaar modeling framework provides a starting point for a more complete formal verification of the automatically generated Cougaar code. Currently it is used to verify the behavior of an individual agent in terms of CSP properties and to analyze the corresponding Cougaar society.

  8. Agent Model Development for Assessing Climate-Induced Geopolitical Instability.

    SciTech Connect

    Boslough, Mark B.; Backus, George A.

    2005-12-01

    We present the initial stages of development of new agent-based computational methods to generate and test hypotheses about linkages between environmental change and international instability. This report summarizes the first year's effort of an originally proposed three-year Laboratory Directed Research and Development (LDRD) project. The preliminary work focused on a set of simple agent-based models and benefited from lessons learned in previous related projects and case studies of human response to climate change and environmental scarcity. Our approach was to define a qualitative model using extremely simple cellular agent models akin to Lovelock's Daisyworld and Schelling's segregation model. Such models do not require significant computing resources, and users can modify behavior rules to gain insights. One of the difficulties in agent-based modeling is finding the right balance between model simplicity and real-world representation. Our approach was to keep agent behaviors as simple as possible during the development stage (described herein) and to ground them with a realistic geospatial Earth system model in subsequent years. This work is directed toward incorporating projected climate data--including various C02 scenarios from the Intergovernmental Panel on Climate Change (IPCC) Third Assessment Report--and ultimately toward coupling a useful agent-based model to a general circulation model.3

  9. First-in-class cardiolipin-protective compound as a therapeutic agent to restore mitochondrial bioenergetics

    PubMed Central

    Szeto, Hazel H

    2014-01-01

    A decline in energy is common in aging, and the restoration of mitochondrial bioenergetics may offer a common approach for the treatment of numerous age-associated diseases. Cardiolipin is a unique phospholipid that is exclusively expressed on the inner mitochondrial membrane where it plays an important structural role in cristae formation and the organization of the respiratory complexes into supercomplexes for optimal oxidative phosphorylation. The interaction between cardiolipin and cytochrome c determines whether cytochrome c acts as an electron carrier or peroxidase. Cardiolipin peroxidation and depletion have been reported in a variety of pathological conditions associated with energy deficiency, and cardiolipin has been identified as a target for drug development. This review focuses on the discovery and development of the first cardiolipin-protective compound as a therapeutic agent. SS-31 is a member of the Szeto-Schiller (SS) peptides known to selectively target the inner mitochondrial membrane. SS-31 binds selectively to cardiolipin via electrostatic and hydrophobic interactions. By interacting with cardiolipin, SS-31 prevents cardiolipin from converting cytochrome c into a peroxidase while protecting its electron carrying function. As a result, SS-31 protects the structure of mitochondrial cristae and promotes oxidative phosphorylation. SS-31 represents a new class of compounds that can recharge the cellular powerhouse and restore bioenergetics. Extensive animal studies have shown that targeting such a fundamental mechanism can benefit highly complex diseases that share a common pathogenesis of bioenergetics failure. This review summarizes the mechanisms of action and therapeutic potential of SS-31 and provides an update of its clinical development programme. LINKED ARTICLES This article is part of a themed issue on Mitochondrial Pharmacology: Energy, Injury & Beyond. To view the other articles in this issue visit http://dx.doi.org/10.1111/bph.2014

  10. AGENT-BASED MODELS IN EMPIRICAL SOCIAL RESEARCH*

    PubMed Central

    Bruch, Elizabeth; Atwell, Jon

    2014-01-01

    Agent-based modeling has become increasingly popular in recent years, but there is still no codified set of recommendations or practices for how to use these models within a program of empirical research. This article provides ideas and practical guidelines drawn from sociology, biology, computer science, epidemiology, and statistics. We first discuss the motivations for using agent-based models in both basic science and policy-oriented social research. Next, we provide an overview of methods and strategies for incorporating data on behavior and populations into agent-based models, and review techniques for validating and testing the sensitivity of agent-based models. We close with suggested directions for future research. PMID:25983351

  11. Molecular Modeling Approaches to Study the Binding Mode on Tubulin of Microtubule Destabilizing and Stabilizing Agents

    NASA Astrophysics Data System (ADS)

    Botta, Maurizio; Forli, Stefano; Magnani, Matteo; Manetti, Fabrizio

    Tubulin targeting agents constitute an important class of anticancer drugs. By acting either as microtubule stabilizers or destabilizers, they disrupt microtubule dynamics, thus inducing mitotic arrest and, ultimately, cell death by apoptosis. Three different binding sites, whose exact location on tubulin has been experimentally detected, have been identified so far for antimitotic compound targeting microtubules, namely the taxoid, the colchicine and the vinka alkaloid binding site. A number of ligand- and structure-based molecular modeling studies in this field has been reported over the years, aimed at elucidating the binding modes of both stabilizing and destabilizing agent, as well as the molecular features responsible for their efficacious interaction with tubulin. Such studies are described in this review, focusing on information provided by different modeling approaches on the structural determinants of antitubulin agents and the interactions with the binding pockets on tubulin emerged as fundamental for antitumor activity.To describe molecular modeling approaches applied to date to molecules known to bind microtubules, this paper has been divided into two main parts: microtubule destabilizing (Part 1) and stabilizing (Part 2) agents. The first part includes structure-based and ligand-based approaches to study molecules targeting colchicine (1.1) and vinca alkaloid (1.2) binding sites, respectively. In the second part, the studies performed on microtubule-stabilizing antimitotic agents (MSAA) are described. Starting from the first representative compound of this class, paclitaxel, molecular modeling studies (quantitative structure-activity relationships - QSAR - and structure-based approaches), performed on natural compounds acting with the same mechanism of action and temptative common pharmacophoric hypotheses for all of these compounds, are reported.

  12. Agent Models for Self-Motivated Home-Assistant Bots

    NASA Astrophysics Data System (ADS)

    Merrick, Kathryn; Shafi, Kamran

    2010-01-01

    Modern society increasingly relies on technology to support everyday activities. In the past, this technology has focused on automation, using computer technology embedded in physical objects. More recently, there is an expectation that this technology will not just embed reactive automation, but also embed intelligent, proactive automation in the environment. That is, there is an emerging desire for novel technologies that can monitor, assist, inform or entertain when required, and not just when requested. This paper presents three self-motivated, home-assistant bot applications using different self-motivated agent models. Self-motivated agents use a computational model of motivation to generate goals proactively. Technologies based on self-motivated agents can thus respond autonomously and proactively to stimuli from their environment. Three prototypes of different self-motivated agent models, using different computational models of motivation, are described to demonstrate these concepts.

  13. Ferulic acid-carbazole hybrid compounds: Combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.

    PubMed

    Fang, Lei; Chen, Mohao; Liu, Zhikun; Fang, Xubin; Gou, Shaohua; Chen, Li

    2016-02-15

    In order to search for novel multifunctional anti-Alzheimer agents, a series of ferulic acid-carbazole hybrid compounds were designed and synthesized. Ellman's assay revealed that the hybrid compounds showed moderate to potent inhibitory activity against the cholinesterases. Particularly, the AChE inhibition potency of compound 5k (IC50 1.9μM) was even 5-fold higher than that of galantamine. In addition, the target compounds showed pronounced antioxidant ability and neuroprotective property, especially against the ROS-induced toxicity. Notably, the neuroprotective effect of 5k was obviously superior to that of the mixture of ferulic acid and carbazole, indicating the therapeutic effect of the hybrid compound is better than the combination administration of the corresponding mixture.

  14. Ferulic acid-carbazole hybrid compounds: Combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.

    PubMed

    Fang, Lei; Chen, Mohao; Liu, Zhikun; Fang, Xubin; Gou, Shaohua; Chen, Li

    2016-02-15

    In order to search for novel multifunctional anti-Alzheimer agents, a series of ferulic acid-carbazole hybrid compounds were designed and synthesized. Ellman's assay revealed that the hybrid compounds showed moderate to potent inhibitory activity against the cholinesterases. Particularly, the AChE inhibition potency of compound 5k (IC50 1.9μM) was even 5-fold higher than that of galantamine. In addition, the target compounds showed pronounced antioxidant ability and neuroprotective property, especially against the ROS-induced toxicity. Notably, the neuroprotective effect of 5k was obviously superior to that of the mixture of ferulic acid and carbazole, indicating the therapeutic effect of the hybrid compound is better than the combination administration of the corresponding mixture. PMID:26795115

  15. A Cybernetic Approach to the Modeling of Agent Communities

    NASA Technical Reports Server (NTRS)

    Truszkowski, Walt; Karlin, Jay

    2000-01-01

    In an earlier paper [1] examples of agent technology in a NASA context were presented. Both groundbased and space-based applications were addressed. This paper continues the discussion of one aspect of the Goddard Space Flight Center's continuing efforts to develop a community of agents that can support both ground-based and space-based systems autonomy. The paper focuses on an approach to agent-community modeling based on the theory of viable systems developed by Stafford Beer. It gives the status of an initial attempt to capture some of the agent-community behaviors in a viable system context. This paper is expository in nature and focuses on a discussion of the modeling of some of the underlying concepts and infrastructure that will serve as the basis of more detailed investigative work into the behavior of agent communities. The paper is organized as follows. First, a general introduction to agent community requirements is presented. Secondly, a brief introduction to the cybernetic concept of a viable system is given. This concept forms the foundation of the modeling approach. Then the concept of an agent community is modeled in the cybernetic context.

  16. Techniques and Issues in Agent-Based Modeling Validation

    SciTech Connect

    Pullum, Laura L; Cui, Xiaohui

    2012-01-01

    Validation of simulation models is extremely important. It ensures that the right model has been built and lends confidence to the use of that model to inform critical decisions. Agent-based models (ABM) have been widely deployed in different fields for studying the collective behavior of large numbers of interacting agents. However, researchers have only recently started to consider the issues of validation. Compared to other simulation models, ABM has many differences in model development, usage and validation. An ABM is inherently easier to build than a classical simulation, but more difficult to describe formally since they are closer to human cognition. Using multi-agent models to study complex systems has attracted criticisms because of the challenges involved in their validation [1]. In this report, we describe the challenge of ABM validation and present a novel approach we recently developed for an ABM system.

  17. Agent-based modeling and simulation Part 3 : desktop ABMS.

    SciTech Connect

    Macal, C. M.; North, M. J.; Decision and Information Sciences

    2007-01-01

    Agent-based modeling and simulation (ABMS) is a new approach to modeling systems comprised of autonomous, interacting agents. ABMS promises to have far-reaching effects on the way that businesses use computers to support decision-making and researchers use electronic laboratories to support their research. Some have gone so far as to contend that ABMS 'is a third way of doing science,' in addition to traditional deductive and inductive reasoning (Axelrod 1997b). Computational advances have made possible a growing number of agent-based models across a variety of application domains. Applications range from modeling agent behavior in the stock market, supply chains, and consumer markets, to predicting the spread of epidemics, the threat of bio-warfare, and the factors responsible for the fall of ancient civilizations. This tutorial describes the theoretical and practical foundations of ABMS, identifies toolkits and methods for developing agent models, and illustrates the development of a simple agent-based model of shopper behavior using spreadsheets.

  18. A New Method of Comparing Forcing Agents in Climate Models

    SciTech Connect

    Kravitz, Benjamin S.; MacMartin, Douglas; Rasch, Philip J.; Jarvis, Andrew

    2015-10-14

    We describe a new method of comparing different climate forcing agents (e.g., CO2, CH4, and solar irradiance) that avoids many of the ambiguities introduced by temperature-related climate feedbacks. This is achieved by introducing an explicit feedback loop external to the climate model that adjusts one forcing agent to balance another while keeping global mean surface temperature constant. Compared to current approaches, this method has two main advantages: (i) the need to define radiative forcing is bypassed and (ii) by maintaining roughly constant global mean temperature, the effects of state dependence on internal feedback strengths are minimized. We demonstrate this approach for several different forcing agents and derive the relationships between these forcing agents in two climate models; comparisons between forcing agents are highly linear in concordance with predicted functional forms. Transitivity of the relationships between the forcing agents appears to hold within a wide range of forcing. The relationships between the forcing agents obtained from this method are consistent across both models but differ from relationships that would be obtained from calculations of radiative forcing, highlighting the importance of controlling for surface temperature feedback effects when separating radiative forcing and climate response.

  19. A physical data model for fields and agents

    NASA Astrophysics Data System (ADS)

    de Jong, Kor; de Bakker, Merijn; Karssenberg, Derek

    2016-04-01

    Two approaches exist in simulation modeling: agent-based and field-based modeling. In agent-based (or individual-based) simulation modeling, the entities representing the system's state are represented by objects, which are bounded in space and time. Individual objects, like an animal, a house, or a more abstract entity like a country's economy, have properties representing their state. In an agent-based model this state is manipulated. In field-based modeling, the entities representing the system's state are represented by fields. Fields capture the state of a continuous property within a spatial extent, examples of which are elevation, atmospheric pressure, and water flow velocity. With respect to the technology used to create these models, the domains of agent-based and field-based modeling have often been separate worlds. In environmental modeling, widely used logical data models include feature data models for point, line and polygon objects, and the raster data model for fields. Simulation models are often either agent-based or field-based, even though the modeled system might contain both entities that are better represented by individuals and entities that are better represented by fields. We think that the reason for this dichotomy in kinds of models might be that the traditional object and field data models underlying those models are relatively low level. We have developed a higher level conceptual data model for representing both non-spatial and spatial objects, and spatial fields (De Bakker et al. 2016). Based on this conceptual data model we designed a logical and physical data model for representing many kinds of data, including the kinds used in earth system modeling (e.g. hydrological and ecological models). The goal of this work is to be able to create high level code and tools for the creation of models in which entities are representable by both objects and fields. Our conceptual data model is capable of representing the traditional feature data

  20. Flash vacuum pyrolysis of lignin model compounds

    SciTech Connect

    Cooney, M.J.; Britt, P.F.; Buchanan, A.C. III

    1997-03-01

    Despite the extensive research into the pyrolysis of lignin, the underlying chemical reactions that lead to product formation are poorly understood. Detailed mechanistic studies on the pyrolysis of biomass and lignin under conditions relevant to current process conditions could provide insight into utilizing this renewable resource for the production of chemicals and fuel. Currently, flash or fast pyrolysis is the most promising process to maximize the yields of liquid products (up to 80 wt %) from biomass by rapidly heating the substrate to moderate temperatures, typically 500{degrees}C, for short residence times, typically less than two seconds. To provide mechanistic insight into the primary reaction pathways under process relevant conditions, we are investigating the flash vacuum pyrolysis (FVP) of lignin model compounds that contain a {beta}-ether. linkage and {alpha}- or {gamma}-alcohol, which are key structural elements in lignin. The dominant products from the FVP of PhCH{sub 2}CH{sub 2}OPh (PPE), PhC(OH)HCH{sub 2}OPh, and PhCH{sub 2}CH(CH{sub 2}OH)OPh at 500{degrees}C can be attributed to homolysis of the weakest bond in the molecule (C-O bond) or 1,2-elimination. Surprisingly, the hydroxy-substituent dramatically increases the decomposition of PPE. It is proposed that internal hydrogen bonding is accelerating the reaction.

  1. Evaluating Water Demand Using Agent-Based Modeling

    NASA Astrophysics Data System (ADS)

    Lowry, T. S.

    2004-12-01

    The supply and demand of water resources are functions of complex, inter-related systems including hydrology, climate, demographics, economics, and policy. To assess the safety and sustainability of water resources, planners often rely on complex numerical models that relate some or all of these systems using mathematical abstractions. The accuracy of these models relies on how well the abstractions capture the true nature of the systems interactions. Typically, these abstractions are based on analyses of observations and/or experiments that account only for the statistical mean behavior of each system. This limits the approach in two important ways: 1) It cannot capture cross-system disruptive events, such as major drought, significant policy change, or terrorist attack, and 2) it cannot resolve sub-system level responses. To overcome these limitations, we are developing an agent-based water resources model that includes the systems of hydrology, climate, demographics, economics, and policy, to examine water demand during normal and extraordinary conditions. Agent-based modeling (ABM) develops functional relationships between systems by modeling the interaction between individuals (agents), who behave according to a probabilistic set of rules. ABM is a "bottom-up" modeling approach in that it defines macro-system behavior by modeling the micro-behavior of individual agents. While each agent's behavior is often simple and predictable, the aggregate behavior of all agents in each system can be complex, unpredictable, and different than behaviors observed in mean-behavior models. Furthermore, the ABM approach creates a virtual laboratory where the effects of policy changes and/or extraordinary events can be simulated. Our model, which is based on the demographics and hydrology of the Middle Rio Grande Basin in the state of New Mexico, includes agent groups of residential, agricultural, and industrial users. Each agent within each group determines its water usage

  2. Evaluation of oxime efficacy in nerve agent poisoning: Development of a kinetic-based dynamic model

    SciTech Connect

    Worek, Franz . E-mail: FranzWorek@Bundeswehr.org; Szinicz, Ladislaus; Eyer, Peter; Thiermann, Horst

    2005-12-15

    The widespread use of organophosphorus compounds (OP) as pesticides and the repeated misuse of highly toxic OP as chemical warfare agents (nerve agents) emphasize the necessity for the development of effective medical countermeasures. Standard treatment with atropine and the established acetylcholinesterase (AChE) reactivators, obidoxime and pralidoxime, is considered to be ineffective with certain nerve agents due to low oxime effectiveness. From obvious ethical reasons only animal experiments can be used to evaluate new oximes as nerve agent antidotes. However, the extrapolation of data from animal to humans is hampered by marked species differences. Since reactivation of OP-inhibited AChE is considered to be the main mechanism of action of oximes, human erythrocyte AChE can be exploited to test the efficacy of new oximes. By combining enzyme kinetics (inhibition, reactivation, aging) with OP toxicokinetics and oxime pharmacokinetics a dynamic in vitro model was developed which allows the calculation of AChE activities at different scenarios. This model was validated with data from pesticide-poisoned patients and simulations were performed for intravenous and percutaneous nerve agent exposure and intramuscular oxime treatment using published data. The model presented may serve as a tool for defining effective oxime concentrations and for optimizing oxime treatment. In addition, this model can be useful for the development of meaningful therapeutic animal models.

  3. Cognitive Modeling for Agent-Based Simulation of Child Maltreatment

    NASA Astrophysics Data System (ADS)

    Hu, Xiaolin; Puddy, Richard

    This paper extends previous work to develop cognitive modeling for agent-based simulation of child maltreatment (CM). The developed model is inspired from parental efficacy, parenting stress, and the theory of planned behavior. It provides an explanatory, process-oriented model of CM and incorporates causality relationship and feedback loops from different factors in the social ecology in order for simulating the dynamics of CM. We describe the model and present simulation results to demonstrate the features of this model.

  4. Design, synthesis, molecular modeling, and biological evaluation of sulfanilamide-imines derivatives as potential anticancer agents.

    PubMed

    Mohamed, Sofian S; Tamer, Abdalkarem R; Bensaber, Salah M; Jaeda, Mousa I; Ermeli, Nouri B; Allafi, Aemen Ali; Mrema, Ibrahim A; Erhuma, Mabrouk; Hermann, Anton; Gbaj, Abdul M

    2013-09-01

    A series of sulfanilamide Schiff base derivatives (1 to 15) have been designed as potential antitubulin agents depending on the chemical structures of combretastatine A-4 and isoquinoline sulfamate (antimitotic agents under investigation). The designed compounds were synthesized by microwave chemical synthesis, their purity was confirmed by melting point and HPLC and chemical structures were determined by FT-IR, UV, and 1H and 13C-NMR spectroscopic techniques. The synthesized compounds have been docked in the colchicine binding site of β-tubulin using molecular modeling programs and the antitumor activities were screened on human breast and lung cancer cells by cell counting assay. Some tested compounds showed potent and selective activity against breast cancer (MCF-7) with IC50 range of 90 to 166 μM. With regarding broad-spectrum activity, compounds 4, 8, and 13 have shown potent antitumor activity against human breast and human lung cells with IC50 range of 96 to 140 μM. The obtained results suggest that the sulfanilamide Schiff base derivatives might potentially constitute an interesting novel class of anticancer agents, which deserve further studies. PMID:23708566

  5. Agent-based Modeling with MATSim for Hazards Evacuation Planning

    NASA Astrophysics Data System (ADS)

    Jones, J. M.; Ng, P.; Henry, K.; Peters, J.; Wood, N. J.

    2015-12-01

    Hazard evacuation planning requires robust modeling tools and techniques, such as least cost distance or agent-based modeling, to gain an understanding of a community's potential to reach safety before event (e.g. tsunami) arrival. Least cost distance modeling provides a static view of the evacuation landscape with an estimate of travel times to safety from each location in the hazard space. With this information, practitioners can assess a community's overall ability for timely evacuation. More information may be needed if evacuee congestion creates bottlenecks in the flow patterns. Dynamic movement patterns are best explored with agent-based models that simulate movement of and interaction between individual agents as evacuees through the hazard space, reacting to potential congestion areas along the evacuation route. The multi-agent transport simulation model MATSim is an agent-based modeling framework that can be applied to hazard evacuation planning. Developed jointly by universities in Switzerland and Germany, MATSim is open-source software written in Java and freely available for modification or enhancement. We successfully used MATSim to illustrate tsunami evacuation challenges in two island communities in California, USA, that are impacted by limited escape routes. However, working with MATSim's data preparation, simulation, and visualization modules in an integrated development environment requires a significant investment of time to develop the software expertise to link the modules and run a simulation. To facilitate our evacuation research, we packaged the MATSim modules into a single application tailored to the needs of the hazards community. By exposing the modeling parameters of interest to researchers in an intuitive user interface and hiding the software complexities, we bring agent-based modeling closer to practitioners and provide access to the powerful visual and analytic information that this modeling can provide.

  6. Adding ecosystem function to agent-based land use models

    PubMed Central

    Yadav, V.; Del Grosso, S.J.; Parton, W.J.; Malanson, G.P.

    2015-01-01

    The objective of this paper is to examine issues in the inclusion of simulations of ecosystem functions in agent-based models of land use decision-making. The reasons for incorporating these simulations include local interests in land fertility and global interests in carbon sequestration. Biogeochemical models are needed in order to calculate such fluxes. The Century model is described with particular attention to the land use choices that it can encompass. When Century is applied to a land use problem the combinatorial choices lead to a potentially unmanageable number of simulation runs. Century is also parameter-intensive. Three ways of including Century output in agent-based models, ranging from separately calculated look-up tables to agents running Century within the simulation, are presented. The latter may be most efficient, but it moves the computing costs to where they are most problematic. Concern for computing costs should not be a roadblock. PMID:26191077

  7. Model-Drive Architecture for Agent-Based Systems

    NASA Technical Reports Server (NTRS)

    Gradanin, Denis; Singh, H. Lally; Bohner, Shawn A.; Hinchey, Michael G.

    2004-01-01

    The Model Driven Architecture (MDA) approach uses a platform-independent model to define system functionality, or requirements, using some specification language. The requirements are then translated to a platform-specific model for implementation. An agent architecture based on the human cognitive model of planning, the Cognitive Agent Architecture (Cougaar) is selected for the implementation platform. The resulting Cougaar MDA prescribes certain kinds of models to be used, how those models may be prepared and the relationships of the different kinds of models. Using the existing Cougaar architecture, the level of application composition is elevated from individual components to domain level model specifications in order to generate software artifacts. The software artifacts generation is based on a metamodel. Each component maps to a UML structured component which is then converted into multiple artifacts: Cougaar/Java code, documentation, and test cases.

  8. Simulating Cancer Growth with Multiscale Agent-Based Modeling

    PubMed Central

    Wang, Zhihui; Butner, Joseph D.; Kerketta, Romica; Cristini, Vittorio; Deisboeck, Thomas S.

    2014-01-01

    There have been many techniques developed in recent years to in silico model a variety of cancer behaviors. Agent-based modeling is a specific discrete-based hybrid modeling approach that allows simulating the role of diversity in cell populations as well as within each individual cell; it has therefore become a powerful modeling method widely used by computational cancer researchers. Many aspects of tumor morphology including phenotype-changing mutations, the adaptation to microenvironment, the process of angiogenesis, the influence of extracellular matrix, reactions to chemotherapy or surgical intervention, the effects of oxygen and nutrient availability, and metastasis and invasion of healthy tissues have been incorporated and investigated in agent-based models. In this review, we introduce some of the most recent agent-based models that have provided insight into the understanding of cancer growth and invasion, spanning multiple biological scales in time and space, and we further describe several experimentally testable hypotheses generated by those models. We also discuss some of the current challenges of multiscale agent-based cancer models. PMID:24793698

  9. Novel R-roscovitine NO-donor hybrid compounds as potential pro-resolution of inflammation agents

    PubMed Central

    Montanaro, Gabriele; Bertinaria, Massimo; Rolando, Barbara; Fruttero, Roberta; Lucas, Christopher D.; Dorward, David A.; Rossi, Adriano G.; Megson, Ian L.; Gasco, Alberto

    2013-01-01

    Neutrophils play a pivotal role in the pathophysiology of multiple human inflammatory diseases. Novel pharmacological strategies which drive neutrophils to undergo programmed cell death (apoptosis) have been shown to facilitate the resolution of inflammation. Both the cyclin-dependent kinase inhibitor (CDKi) R-roscovitine and nitric oxide (NO) have been shown to enhance apoptosis of neutrophils and possess pro-resolution of inflammation properties. In order to search for new multi-target pro-resolution derivatives, here we describe the design, synthesis and investigation of the biological potential of a small series of hybrid compounds obtained by conjugating R-roscovitine with two different NO-donor moieties (compounds 2, 9a, 9c). The synthesized compounds were tested as potential pro-resolution agents, with their ability to promote human neutrophil apoptosis evaluated. Both compound 9a and 9c showed an increased pro-apoptotic activity when compared with either R-roscovitine or structurally related compounds devoid of the ability to release NO (des-NO analogues). Inhibition of either NO-synthase or soluble guanylate cyclase did not affect the induction of apoptosis by the R-roscovitine derivatives, similar to that reported for other classes of NO-donors. In contrast the NO scavenger PTIO prevented the enhanced apoptosis seen with compound 9a over R-roscovitine. These data show that novel compounds such as CDKi–NO-donor hybrids may have additive pro-resolution of inflammation effects. PMID:23394865

  10. Effects of various protein- and polysaccharide-based clarification agents on antioxidative compounds and colour of pomegranate juice.

    PubMed

    Erkan-Koç, Betül; Türkyılmaz, Meltem; Yemiş, Oktay; Özkan, Mehmet

    2015-10-01

    The effects of natural sedimentation and clarification agents [protein-based (albumin, casein and gelatin) and polysaccharide-based (chitosan and xanthan gum)] on total phenolics, hydrolysable tannins, anthocyanins and antioxidant activity of pomegranate juice were investigated. While protein-based agents led to higher reductions in the contents of total phenolics (7.2-17.2%), hydrolysable tannins (16.7-59.5%) and anthocyanins (11.7-23.7%) (p<0.05) than natural sedimentation, polysaccharide-based agents had similar effects on these compounds, like natural sedimentation (p>0.05). The stabilities of β-punicalagin and α-punicalagin (the major hydrolysable tannins) against clarification were similar. Moreover, antioxidant activities of the samples clarified with polysaccharide-based agents were higher (2.4-26.6%) than those of the protein-based agents. For both high total phenolic, hydrolysable tannin and anthocyanins contents, as well as high antioxidant activity, we suggest that polysaccharide-based agents be used for the clarification of pomegranate juice. In fact, chitosan is especially recommended for this purpose since chitosan (10.3NTU) led to lower turbidity as compared to xanthan gum (20.0 NTU).

  11. Scopolamine provocation-based pharmacological MRI model for testing procognitive agents.

    PubMed

    Hegedűs, Nikolett; Laszy, Judit; Gyertyán, István; Kocsis, Pál; Gajári, Dávid; Dávid, Szabolcs; Deli, Levente; Pozsgay, Zsófia; Tihanyi, Károly

    2015-04-01

    There is a huge unmet need to understand and treat pathological cognitive impairment. The development of disease modifying cognitive enhancers is hindered by the lack of correct pathomechanism and suitable animal models. Most animal models to study cognition and pathology do not fulfil either the predictive validity, face validity or construct validity criteria, and also outcome measures greatly differ from those of human trials. Fortunately, some pharmacological agents such as scopolamine evoke similar effects on cognition and cerebral circulation in rodents and humans and functional MRI enables us to compare cognitive agents directly in different species. In this paper we report the validation of a scopolamine based rodent pharmacological MRI provocation model. The effects of deemed procognitive agents (donepezil, vinpocetine, piracetam, alpha 7 selective cholinergic compounds EVP-6124, PNU-120596) were compared on the blood-oxygen-level dependent responses and also linked to rodent cognitive models. These drugs revealed significant effect on scopolamine induced blood-oxygen-level dependent change except for piracetam. In the water labyrinth test only PNU-120596 did not show a significant effect. This provocational model is suitable for testing procognitive compounds. These functional MR imaging experiments can be paralleled with human studies, which may help reduce the number of false cognitive clinical trials.

  12. Modeling and simulating human teamwork behaviors using intelligent agents

    NASA Astrophysics Data System (ADS)

    Fan, Xiaocong; Yen, John

    2004-12-01

    Among researchers in multi-agent systems there has been growing interest in using intelligent agents to model and simulate human teamwork behaviors. Teamwork modeling is important for training humans in gaining collaborative skills, for supporting humans in making critical decisions by proactively gathering, fusing, and sharing information, and for building coherent teams with both humans and agents working effectively on intelligence-intensive problems. Teamwork modeling is also challenging because the research has spanned diverse disciplines from business management to cognitive science, human discourse, and distributed artificial intelligence. This article presents an extensive, but not exhaustive, list of work in the field, where the taxonomy is organized along two main dimensions: team social structure and social behaviors. Along the dimension of social structure, we consider agent-only teams and mixed human-agent teams. Along the dimension of social behaviors, we consider collaborative behaviors, communicative behaviors, helping behaviors, and the underpinning of effective teamwork-shared mental models. The contribution of this article is that it presents an organizational framework for analyzing a variety of teamwork simulation systems and for further studying simulated teamwork behaviors.

  13. A Culture-Sensitive Agent in Kirman's Ant Model

    NASA Astrophysics Data System (ADS)

    Chen, Shu-Heng; Liou, Wen-Ching; Chen, Ting-Yu

    The global financial crisis brought a serious collapse involving a "systemic" meltdown. Internet technology and globalization have increased the chances for interaction between countries and people. The global economy has become more complex than ever before. Mark Buchanan [12] indicated that agent-based computer models will prevent another financial crisis and has been particularly influential in contributing insights. There are two reasons why culture-sensitive agent on the financial market has become so important. Therefore, the aim of this article is to establish a culture-sensitive agent and forecast the process of change regarding herding behavior in the financial market. We based our study on the Kirman's Ant Model[4,5] and Hofstede's Natational Culture[11] to establish our culture-sensitive agent based model. Kirman's Ant Model is quite famous and describes financial market herding behavior from the expectations of the future of financial investors. Hofstede's cultural consequence used the staff of IBM in 72 different countries to understand the cultural difference. As a result, this paper focuses on one of the five dimensions of culture from Hofstede: individualism versus collectivism and creates a culture-sensitive agent and predicts the process of change regarding herding behavior in the financial market. To conclude, this study will be of importance in explaining the herding behavior with cultural factors, as well as in providing researchers with a clearer understanding of how herding beliefs of people about different cultures relate to their finance market strategies.

  14. Vitamin D compounds: clinical development as cancer therapy and prevention agents.

    PubMed

    Trump, Donald L; Muindi, Josephia; Fakih, Marwan; Yu, Wei-Dong; Johnson, Candace S

    2006-01-01

    While 1,25 dihydroxycholecalciferol (calcitriol) is best recognized for its effects on bone and mineral metabolism, epidemiological data indicate that low vitamin D levels may play a role in the genesis and progression of breast, lung, colorectal and prostate cancer, as well as malignant lymphoma and melanoma. Calcitriol has strong antiproliferative effects in prostate, breast, colorectal, head/neck and lung cancer, as well as lymphoma, leukemia and myeloma model systems. Antiproliferative effects are seen in vitro and in vivo. The mechanisms of these effects are associated with G0/G1 arrest, induction of apoptosis, differentiation and modulation of growth factor-mediated signaling in tumor cells. In addition to the direct effects on tumor cells, recent data strongly support the hypothesis that the stromal effects of vitamin D analogs (e.g., direct effects on tumor vasculature) are also important in the antiproliferative effects. Antitumor effects are seen in a wide variety of tumor types and there are few data to suggest that vitamin D-based approaches are more effective in any one tumor type. Glucocorticoids potentiate the antitumor effect of calcitriol and decrease calcitriol-induced hypercalcemia. In addition, calcitriol potentiates the antitumor effects of many cytotoxic agents. Preclinical data indicate that maximal antitumor effects are seen with pharmacological doses of calcitriol and that such exposure can be safely achieved in animals using a high dose, intermittent schedule of administration. AUC and C(max) calcitriol concentrations of 32 ng.h/ml and 9.2 ng/ml are associated with striking antitumor effects in a murine squamous cell carcinoma model and there is increasing evidence from clinical trials that such exposures can be safely attained in patients. Another approach to maximizing intra-tumoral exposure to vitamin D analogs is to inhibit their catabolism. The data clearly indicate that agents which inhibit the major vitamin D catabolizing enzyme

  15. Vitamin D compounds: clinical development as cancer therapy and prevention agents.

    PubMed

    Trump, Donald L; Muindi, Josephia; Fakih, Marwan; Yu, Wei-Dong; Johnson, Candace S

    2006-01-01

    While 1,25 dihydroxycholecalciferol (calcitriol) is best recognized for its effects on bone and mineral metabolism, epidemiological data indicate that low vitamin D levels may play a role in the genesis and progression of breast, lung, colorectal and prostate cancer, as well as malignant lymphoma and melanoma. Calcitriol has strong antiproliferative effects in prostate, breast, colorectal, head/neck and lung cancer, as well as lymphoma, leukemia and myeloma model systems. Antiproliferative effects are seen in vitro and in vivo. The mechanisms of these effects are associated with G0/G1 arrest, induction of apoptosis, differentiation and modulation of growth factor-mediated signaling in tumor cells. In addition to the direct effects on tumor cells, recent data strongly support the hypothesis that the stromal effects of vitamin D analogs (e.g., direct effects on tumor vasculature) are also important in the antiproliferative effects. Antitumor effects are seen in a wide variety of tumor types and there are few data to suggest that vitamin D-based approaches are more effective in any one tumor type. Glucocorticoids potentiate the antitumor effect of calcitriol and decrease calcitriol-induced hypercalcemia. In addition, calcitriol potentiates the antitumor effects of many cytotoxic agents. Preclinical data indicate that maximal antitumor effects are seen with pharmacological doses of calcitriol and that such exposure can be safely achieved in animals using a high dose, intermittent schedule of administration. AUC and C(max) calcitriol concentrations of 32 ng.h/ml and 9.2 ng/ml are associated with striking antitumor effects in a murine squamous cell carcinoma model and there is increasing evidence from clinical trials that such exposures can be safely attained in patients. Another approach to maximizing intra-tumoral exposure to vitamin D analogs is to inhibit their catabolism. The data clearly indicate that agents which inhibit the major vitamin D catabolizing enzyme

  16. Effective Team Support: From Modeling to Software Agents

    NASA Technical Reports Server (NTRS)

    Remington, Roger W. (Technical Monitor); John, Bonnie; Sycara, Katia

    2003-01-01

    The purpose of this research contract was to perform multidisciplinary research between CMU psychologists, computer scientists and engineers and NASA researchers to design a next generation collaborative system to support a team of human experts and intelligent agents. To achieve robust performance enhancement of such a system, we had proposed to perform task and cognitive modeling to thoroughly understand the impact technology makes on the organization and on key individual personnel. Guided by cognitively-inspired requirements, we would then develop software agents that support the human team in decision making, information filtering, information distribution and integration to enhance team situational awareness. During the period covered by this final report, we made substantial progress in modeling infrastructure and task infrastructure. Work is continuing under a different contract to complete empirical data collection, cognitive modeling, and the building of software agents to support the teams task.

  17. An Agent Based Model for Social Class Emergence

    NASA Astrophysics Data System (ADS)

    Yang, Xiaoxiang; Rodriguez Segura, Daniel; Lin, Fei; Mazilu, Irina

    We present an open system agent-based model to analyze the effects of education and the society-specific wealth transactions on the emergence of social classes. Building on previous studies, we use realistic functions to model how years of education affect the income level. Numerical simulations show that the fraction of an individual's total transactions that is invested rather than consumed can cause wealth gaps between different income brackets in the long run. In an attempt to incorporate the network effects, we also explore how the probability of interactions among agents depending on the spread of their income brackets affects wealth distribution.

  18. Assessing Uncertainty of Interspecies Correlation Estimation Models for Aromatic Compounds

    EPA Science Inventory

    We developed Interspecies Correlation Estimation (ICE) models for aromatic compounds containing 1 to 4 benzene rings to assess uncertainty in toxicity extrapolation in two data compilation approaches. ICE models are mathematical relationships between surrogate and predicted test ...

  19. Biomimetic polyorganosiloxanes: model compounds for new materials.

    PubMed

    Kociok-Köhn, Gabriele; Mahon, Mary F; Molloy, Kieran C; Price, Gareth J; Prior, Timothy J; Smith, Douglas R G

    2014-06-01

    The chemistry of N-organosilylalkyl-substituted heterocyclic bases (thymine, adenine and cytosine) is described, covering the structures of model compounds, the synthesis of substituted oligo-siloxanes and a preliminary report of the synthesis of a poly(organosiloxane) with pendant N-alkyl(heterocycle) functionalities. N-Alkenylthymines CH2=CH(CH2)(n)T (T = thymine, n = 1 (1), 2 (2), 3 (3)) have been prepared and 2 hydrosilylated to form PhMe2Si(CH2)4T (5). Alternatively, 5 was prepared by reaction of PhMe2Si(CH2)4Br (6) with (O,O-SiMe3)2T, a method which has also been used to prepare PhMe2Si(CH2)4A (7) and PhMe2Si(CH2)4C (8) (A = adenine, C = cytosine). Model di- and tri-siloxanes [Br(CH2)4(Me)2Si]2O (10), Me3SiOSi(Me)2(CH2)4Br (11), PhMe2SiOSi(Me)2(CH2)4Br (12) and (Me3SiO)2(Me)Si(CH2)4Br (13) have been prepared by hydrosilylation of H2C[double bond, length as m-dash]C(H)(CH2)4Br with an appropriate hydrosiloxane and used to prepare Me3SiO(Me)2Si(CH2)4T (14), Me3SiO(Me)2Si(CH2)4A (15) (both from 11), and (Me3SiO)2(Me)Si(CH2)4T (16), (Me3SiO)2(Me)Si(CH2)4A (17) (both from 13). 10 reacts with thymine to give a mixture of the pyrimidocyclophane cyclo-T-N,N-[(CH2)4(Me)2Si]2O (19) and [T(CH2)4Si(Me)2]2O (20), while cytosine reacts similarly to form cyclo-C-N,N-[(CH2)4(Me)2Si]2O (21; as an imine) and [C(CH2)4Si(Me)2]2O (22); adenine only generates [A(CH2)4Si(Me)2]2O (18) in an analogous synthesis. Using a related protocol, polymeric {[MeSi(O)(CH2)4Br]2[Me2SiO]98}n (23) has been converted to {[MeSi(O)(CH2)4T]2[Me2SiO]98}n (24) and {[MeSi(O)(CH2)4A]2[Me2SiO]98}n (25). The structures of 4, 5, 8, 19 and 21, along with a 2 : 1 adduct of 5 with Ni(dithiobiuret)2 (9) are reported.

  20. Efficient Agent-Based Models for Non-Genomic Evolution

    NASA Technical Reports Server (NTRS)

    Gupta, Nachi; Agogino, Adrian; Tumer, Kagan

    2006-01-01

    Modeling dynamical systems composed of aggregations of primitive proteins is critical to the field of astrobiological science involving early evolutionary structures and the origins of life. Unfortunately traditional non-multi-agent methods either require oversimplified models or are slow to converge to adequate solutions. This paper shows how to address these deficiencies by modeling the protein aggregations through a utility based multi-agent system. In this method each agent controls the properties of a set of proteins assigned to that agent. Some of these properties determine the dynamics of the system, such as the ability for some proteins to join or split other proteins, while additional properties determine the aggregation s fitness as a viable primitive cell. We show that over a wide range of starting conditions, there are mechanisins that allow protein aggregations to achieve high values of overall fitness. In addition through the use of agent-specific utilities that remain aligned with the overall global utility, we are able to reach these conclusions with 50 times fewer learning steps.

  1. A multi agent model for the limit order book dynamics

    NASA Astrophysics Data System (ADS)

    Bartolozzi, M.

    2010-11-01

    In the present work we introduce a novel multi-agent model with the aim to reproduce the dynamics of a double auction market at microscopic time scale through a faithful simulation of the matching mechanics in the limit order book. The agents follow a noise decision making process where their actions are related to a stochastic variable, the market sentiment, which we define as a mixture of public and private information. The model, despite making just few basic assumptions over the trading strategies of the agents, is able to reproduce several empirical features of the high-frequency dynamics of the market microstructure not only related to the price movements but also to the deposition of the orders in the book.

  2. Designing Multi-target Compound Libraries with Gaussian Process Models.

    PubMed

    Bieler, Michael; Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Kriegl, Jan M; Schneider, Gisbert

    2016-05-01

    We present the application of machine learning models to selecting G protein-coupled receptor (GPCR)-focused compound libraries. The library design process was realized by ant colony optimization. A proprietary Boehringer-Ingelheim reference set consisting of 3519 compounds tested in dose-response assays at 11 GPCR targets served as training data for machine learning and activity prediction. We compared the usability of the proprietary data with a public data set from ChEMBL. Gaussian process models were trained to prioritize compounds from a virtual combinatorial library. We obtained meaningful models for three of the targets (5-HT2c , MCH, A1), which were experimentally confirmed for 12 of 15 selected and synthesized or purchased compounds. Overall, the models trained on the public data predicted the observed assay results more accurately. The results of this study motivate the use of Gaussian process regression on public data for virtual screening and target-focused compound library design.

  3. Designing Multi-target Compound Libraries with Gaussian Process Models.

    PubMed

    Bieler, Michael; Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Kriegl, Jan M; Schneider, Gisbert

    2016-05-01

    We present the application of machine learning models to selecting G protein-coupled receptor (GPCR)-focused compound libraries. The library design process was realized by ant colony optimization. A proprietary Boehringer-Ingelheim reference set consisting of 3519 compounds tested in dose-response assays at 11 GPCR targets served as training data for machine learning and activity prediction. We compared the usability of the proprietary data with a public data set from ChEMBL. Gaussian process models were trained to prioritize compounds from a virtual combinatorial library. We obtained meaningful models for three of the targets (5-HT2c , MCH, A1), which were experimentally confirmed for 12 of 15 selected and synthesized or purchased compounds. Overall, the models trained on the public data predicted the observed assay results more accurately. The results of this study motivate the use of Gaussian process regression on public data for virtual screening and target-focused compound library design. PMID:27492085

  4. Monitoring SERS-based contrast agents in atherosclerosis experimental models

    NASA Astrophysics Data System (ADS)

    Machtoub, Lina H.

    2011-03-01

    There have been enormous progresses in developing a class of multimodal contrast agents, which combine MRI with optical imaging. Contrast agent targeting can provide enhanced diagnostic information, allowing differentiation between variable and stable atherosclerotic plaques. Recently an intensive efforts have been working on the development of contrast agents that can improve the ability to detect and characterize atherosclerosis in clinical and preclinical applications. Earlier studies on hyperlipidemic rabbits using in vivo MRI have shown accumulation of USPIOs in plaques with a high macrophage content that induces magnetic resonance (MR) signal changes correlated to the absolute iron content in the aortic arch. A potent new class of nanoparticles contrast agents have recently drawn much attention for its wide diverse diagnostic and potential therapeutic applications particularly in monitoring the inflammatory responses. In our previous studies we have investigated SPIO contrast agents uptakes in hepatic and spleen tissues taken from NZW rabbits. The scope of this work encompasses application of an emerging hybrid imaging modality, SERSbased nonlinear optical microscopy, in investigating atherosclerosis experimental models. In this work experiments are performed on contrast treated tissue sections taken from aortic arch of atherosclerotic animal model. Marked contrast enhancement has been observed in the treated aortic sections compared with the untreated control. The obtained images are compared with immunohistochemistry .The work presented can be promising for future studies on in vivo detection of macrophages in human plaques and early detection of atherosclerotic diseases.

  5. Modelling of Robotized Manufacturing Systems Using MultiAgent Formalism

    NASA Astrophysics Data System (ADS)

    Foit, K.; Gwiazda, A.; Banaś, W.

    2016-08-01

    The evolution of manufacturing systems has greatly accelerated due to development of sophisticated control systems. On top of determined, one way production flow the need of decision making has arisen as a result of growing product range that are manufactured simultaneously, using the same resources. On the other hand, the intelligent flow control could address the “bottleneck” problem caused by the machine failure. This sort of manufacturing systems uses advanced control algorithms that are introduced by the use of logic controllers. The complex algorithms used in the control systems requires to employ appropriate methods during the modelling process, like the agent-based one, which is the subject of this paper. The concept of an agent is derived from the object-based methodology of modelling, so it meets the requirements of representing the physical properties of the machines as well as the logical form of control systems. Each agent has a high level of autonomy and could be considered separately. The multi-agent system consists of minimum two agents that can interact and modify the environment, where they act. This may lead to the creation of self-organizing structure, what could be interesting feature during design and test of manufacturing system.

  6. Interactive agent based modeling of public health decision-making.

    PubMed

    Parks, Amanda L; Walker, Brett; Pettey, Warren; Benuzillo, Jose; Gesteland, Per; Grant, Juliana; Koopman, James; Drews, Frank; Samore, Matthew

    2009-01-01

    Agent-based models have yielded important insights regarding the transmission dynamics of communicable diseases. To better understand how these models can be used to study decision making of public health officials, we developed a computer program that linked an agent-based model of pertussis with an agent-based model of public health management. The program, which we call the Public Health Interactive Model & simulation (PHIMs) encompassed the reporting of cases to public health, case investigation, and public health response. The user directly interacted with the model in the role of the public health decision-maker. In this paper we describe the design of our model, and present the results of a pilot study to assess its usability and potential for future development. Affinity for specific tools was demonstrated. Participants ranked the program high in usability and considered it useful for training. Our ultimate goal is to achieve better public health decisions and outcomes through use of public health decision support tools. PMID:20351907

  7. Tipping Points in 1-Dimensional Schelling Models with Switching Agents

    NASA Astrophysics Data System (ADS)

    Barmpalias, George; Elwes, Richard; Lewis-Pye, Andy

    2015-02-01

    Schelling's spacial proximity model was an early agent-based model, illustrating how ethnic segregation can emerge, unwanted, from the actions of citizens acting according to individual local preferences. Here a 1-dimensional unperturbed variant is studied under switching agent dynamics, interpretable as being open in that agents may enter and exit the model. Following the authors' work (Barmpalias et al., FOCS, 2014) and that of Brandt et al. (Proceedings of the 44th ACM Symposium on Theory of Computing (STOC 2012), 2012), rigorous asymptotic results are established. The dynamic allows either type to take over almost everywhere. Tipping points are identified between the regions of takeover and staticity. In a generalization of the models considered in [1] and [3], the model's parameters comprise the initial proportions of the two types, along with independent values of the tolerance for each type. This model comprises a 1-dimensional spin-1 model with spin dependent external field, as well as providing an example of cascading behaviour within a network.

  8. Improving Agent Based Models and Validation through Data Fusion

    PubMed Central

    Laskowski, Marek; Demianyk, Bryan C.P.; Friesen, Marcia R.; McLeod, Robert D.; Mukhi, Shamir N.

    2011-01-01

    This work is contextualized in research in modeling and simulation of infection spread within a community or population, with the objective to provide a public health and policy tool in assessing the dynamics of infection spread and the qualitative impacts of public health interventions. This work uses the integration of real data sources into an Agent Based Model (ABM) to simulate respiratory infection spread within a small municipality. Novelty is derived in that the data sources are not necessarily obvious within ABM infection spread models. The ABM is a spatial-temporal model inclusive of behavioral and interaction patterns between individual agents on a real topography. The agent behaviours (movements and interactions) are fed by census / demographic data, integrated with real data from a telecommunication service provider (cellular records) and person-person contact data obtained via a custom 3G Smartphone application that logs Bluetooth connectivity between devices. Each source provides data of varying type and granularity, thereby enhancing the robustness of the model. The work demonstrates opportunities in data mining and fusion that can be used by policy and decision makers. The data become real-world inputs into individual SIR disease spread models and variants, thereby building credible and non-intrusive models to qualitatively simulate and assess public health interventions at the population level. PMID:23569606

  9. Complex groundwater flow systems as traveling agent models.

    PubMed

    López Corona, Oliver; Padilla, Pablo; Escolero, Oscar; González, Tomas; Morales-Casique, Eric; Osorio-Olvera, Luis

    2014-01-01

    Analyzing field data from pumping tests, we show that as with many other natural phenomena, groundwater flow exhibits complex dynamics described by 1/f power spectrum. This result is theoretically studied within an agent perspective. Using a traveling agent model, we prove that this statistical behavior emerges when the medium is complex. Some heuristic reasoning is provided to justify both spatial and dynamic complexity, as the result of the superposition of an infinite number of stochastic processes. Even more, we show that this implies that non-Kolmogorovian probability is needed for its study, and provide a set of new partial differential equations for groundwater flow. PMID:25337455

  10. The effect of alkylating agents on model supported metal clusters

    SciTech Connect

    Erdem-Senatalar, A.; Blackmond, D.G.; Wender, I. . Dept. of Chemical and Petroleum Engineering); Oukaci, R. )

    1988-01-01

    Interactions between model supported metal clusters and alkylating agents were studied in an effort to understand a novel chemical trapping technique developed for identifying species adsorbed on catalyst surfaces. It was found that these interactions are more complex than had previously been suggested. Studies were completed using deuterium-labeled dimethyl sulfate (DMS), (CH{sub 3}){sub 2}SO{sub 4}, as a trapping agent to interact with the supported metal cluster ethylidyne tricobalt enneacarbonyl. Results showed that oxygenated products formed during the trapping reaction contained {minus}OCD{sub 3} groups from the DMS, indicating that the interaction was not a simple alkylation. 18 refs., 1 fig., 3 tabs.

  11. Complex groundwater flow systems as traveling agent models

    PubMed Central

    Padilla, Pablo; Escolero, Oscar; González, Tomas; Morales-Casique, Eric; Osorio-Olvera, Luis

    2014-01-01

    Analyzing field data from pumping tests, we show that as with many other natural phenomena, groundwater flow exhibits complex dynamics described by 1/f power spectrum. This result is theoretically studied within an agent perspective. Using a traveling agent model, we prove that this statistical behavior emerges when the medium is complex. Some heuristic reasoning is provided to justify both spatial and dynamic complexity, as the result of the superposition of an infinite number of stochastic processes. Even more, we show that this implies that non-Kolmogorovian probability is needed for its study, and provide a set of new partial differential equations for groundwater flow. PMID:25337455

  12. From actors to agents in socio-ecological systems models.

    PubMed

    Rounsevell, M D A; Robinson, D T; Murray-Rust, D

    2012-01-19

    The ecosystem service concept has emphasized the role of people within socio-ecological systems (SESs). In this paper, we review and discuss alternative ways of representing people, their behaviour and decision-making processes in SES models using an agent-based modelling (ABM) approach. We also explore how ABM can be empirically grounded using information from social survey. The capacity for ABM to be generalized beyond case studies represents a crucial next step in modelling SESs, although this comes with considerable intellectual challenges. We propose the notion of human functional types, as an analogy of plant functional types, to support the expansion (scaling) of ABM to larger areas. The expansion of scope also implies the need to represent institutional agents in SES models in order to account for alternative governance structures and policy feedbacks. Further development in the coupling of human-environment systems would contribute considerably to better application and use of the ecosystem service concept. PMID:22144388

  13. Agent-based models in translational systems biology

    PubMed Central

    An, Gary; Mi, Qi; Dutta-Moscato, Joyeeta; Vodovotz, Yoram

    2013-01-01

    Effective translational methodologies for knowledge representation are needed in order to make strides against the constellation of diseases that affect the world today. These diseases are defined by their mechanistic complexity, redundancy, and nonlinearity. Translational systems biology aims to harness the power of computational simulation to streamline drug/device design, simulate clinical trials, and eventually to predict the effects of drugs on individuals. The ability of agent-based modeling to encompass multiple scales of biological process as well as spatial considerations, coupled with an intuitive modeling paradigm, suggests that this modeling framework is well suited for translational systems biology. This review describes agent-based modeling and gives examples of its translational applications in the context of acute inflammation and wound healing. PMID:20835989

  14. From actors to agents in socio-ecological systems models

    PubMed Central

    Rounsevell, M. D. A.; Robinson, D. T.; Murray-Rust, D.

    2012-01-01

    The ecosystem service concept has emphasized the role of people within socio-ecological systems (SESs). In this paper, we review and discuss alternative ways of representing people, their behaviour and decision-making processes in SES models using an agent-based modelling (ABM) approach. We also explore how ABM can be empirically grounded using information from social survey. The capacity for ABM to be generalized beyond case studies represents a crucial next step in modelling SESs, although this comes with considerable intellectual challenges. We propose the notion of human functional types, as an analogy of plant functional types, to support the expansion (scaling) of ABM to larger areas. The expansion of scope also implies the need to represent institutional agents in SES models in order to account for alternative governance structures and policy feedbacks. Further development in the coupling of human-environment systems would contribute considerably to better application and use of the ecosystem service concept. PMID:22144388

  15. Agent-based models in robotized manufacturing cells designing

    NASA Astrophysics Data System (ADS)

    Sekala, A.; Gwiazda, A.; Foit, K.; Banas, W.; Hryniewicz, P.; Kost, G.

    2015-11-01

    The complexity of the components, presented in robotized manufacturing workcells, causes that already at the design phase is necessary to develop models presenting various aspects of their structure and functioning. These models are simplified representation of real systems and allow to, among others, systematize knowledge about the designed manufacturing workcell. They also facilitate defining and analyzing the interrelationships between its particular components. This paper proposes the agent-based approach applied for designing robotized manufacturing cells.

  16. Selecting bioactive phenolic compounds as potential agents to inhibit proliferation and VEGF expression in human ovarian cancer cells

    PubMed Central

    HE, ZHIPING; LI, BO; RANKIN, GARY O.; ROJANASAKUL, YON; CHEN, YI CHARLIE

    2015-01-01

    Ovarian cancer is a disease that continues to cause mortality in female individuals worldwide. Ovarian cancer is challenging to treat due to emerging resistance to chemotherapy, therefore, the identification of effective novel chemotherapeutic agents is important. Polyphenols have demonstrated potential in reducing the risk of developing numerous types of cancer, as well reducing the risk of cancer progression, due to their ability to reduce cell viability and vascular endothelial growth factor (VEGF) expression. In the present study, eight phenolic compounds were screened in two human ovarian cancer cell lines (OVCAR-3 and A2780/CP70) to determine their effect on proliferation suppression and VEGF protein secretion inhibition, in comparison to cisplatin, a conventional chemotherapeutic agent. The current study identified that 40 μM gallic acid (GA) exhibited the greatest inhibitory effect on OVCAR-3 cell viability, compared with all of the phenolic compounds investigated. Similarly to cisplatin, baicalein, GA, nobiletin, tangeretin and baicalin were all identified to exhibit significant VEGF inhibitory effects from ELISA results. Furthermore, western blot analysis indicated that GA effectively decreased the level of the VEGF-binding protein hypoxia-inducible factor-1α in the ovarian cancer cell line. Considering the results of the present study, GA appears to inhibit cell proliferation and, thus, is a potential agent for the treatment of ovarian cancer. PMID:25663929

  17. Agents, Bayes, and Climatic Risks - a modular modelling approach

    NASA Astrophysics Data System (ADS)

    Haas, A.; Jaeger, C.

    2005-08-01

    When insurance firms, energy companies, governments, NGOs, and other agents strive to manage climatic risks, it is by no way clear what the aggregate outcome should and will be. As a framework for investigating this subject, we present the LAGOM model family. It is based on modules depicting learning social agents. For managing climate risks, our agents use second order probabilities and update them by means of a Bayesian mechanism while differing in priors and risk aversion. The interactions between these modules and the aggregate outcomes of their actions are implemented using further modules. The software system is implemented as a series of parallel processes using the CIAMn approach. It is possible to couple modules irrespective of the language they are written in, the operating system under which they are run, and the physical location of the machine.

  18. Simulation model for contrast agent dynamics in brain perfusion scans.

    PubMed

    Bredno, Jörg; Olszewski, Mark E; Wintermark, Max

    2010-07-01

    Standardization efforts are currently under way to reduce the heterogeneity of quantitative brain perfusion methods. A brain perfusion simulation model is proposed to generate test data for an unbiased comparison of these methods. This model provides realistic simulated patient data and is independent of and different from any computational method. The flow of contrast agent solute and blood through cerebral vasculature with disease-specific configurations is simulated. Blood and contrast agent dynamics are modeled as a combination of convection and diffusion in tubular networks. A combination of a cerebral arterial model and a microvascular model provides arterial-input and time-concentration curves for a wide range of flow and perfusion statuses. The model is configured to represent an embolic stroke in one middle cerebral artery territory and provides physiologically plausible vascular dispersion operators for major arteries and tissue contrast agent retention functions. These curves are fit to simpler template curves to allow the use of the simulation results in multiple validation studies. A gamma-variate function with fit parameters is proposed as the vascular dispersion operator, and a combination of a boxcar and exponential decay function is proposed as the retention function. Such physiologically plausible operators should be used to create test data that better assess the strengths and the weaknesses of various analysis methods.

  19. Agent-based model of macrophage action on endocrine pancreas.

    PubMed

    Martínez, Ignacio V; Gómez, Enrique J; Hernando, M Elena; Villares, Ricardo; Mellado, Mario

    2012-01-01

    This paper proposes an agent-based model of the action of macrophages on the beta cells of the endocrine pancreas. The aim of this model is to simulate the processes of beta cell proliferation and apoptosis and also the process of phagocytosis of cell debris by macrophages, all of which are related to the onset of the autoimmune response in type 1 diabetes. We have used data from the scientific literature to design the model. The results show that the model obtains good approximations to real processes and could be used to shed light on some open questions concerning such processes.

  20. Agent-based model to rural urban migration analysis

    NASA Astrophysics Data System (ADS)

    Silveira, Jaylson J.; Espíndola, Aquino L.; Penna, T. J. P.

    2006-05-01

    In this paper, we analyze the rural-urban migration phenomenon as it is usually observed in economies which are in the early stages of industrialization. The analysis is conducted by means of a statistical mechanics approach which builds a computational agent-based model. Agents are placed on a lattice and the connections among them are described via an Ising-like model. Simulations on this computational model show some emergent properties that are common in developing economies, such as a transitional dynamics characterized by continuous growth of urban population, followed by the equalization of expected wages between rural and urban sectors (Harris-Todaro equilibrium condition), urban concentration and increasing of per capita income.

  1. Agent-Based Modeling of Noncommunicable Diseases: A Systematic Review

    PubMed Central

    Arah, Onyebuchi A.

    2015-01-01

    We reviewed the use of agent-based modeling (ABM), a systems science method, in understanding noncommunicable diseases (NCDs) and their public health risk factors. We systematically reviewed studies in PubMed, ScienceDirect, and Web of Sciences published from January 2003 to July 2014. We retrieved 22 relevant articles; each had an observational or interventional design. Physical activity and diet were the most-studied outcomes. Often, single agent types were modeled, and the environment was usually irrelevant to the studied outcome. Predictive validation and sensitivity analyses were most used to validate models. Although increasingly used to study NCDs, ABM remains underutilized and, where used, is suboptimally reported in public health studies. Its use in studying NCDs will benefit from clarified best practices and improved rigor to establish its usefulness and facilitate replication, interpretation, and application. PMID:25602871

  2. Agent-Based Deterministic Modeling of the Bone Marrow Homeostasis.

    PubMed

    Kurhekar, Manish; Deshpande, Umesh

    2016-01-01

    Modeling of stem cells not only describes but also predicts how a stem cell's environment can control its fate. The first stem cell populations discovered were hematopoietic stem cells (HSCs). In this paper, we present a deterministic model of bone marrow (that hosts HSCs) that is consistent with several of the qualitative biological observations. This model incorporates stem cell death (apoptosis) after a certain number of cell divisions and also demonstrates that a single HSC can potentially populate the entire bone marrow. It also demonstrates that there is a production of sufficient number of differentiated cells (RBCs, WBCs, etc.). We prove that our model of bone marrow is biologically consistent and it overcomes the biological feasibility limitations of previously reported models. The major contribution of our model is the flexibility it allows in choosing model parameters which permits several different simulations to be carried out in silico without affecting the homeostatic properties of the model. We have also performed agent-based simulation of the model of bone marrow system proposed in this paper. We have also included parameter details and the results obtained from the simulation. The program of the agent-based simulation of the proposed model is made available on a publicly accessible website. PMID:27340402

  3. The utility of animal models in developing immunosuppressive agents.

    PubMed

    McDaid, James; Scott, Christopher J; Kissenpfennig, Adrien; Chen, Huifang; Martins, Paulo N

    2015-07-15

    The immune system comprises an integrated network of cellular interactions. Some responses are predictable, while others are more stochastic. While in vitro the outcome of stimulating a single type of cell may be stereotyped and reproducible, in vivo this is often not the case. This phenomenon often merits the use of animal models in predicting the impact of immunosuppressant drugs. A heavy burden of responsibility lies on the shoulders of the investigator when using animal models to study immunosuppressive agents. The principles of the three R׳s: refine (less suffering,), reduce (lower animal numbers) and replace (alternative in vitro assays) must be applied, as described elsewhere in this issue. Well designed animal model experiments have allowed us to develop all the immunosuppressive agents currently available for treating autoimmune disease and transplant recipients. In this review, we examine the common animal models used in developing immunosuppressive agents, focusing on drugs used in transplant surgery. Autoimmune diseases, such as multiple sclerosis, are covered elsewhere in this issue. We look at the utility and limitations of small and large animal models in measuring potency and toxicity of immunosuppressive therapies.

  4. Calibrating Building Energy Models Using Supercomputer Trained Machine Learning Agents

    SciTech Connect

    Sanyal, Jibonananda; New, Joshua Ryan; Edwards, Richard; Parker, Lynne Edwards

    2014-01-01

    Building Energy Modeling (BEM) is an approach to model the energy usage in buildings for design and retrofit purposes. EnergyPlus is the flagship Department of Energy software that performs BEM for different types of buildings. The input to EnergyPlus can often extend in the order of a few thousand parameters which have to be calibrated manually by an expert for realistic energy modeling. This makes it challenging and expensive thereby making building energy modeling unfeasible for smaller projects. In this paper, we describe the Autotune research which employs machine learning algorithms to generate agents for the different kinds of standard reference buildings in the U.S. building stock. The parametric space and the variety of building locations and types make this a challenging computational problem necessitating the use of supercomputers. Millions of EnergyPlus simulations are run on supercomputers which are subsequently used to train machine learning algorithms to generate agents. These agents, once created, can then run in a fraction of the time thereby allowing cost-effective calibration of building models.

  5. N,N'-Dithiobisphthalimide, a disulfide aromatic compound, is a potent spermicide agent in humans.

    PubMed

    Florez, Martha; Díaz, Emilce S; Brito, Iván; González, Jorge; Morales, Patricio

    2011-12-01

    Several studies have shown that users of vaginal preparations containing nonoxynol-9 (N-9) are at a high risk for sexually transmitted diseases, including HIV. Therefore, there is a great interest in identifying compounds that can specifically inhibit sperm without damaging the vaginal lining, possess a powerful spermicide activity, and can be used in contraceptive vaginal preparations to replace N-9. In this work, we studied the spermostatic and/or spermicidal activity of five non-detergent, disulfide compounds on human sperm, HeLa cells, and Lactobacillus acidophilus. The motility and viability of human sperm in semen and culture medium was evaluated after treatment with different concentrations of the disulfide compounds (2.5 - 100 µM). In addition, we evaluated the cytotoxic effect on HeLa cells and L. acidophilus. We identified compound 101, N,N'-dithiobisphthalimide (No. CAS 7764-30-9), as the most effective molecule. It has a half maximal effective concentration (EC(50)) of 8 µM and a minimum effective concentration (defined as the concentration that immobilizes 100 percent of the sperm in 20 sec) of 24 µM. At these concentrations, compound 101 does not affect the viability of the sperm, HeLa cells, or L. acidophilus. Our results indicate that dithiobisphthalimide has a potent spermostatic, irreversible effect with no toxic effects on HeLa cells and L. acidophilus. PMID:21942567

  6. Effects of bulking agent addition on odorous compounds emissions during composting of OFMSW.

    PubMed

    Shao, Li-Ming; Zhang, Chun-Yan; Wu, Duo; Lü, Fan; Li, Tian-Shui; He, Pin-Jing

    2014-08-01

    The effects of rice straw addition level on odorous compounds emissions in a pilot-scale organic fraction of municipal solid waste (OFMSW) composting plant were investigated. The cumulative odorous compounds emissions occurred in a descending order of 40.22, 28.71 and 27.83 mg/dry kg of OFMSW for piles with rice straw addition level at ratio of 1:10, 2:10 and 3:10 (mixing ratio of rice straw to OFMSW on a wet basis), respectively. The mixing ratio of rice straw to OFMSW had a statistically significant effect on the reduction of malodorous sulfur compounds emissions, which had no statistically significant effect on the reduction of VFAs, alcohols, aldehydes, ketones, aromatics and ammonia emissions during composting, respectively. The cumulative emissions of malodorous sulfur compounds from piles with the increasing rice straw addition level were 1.17, 1.08 and 0.88 mg/dry kg of OFMSW, respectively. The optimal mixing ratio of rice straw to OFMSW was 1:5. Using this addition level, the cumulative malodorous sulfur compounds emissions based on the organic matter degradation were the lowest during composting of OFMSW. PMID:24820662

  7. DESI-MS/MS of Chemical Warfare Agents and Related Compounds

    NASA Astrophysics Data System (ADS)

    D'Agostino, Paul A.

    Solid phase microextraction (SPME) fibers were used to headspace ­sample chemical warfare agents and their hydrolysis products from glass vials and glass vials containing spiked media, including Dacron swabs, office carpet, paper and fabric. The interface of the Z-spray source was modified to permit safe introduction of the SPME fibers for desorption electrospray ionization mass spectrometric (DESI-MS) analysis. A "dip and shoot" method was also developed for the rapid sampling and DESI-MS analysis of chemical warfare agents and their hydrolysis products in liquid samples. Sampling was performed by simply dipping fused silica, stainless steel or SPME tips into the organic or aqueous samples. Replicate analyses were completed within several minutes under ambient conditions with no sample pre-treatment, resulting in a significant increase in sample throughput. The developed sample handling and analysis method was applied to the determination of chemical warfare agent content in samples containing unknown chemical and/or biological warfare agents. Ottawa sand was spiked with sulfur mustard, extracted with water and autoclaved to ensure sterility. Sulfur mustard was completely hydrolysed during the extraction/autoclave step and thiodiglycol was identified by DESI-MS, with analyses generally being completed within 1 min using the "dip and shoot" method.

  8. Agent-Based Modeling and Simulation on Emergency Evacuation

    NASA Astrophysics Data System (ADS)

    Ren, Chuanjun; Yang, Chenghui; Jin, Shiyao

    Crowd stampedes and evacuation induced by panic caused by emergences often lead to fatalities as people are crushed, injured, trampled or even dead. Such phenomena may be triggered in life-threatening situations such as fires, explosions in crowded buildings. Emergency evacuation simulation has recently attracted the interest of a rapidly increasing number of scientists. This paper presents an Agent-Based Modeling and Simulation using Repast software to construct crowd evacuations for emergency response from an area under a fire. Various types of agents and different attributes of agents are designed in contrast to traditional modeling. The attributes that govern the characteristics of the people are studied and tested by iterative simulations. Simulations are also conducted to demonstrate the effect of various parameters of agents. Some interesting results were observed such as "faster is slower" and the ignorance of available exits. At last, simulation results suggest practical ways of minimizing the harmful consequences of such events and the existence of an optimal escape strategy.

  9. SYNTHESIS OF HIGHLY FLUORINATED CHLOROFORMATES AND THEIR USE AS DERIVATIZING AGENTS FOR HYDROPHILIC COMPOUNDS AND DRINKING WATER DISINFECTION BY-PRODUCTS

    EPA Science Inventory

    A rapid, safe and efficient procedure was developed to synthesize perfluorinated chloroformates in the small scale generally required to perform analytical derivatizations. This new family of derivatizing agents allows straightforward derivatization of highly polar compounds, co...

  10. Unexpected Role of p-Toluenesulfonylmethyl Isocyanide as a Sulfonylating Agent in Reactions with α-Bromocarbonyl Compounds.

    PubMed

    Chen, Jiajia; Guo, Wei; Wang, Zhenrong; Hu, Lin; Chen, Fan; Xia, Yuanzhi

    2016-07-01

    The reactions of p-toluenesulfonylmethyl isocyanide (TosMIC) with α-bromocarbonyl compounds leading efficiently to α-sulfonated ketones, esters, and amides were reported, in which an explicit new role of TosMIC as the sulfonylating agent was uncovered for the first time. Mechanistic study by control experiments and DFT calculations suggested that the reaction is initiated by Cu(OTf)2-catalyzed hydration of TosMIC to form a formamide intermediate, which undergoes facile C-S bond cleavage under the mediation of a Cs2CO3 additive. PMID:27267422

  11. Dicyclohexylcarbodiimide as a cleaving agent for colorimetric determination of pyridyl and pyrimidinyl compounds

    SciTech Connect

    Chen, S.C.

    1985-06-01

    By use of dicyclohexylcarbodiimide (DCC) and dimethylbarbituric acid (DMBA) as reagents, a colorimetric method for the determination of pyridyl and pyrimidinyl compounds has been established. DCC breaks the pyridine or pyrimidine ring to afford glutaconaldehyde or malonaldehyde and then reacts with DMBA to produce chromophores. These heterocycles could be determined by measuring the chromophores. The relative standard deviations obtained with different amounts of these compounds were in a range of 0.63 to 5.36% (n = 10). The reaction mechanism is also discussed. 22 references, 4 figures, 1 table.

  12. Hypervalent iodine compounds as potent antibacterial agents against ice nucleation active (INA) Pseudomonas syringae.

    PubMed

    Menkissoglu-Spiroudi, U; Karamanoli, K; Spyroudis, S; Constantinidou, H I

    2001-08-01

    Twenty-three hypervalent iodine compounds belonging to aryliodonium salts, 1, aryliodonium ylides, 2, and (diacyloxyiodo)arenes, 3, were tested for their antibacterial activities against ice nucleation active (INA) Pseudomonas syringae, and the MIC and EC(50) values were determined. All of the compounds examined caused a dose-dependent decrease in bacterial growth rates. Aryliodonium salts, especially those with electron-withdrawing groups, exhibit higher antibacterial activities with MIC = 8-16 ppm, whereas the nature of the anion does not seem to affect the activities of the diaryliodonium salts. PMID:11513659

  13. 3D Printed Microtransporters: Compound Micromachines for Spatiotemporally Controlled Delivery of Therapeutic Agents.

    PubMed

    Huang, Tian-Yun; Sakar, Mahmut Selman; Mao, Angelo; Petruska, Andrew J; Qiu, Famin; Chen, Xue-Bo; Kennedy, Stephen; Mooney, David; Nelson, Bradley J

    2015-11-01

    Functional compound micromachines are fabricated by a design methodology using 3D direct laser writing and selective physical vapor deposition of magnetic materials. Microtransporters with a wirelessly controlled Archimedes screw pumping mechanism are engineered. Spatiotemporally controlled collection, transport, and delivery of micro particles, as well as magnetic nanohelices inside microfluidic channels are demonstrated. PMID:26415002

  14. Synthesis and biological evaluation of some novel thiazole compounds as potential anti-inflammatory agents.

    PubMed

    Helal, M H M; Salem, M A; El-Gaby, M S A; Aljahdali, M

    2013-07-01

    In the present investigation, furo[2,3-d]thiazol-5(2H)-one 5 was obtained from reaction of thiosemicarbazone derivative 2 with diethyl acetylene dicarboxylate. A series of newly synthesized 2-(hydrazinyl)thiazol-4(5H)-one 6, 7 &8 and 2-(4-(substituted)-thiazol-2-yl)hydrazono derivatives 9a, b &10 were synthesized from treatment of thiosemicarbazone derivative 2 with appropriate α-halogenated compounds. Also, a one pot synthesis of thiazole derivatives 13 &15 was achieved from three components reaction of hydrazone derivative 11 with phenyl isothiocyanate and α-halogenated compounds catalyzed by DMF/KOH. 4-(4-Morpholino phenyl) thiazol-2-amino 17 was obtained via the reaction of acetophenone derivative 1 with thiourea in presence of iodine. The reactivity of 2-aminothiazole 17 toward some electrophilic reagents was investigated. The structure of the newly compounds was confirmed on the basis of elemental analysis and spectral data. The antibacterial activity towards two Gram negative (Proteus mirabilis &Serratia marcesens) and two Gram positive (Staphylococcus aureus &Bacillus cereus) bacteria was investigated. The anti-inflammatory activity was also investigated and the inhibition of the carrageenin-induced oedema by these compounds was established.

  15. Hereditary cancer syndromes as model systems for chemopreventive agent development.

    PubMed

    Walcott, Farzana L; Patel, Jigar; Lubet, Ronald; Rodriguez, Luz; Calzone, Kathleen A

    2016-02-01

    Research in chemoprevention has undergone a shift in emphasis for pragmatic reasons from large, phase III randomized studies to earlier phase studies focused on safety, mechanisms, and utilization of surrogate endpoints such as biomarkers instead of cancer incidence. This transition permits trials to be conducted in smaller populations and at substantially reduced costs while still yielding valuable information. This article will summarize some of the current chemoprevention challenges and the justification for the use of animal models to facilitate identification and testing of chemopreventive agents as illustrated though four inherited cancer syndromes. Preclinical models of inherited cancer syndromes serve as prototypical systems in which chemopreventive agents can be developed for ultimate application to both the sporadic and inherited cancer settings. PMID:26970132

  16. Statistical Agent Based Modelization of the Phenomenon of Drug Abuse

    NASA Astrophysics Data System (ADS)

    di Clemente, Riccardo; Pietronero, Luciano

    2012-07-01

    We introduce a statistical agent based model to describe the phenomenon of drug abuse and its dynamical evolution at the individual and global level. The agents are heterogeneous with respect to their intrinsic inclination to drugs, to their budget attitude and social environment. The various levels of drug use were inspired by the professional description of the phenomenon and this permits a direct comparison with all available data. We show that certain elements have a great importance to start the use of drugs, for example the rare events in the personal experiences which permit to overcame the barrier of drug use occasionally. The analysis of how the system reacts to perturbations is very important to understand its key elements and it provides strategies for effective policy making. The present model represents the first step of a realistic description of this phenomenon and can be easily generalized in various directions.

  17. Thorium and actinium polyphosphonate compounds as bone-seeking alpha particle-emitting agents.

    PubMed

    Henriksen, Gjermund; Bruland, Oyvind S; Larsen, Roy H

    2004-01-01

    The present study explores the use of alpha-particle-emitting, bone-seeking agents as candidates for targeted radiotherapy. Actinium and thorium 1,4,7,10 tetraazacyclododecane N,N',N'',N''' 1,4,7,10-tetra(methylene) phosphonic acid (DOTMP) and thorium-diethylene triamine N,N',N'' penta(methylene) phosphonic acid (DTMP) were prepared and their biodistribution evaluated in conventional Balb/C mice at four hours after injection. All three bone-seeking agents showed a high uptake in bone and a low uptake in soft tissues. Among the soft tissue organs, only kidney had a relatively high uptake. The femur/kidney ratios for 227Th-DTMP, 228-Ac-DOTMP and 227Th-DOTMP were 14.2, 7.6 and 6.0, respectively. A higher liver uptake of 228Ac-DOTMP was seen than for 227Th-DTMP and 227Th-DOTMP. This suggests that some demetallation of the 228Ac-DOTMP complex had occurred. The results indicate that 225Ac-DOTMP, 227Th-DOTMP and 227Th-DTMP have promising properties as potential therapeutic bone-seeking agents.

  18. Thorium and actinium polyphosphonate compounds as bone-seeking alpha particle-emitting agents.

    PubMed

    Henriksen, Gjermund; Bruland, Oyvind S; Larsen, Roy H

    2004-01-01

    The present study explores the use of alpha-particle-emitting, bone-seeking agents as candidates for targeted radiotherapy. Actinium and thorium 1,4,7,10 tetraazacyclododecane N,N',N'',N''' 1,4,7,10-tetra(methylene) phosphonic acid (DOTMP) and thorium-diethylene triamine N,N',N'' penta(methylene) phosphonic acid (DTMP) were prepared and their biodistribution evaluated in conventional Balb/C mice at four hours after injection. All three bone-seeking agents showed a high uptake in bone and a low uptake in soft tissues. Among the soft tissue organs, only kidney had a relatively high uptake. The femur/kidney ratios for 227Th-DTMP, 228-Ac-DOTMP and 227Th-DOTMP were 14.2, 7.6 and 6.0, respectively. A higher liver uptake of 228Ac-DOTMP was seen than for 227Th-DTMP and 227Th-DOTMP. This suggests that some demetallation of the 228Ac-DOTMP complex had occurred. The results indicate that 225Ac-DOTMP, 227Th-DOTMP and 227Th-DTMP have promising properties as potential therapeutic bone-seeking agents. PMID:15015582

  19. Stochastic model of agent interaction with opinion leaders

    NASA Astrophysics Data System (ADS)

    Ellero, Andrea; Fasano, Giovanni; Sorato, Annamaria

    2013-04-01

    We analyze the problem of agents' interactions in a given population. The purpose of this paper is twofold. Starting from a scheme proposed by Galam [Physica A0378-437110.1016/S0378-4371(02)01582-0 320, 571 (2003)], which is based on a majority rule to treat the individuals’ interactions, we first study some of its relevant properties. Then, we introduce special individuals, called opinion leaders, who play a key role in information spreading in several practical applications. Opinion leaders have the special feature of strongly interfering with the process based on the majority rule, speeding up the diffusion. We consider a model describing agents’ interactions, which encompasses Galam's proposal, where opinion leaders are included as special agents. Then we study its specific properties which significantly recast and extend some conclusions drawn for the models given by Galam and Ellero, Fasano, and Sorato [Physica A0378-437110.1016/j.physa.2009.06.002 388, 3901 (2009)]. Finally, we provide theoretical and numerical results concerning the dynamics of our model, showing that a small percentage of opinion leaders may both accelerate and/or even reverse the overall consensus among all the agents.

  20. Effects of Agent's Repulsion in 2d Flocking Models

    NASA Astrophysics Data System (ADS)

    Moussa, Najem; Tarras, Iliass; Mazroui, M'hammed; Boughaleb, Yahya

    In nature many animal groups, such as fish schools or bird flocks, clearly display structural order and appear to move as a single coherent entity. In order to understand the complex behavior of these systems, many models have been proposed and tested so far. This paper deals with an extension of the Vicsek model, by including a second zone of repulsion, where each agent attempts to maintain a minimum distance from the others. The consideration of this zone in our study seems to play an important role during the travel of agents in the two-dimensional (2D) flocking models. Our numerical investigations show that depending on the basic ingredients such as repulsion radius (R1), effect of density of agents (ρ) and noise (η), our nonequilibrium system can undergo a kinetic phase transition from no transport to finite net transport. For different values of ρ, kinetic phase diagrams in the plane (η ,R1) are found. Implications of these findings are discussed.

  1. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    SciTech Connect

    Kwong, C.D.

    1991-07-22

    The objective of this project is the synthesis of a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. Since this compound is an unreported compound, this effort also requires the development of a synthetic route to this compound, including the synthesis of unreported intermediates leading to its synthesis. Complex product mixtures have been consistently obtained with all of our approaches. As a result, we have been constantly making small modifications to our technical approach. These changes are discussed in this report. Our synthesis efforts resulted in a number of potential precursors and intermediates. When appropriate, these compounds were submitted to the Organic Chemistry Research Area's Analytical Section for characterization and identification.

  2. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    SciTech Connect

    Kwong, C.D.

    1991-04-15

    The objective of this contract is the synthesis of a new naphthalene-hydroxynaphthalene polymer model compound for coal combustion studies. This effort also requires the development of a synthetic procedure for this compound since it has not been reported before. We can only report that we are still unable to provide the target polymer or even any of the key intermediates leading to this target Dr. Rao has been informed of our progress (or lack of progress), and he has suggested that we begin to design other alternative compounds which contain the functionalities required by the target compound. In response to this suggestion, we have quickly designed the potential targets shown in Scheme VIL We are currently evaluating the schemes further and we will continue designing routes to the other analogous compounds.

  3. Novel enantiopure cyclopentadienyl Ti(IV) oximato compounds as potential anticancer agents.

    PubMed

    de la Cueva-Alique, Isabel; Muñoz-Moreno, Laura; Benabdelouahab, Yosra; Elie, Benelita T; El Amrani, Mohammed Amin; Mosquera, Marta E G; Contel, María; Bajo, Ana M; Cuenca, Tomás; Royo, Eva

    2016-03-01

    The synthesis and characterization of new enantiopure cyclopentadienyl titanium oximato compounds (S,R)-[(η(5)-C5H5)Ti{к(2)NO,(R)NH·HCl}Cl2] (R=Ph (phenyl) 1a·HCl, Bn (benzyl) 1b·HCl, 2-pic (2-picolyl) 1c·HCl), (S,R)-[(η(5)-C5H5)TiCl2{к(2)NO,(Ph)NH}] (1a) and (S,R)-[(η(5)-C5H5)2TiCl{к(2)NO,(R)NH}] (R=Ph 2a, Bn 2b, 2-pic 2c), along with studies on their behavior in D2O at different pD values are reported. The structure of previously described ammonium-oxime (2S,5R)-{NOH,(Bn)NH·HCl} (b·HCl) and novel titanium derivative 1a have been determined by single crystal X-ray crystallography. The effect of the compounds on cytotoxicity, cell adhesion and migration of the androgen-independent prostate cancer PC-3 cells has been assessed. Compounds 2b and 2c are more cytotoxic than additive doses of titanocene dichloride and free oxime proligand, probing the synergistic effect of these novel compounds. The cytotoxicity of 2b and 2c has been further evaluated against human renal Caki-1, colon DLD-1 and triple negative breast MDA-MB-231 cancer cell lines. The activity found for 2c on PC-3 and Caki-1 is higher than that of highly active Titanocene Y (bis-[(p-methoxybenzyl)cyclopentadienyl]titanium(IV) dichloride), while showing selectivity against renal cancer when compared to a non-tumorigenic human renal (HEK-293T) cell line. Compounds 2b and especially 2c are apoptotic in Caki-1 cancer cell lines. Cell adhesion and wound-healing assays confirmed that derivatives 1c·HCl, 2b and 2c affect the adhesion and migration patterns of the PC-3 cell line. Interactions of the novel compounds with plasmid (pBR322) DNA have also been studied, showing that the oximato Ti(IV) derivatives have a weak or no interaction with DNA at physiological pH. PMID:26717259

  4. Novel enantiopure cyclopentadienyl Ti(IV) oximato compounds as potential anticancer agents.

    PubMed

    de la Cueva-Alique, Isabel; Muñoz-Moreno, Laura; Benabdelouahab, Yosra; Elie, Benelita T; El Amrani, Mohammed Amin; Mosquera, Marta E G; Contel, María; Bajo, Ana M; Cuenca, Tomás; Royo, Eva

    2016-03-01

    The synthesis and characterization of new enantiopure cyclopentadienyl titanium oximato compounds (S,R)-[(η(5)-C5H5)Ti{к(2)NO,(R)NH·HCl}Cl2] (R=Ph (phenyl) 1a·HCl, Bn (benzyl) 1b·HCl, 2-pic (2-picolyl) 1c·HCl), (S,R)-[(η(5)-C5H5)TiCl2{к(2)NO,(Ph)NH}] (1a) and (S,R)-[(η(5)-C5H5)2TiCl{к(2)NO,(R)NH}] (R=Ph 2a, Bn 2b, 2-pic 2c), along with studies on their behavior in D2O at different pD values are reported. The structure of previously described ammonium-oxime (2S,5R)-{NOH,(Bn)NH·HCl} (b·HCl) and novel titanium derivative 1a have been determined by single crystal X-ray crystallography. The effect of the compounds on cytotoxicity, cell adhesion and migration of the androgen-independent prostate cancer PC-3 cells has been assessed. Compounds 2b and 2c are more cytotoxic than additive doses of titanocene dichloride and free oxime proligand, probing the synergistic effect of these novel compounds. The cytotoxicity of 2b and 2c has been further evaluated against human renal Caki-1, colon DLD-1 and triple negative breast MDA-MB-231 cancer cell lines. The activity found for 2c on PC-3 and Caki-1 is higher than that of highly active Titanocene Y (bis-[(p-methoxybenzyl)cyclopentadienyl]titanium(IV) dichloride), while showing selectivity against renal cancer when compared to a non-tumorigenic human renal (HEK-293T) cell line. Compounds 2b and especially 2c are apoptotic in Caki-1 cancer cell lines. Cell adhesion and wound-healing assays confirmed that derivatives 1c·HCl, 2b and 2c affect the adhesion and migration patterns of the PC-3 cell line. Interactions of the novel compounds with plasmid (pBR322) DNA have also been studied, showing that the oximato Ti(IV) derivatives have a weak or no interaction with DNA at physiological pH.

  5. Disaggregation and Refinement of System Dynamics Models via Agent-based Modeling

    SciTech Connect

    Nutaro, James J; Ozmen, Ozgur; Schryver, Jack C

    2014-01-01

    System dynamics models are usually used to investigate aggregate level behavior, but these models can be decomposed into agents that have more realistic individual behaviors. Here we develop a simple model of the STEM workforce to illuminate the impacts that arise from the disaggregation and refinement of system dynamics models via agent-based modeling. Particularly, alteration of Poisson assumptions, adding heterogeneity to decision-making processes of agents, and discrete-time formulation are investigated and their impacts are illustrated. The goal is to demonstrate both the promise and danger of agent-based modeling in the context of a relatively simple model and to delineate the importance of modeling decisions that are often overlooked.

  6. An ambient agent model for analyzing managers' performance during stress

    NASA Astrophysics Data System (ADS)

    ChePa, Noraziah; Aziz, Azizi Ab; Gratim, Haned

    2016-08-01

    Stress at work have been reported everywhere. Work related performance during stress is a pattern of reactions that occurs when managers are presented with work demands that are not matched with their knowledge, skills, or abilities, and which challenge their ability to cope. Although there are many prior findings pertaining to explain the development of manager performance during stress, less attention has been given to explain the same concept through computational models. In such, a descriptive nature in psychological theories about managers' performance during stress can be transformed into a causal-mechanistic stage that explains the relationship between a series of observed phenomena. This paper proposed an ambient agent model for analyzing managers' performance during stress. Set of properties and variables are identified through past literatures to construct the model. Differential equations have been used in formalizing the model. Set of equations reflecting relations involved in the proposed model are presented. The proposed model is essential and can be encapsulated within an intelligent agent or robots that can be used to support managers during stress.

  7. System of Mobile Agents to Model Social Networks

    NASA Astrophysics Data System (ADS)

    González, Marta C.; Lind, Pedro G.; Herrmann, Hans J.

    2006-03-01

    We propose a model of mobile agents to construct social networks, based on a system of moving particles by keeping track of the collisions during their permanence in the system. We reproduce not only the degree distribution, clustering coefficient, and shortest path length of a large database of empirical friendship networks recently collected, but also some features related with their community structure. The model is completely characterized by the collision rate, and above a critical collision rate we find the emergence of a giant cluster in the universality class of two-dimensional percolation. Moreover, we propose possible schemes to reproduce other networks of particular social contacts, namely, sexual contacts.

  8. Agent-based modelling of consumer energy choices

    NASA Astrophysics Data System (ADS)

    Rai, Varun; Henry, Adam Douglas

    2016-06-01

    Strategies to mitigate global climate change should be grounded in a rigorous understanding of energy systems, particularly the factors that drive energy demand. Agent-based modelling (ABM) is a powerful tool for representing the complexities of energy demand, such as social interactions and spatial constraints. Unlike other approaches for modelling energy demand, ABM is not limited to studying perfectly rational agents or to abstracting micro details into system-level equations. Instead, ABM provides the ability to represent behaviours of energy consumers -- such as individual households -- using a range of theories, and to examine how the interaction of heterogeneous agents at the micro-level produces macro outcomes of importance to the global climate, such as the adoption of low-carbon behaviours and technologies over space and time. We provide an overview of ABM work in the area of consumer energy choices, with a focus on identifying specific ways in which ABM can improve understanding of both fundamental scientific and applied aspects of the demand side of energy to aid the design of better policies and programmes. Future research needs for improving the practice of ABM to better understand energy demand are also discussed.

  9. Reactions of Lignin Model Compounds in Ionic Liquids

    SciTech Connect

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  10. Irradiation effects on polymer-model compounds

    NASA Astrophysics Data System (ADS)

    Seguchi, Tadao; Katsumura, Yosuke; Hayashi, Nariyuki; Hayakawa, Naohiro; Tamura, Naoyuki; Tabata, Yoneho

    Irradiation effects on n-paraffins and squalane, used as models of polymers, were investigated by product analysis. Four n-paraffins, C 20H 42, C 21H 44, C 23H 48 and C 24H 50, and squalane (C 30H 62) were γ-irradiated under vacuum in liquid, crystalline and glassy states. The evolved gases were analyzed by gas chromatography and changes in molecular weight were analyzed by liquid chromatography and mass spectroscopy. G-values for crosslinking of n-paraffins were 1.2 for crystalline states (at 25°C) and 1.7 for liquid states (at 55°C), and showed no difference between odd and even carbon numbers. The G-value of liquid squalane was 1.7; it was 1.3 for the glassy state at low temperature (-77°C). Double bonds were common in the crosslinked products, especially after liquid-phase irradiation. The probability of chain scission was estimated as being negligible, though a small number of chain-scission products (which were products of scission at chain-ends or side chains) were observed by gas analysis.

  11. A Systematic Review of Agent-Based Modelling and Simulation Applications in the Higher Education Domain

    ERIC Educational Resources Information Center

    Gu, X.; Blackmore, K. L.

    2015-01-01

    This paper presents the results of a systematic review of agent-based modelling and simulation (ABMS) applications in the higher education (HE) domain. Agent-based modelling is a "bottom-up" modelling paradigm in which system-level behaviour (macro) is modelled through the behaviour of individual local-level agent interactions (micro).…

  12. Emergence of resistance to antibacterial agents: the role of quaternary ammonium compounds--a critical review.

    PubMed

    Buffet-Bataillon, Sylvie; Tattevin, Pierre; Bonnaure-Mallet, Martine; Jolivet-Gougeon, Anne

    2012-05-01

    Quaternary ammonium compounds (QACs) are widely distributed in hospitals, industry and cosmetics. Little attention has been focused on the potential impact of QACs on the emergence of antibiotic resistance in patients and the environment. To assess this issue, we conducted a literature review on QAC chemical structure, fields of application, mechanism of action, susceptibility testing, prevalence, and co- or cross-resistance to antibiotics. Special attention was paid to the effects of QACs on microflora; in particular, the issue of the potential of QACs for applying selective pressure on multiple-antibiotic-resistant organisms was raised. It was found that there is a lack of standardised procedures for interpreting susceptibility test results. QACs have different impacts on the minimum inhibitory concentrations of antibacterials depending on the antibacterial compound investigated, the resistance genes involved, the measuring methodology and the interpretative criteria. The unmet needs for adequate detection of reduced susceptibility to QACs and antibiotics include (i) a consensus definition for resistance, (ii) epidemiological cut-off values and (iii) clinical resistance breakpoints. This review advocates the design of international guidelines for QAC use.

  13. Agent-based modeling and systems dynamics model reproduction.

    SciTech Connect

    North, M. J.; Macal, C. M.

    2009-01-01

    Reproducibility is a pillar of the scientific endeavour. We view computer simulations as laboratories for electronic experimentation and therefore as tools for science. Recent studies have addressed model reproduction and found it to be surprisingly difficult to replicate published findings. There have been enough failed simulation replications to raise the question, 'can computer models be fully replicated?' This paper answers in the affirmative by reporting on a successful reproduction study using Mathematica, Repast and Swarm for the Beer Game supply chain model. The reproduction process was valuable because it demonstrated the original result's robustness across modelling methodologies and implementation environments.

  14. A ROS-Activatable Agent Elicits Homologous Recombination DNA Repair and Synergizes with Pathway Compounds.

    PubMed

    Thowfeik, Fathima Shazna; AbdulSalam, Safnas F; Wunderlich, Mark; Wyder, Michael; Greis, Kenneth D; Kadekaro, Ana L; Mulloy, James C; Merino, Edward J

    2015-11-01

    We designed ROS-activated cytotoxic agents (RACs) that are active against AML cancer cells. In this study, the mechanism of action and synergistic effects against cells coexpressing the AML oncogenes MLL-AF9 fusion and FLT3-ITD were investigated. One RAC (RAC1) had an IC50 value of 1.8±0.3 μm, with ninefold greater selectivity for transformed cells compared to untransformed cells. Treatment induced DNA strand breaks, apoptosis, and cell cycle arrest. Proteomics and transcriptomics revealed enhanced expression of the pentose phosphate pathway, DNA repair, and pathways common to cell stress. Western blotting confirmed repair by homologous recombination. Importantly, RAC1 treatment was synergistic in combination with multiple pathway-targeting therapies in AML cells but less so in untransformed cells. Together, these results demonstrate that RAC1 can selectively target poor prognosis AML and that it does so by creating DNA double-strand breaks that require homologous recombination.

  15. A ROS-Activatable Agent Elicits Homologous Recombination DNA Repair and Synergizes with Pathway Compounds

    PubMed Central

    Thowfeik, Fathima Shazna; AbdulSalam, Safnas F.; Wunderlich, Mark; Wyder, Michael; Greis, Kenneth D.; Kadekaro, Ana L.; Mulloy, James C.

    2016-01-01

    We designed ROS-activated cytotoxic agents (RACs) that are active against AML cancer cells. In this study, the mechanism of action and synergistic effects against cells coexpressing the AML oncogenes MLL-AF9 fusion and FLT3-ITD were investigated. One RAC (RAC1) had an IC50 value of 1.8 ± 0.3 µm, with ninefold greater selectivity for transformed cells compared to untransformed cells. Treatment induced DNA strand breaks, apoptosis, and cell cycle arrest. Proteomics and transcriptomics revealed enhanced expression of the pentose phosphate pathway, DNA repair, and pathways common to cell stress. Western blotting confirmed repair by homologous recombination. Importantly, RAC1 treatment was synergistic in combination with multiple pathway-targeting therapies in AML cells but less so in untransformed cells. Together, these results demonstrate that RAC1 can selectively target poor prognosis AML and that it does so by creating DNA double-strand breaks that require homologous recombination. PMID:26419938

  16. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    SciTech Connect

    Kwong, C.D.

    1990-10-09

    This goal is to synthesize a new naphthalene hydroxynaphthalene polymer model compound for use in coal combustion studies. na effort will also require the development of a synthetic procedure to synthesize this compound since it is unreported. As a result of our synthesis efforts, a number of potential precursors and Area's Analytical Section for characterization and identification. The synthesis of the pre-Bakefite intermediate has been identified as being key to the evaluation of our synthetic approach to the target compound. During this quarter, we have been reevaluating our synthetic approach while we have begun trying to synthesize this compound. As a result of our reevaluation, we also have been considering slightly modified target compounds which might be obtained by more direct routes or from commercially available materials. We also targeted simplified intermediates which would expedite our evaluation of the feasibility of the Bakelite process for the final polymerization, the key step of our suggested scheme. The results of our simplified model compound will also provide data to help us determine any modifications that will be required.

  17. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    SciTech Connect

    Kwong, C.D.

    1991-01-15

    The goal is to synthesize a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. This effort will also require the development of a synthetic procedure to synthesize this compound since it is unreported. Our synthesis efforts have resulted in the preparation of a number of potential precursors and intermediates. These compounds were submitted to the Organic Chemistry Research Area's Analytical Section for characterization and identification. The synthesis of the pre-Bakelite intermediate has continued to be the focus of our efforts. We first modified the target intermediate slightly to allow this compound to be obtained by a more direct route, using commercially available materials. Since then, we have further simplified intermediate to expedite our evaluation of the feasibility of the Bakelite process for the final polymerization, the key step of our suggested scheme.

  18. Gallium Compounds Exhibit Potential as New Therapeutic Agents against Mycobacterium abscessus

    PubMed Central

    Abdalla, Maher Y.; Switzer, Barbara L.; Goss, Christopher H.; Aitken, Moira L.; Singh, Pradeep K.

    2015-01-01

    The rapidly growing nontuberculous mycobacterial species Mycobacterium abscessus has recently emerged as an important pathogen in patients with cystic fibrosis (CF). Treatment options are limited because of the organism's innate resistance to standard antituberculous antibiotics, as well as other currently available antibiotics. New antibiotic approaches to the treatment of M. abscessus are urgently needed. The goal of the present study was to assess the growth-inhibitory activity of different Ga compounds against an American Type Culture Collection (ATCC) strain and clinical isolates of M. abscessus obtained from CF and other patients. In our results, using Ga(NO3)3 and all of the other Ga compounds tested inhibited the growth of ATCC 19977 and clinical isolates of M. abscessus. Inhibition was mediated by disrupting iron uptake, as the addition of exogenous iron (Fe) restored basal growth. There were modest differences in inhibition among the isolates for the same Ga chelates, and for most Ga chelates there was only a slight difference in potency from Ga(NO3)3. In contrast, Ga-protoporphyrin completely and significantly inhibited the ATCC strain and clinical isolates of M. abscessus at much lower concentrations than Ga(NO3)3. In in vitro broth culture, Ga-protoporphyrin was more potent than Ga(NO3)3. When M. abscessus growth inside the human macrophage THP-1 cell line was assessed, Ga-protoporphyrin was >20 times more active than Ga(NO3)3. The present work suggests that Ga exhibits potent growth-inhibitory capacity against the ATCC strain, as well as against antibiotic-resistant clinical isolates of M. abscessus, including the highly antibiotic-resistant strain MC2638. Ga-based therapy offers the potential for further development as a novel therapy against M. abscessus. PMID:26033732

  19. Gallium Compounds Exhibit Potential as New Therapeutic Agents against Mycobacterium abscessus.

    PubMed

    Abdalla, Maher Y; Switzer, Barbara L; Goss, Christopher H; Aitken, Moira L; Singh, Pradeep K; Britigan, Bradley E

    2015-08-01

    The rapidly growing nontuberculous mycobacterial species Mycobacterium abscessus has recently emerged as an important pathogen in patients with cystic fibrosis (CF). Treatment options are limited because of the organism's innate resistance to standard antituberculous antibiotics, as well as other currently available antibiotics. New antibiotic approaches to the treatment of M. abscessus are urgently needed. The goal of the present study was to assess the growth-inhibitory activity of different Ga compounds against an American Type Culture Collection (ATCC) strain and clinical isolates of M. abscessus obtained from CF and other patients. In our results, using Ga(NO3)3 and all of the other Ga compounds tested inhibited the growth of ATCC 19977 and clinical isolates of M. abscessus. Inhibition was mediated by disrupting iron uptake, as the addition of exogenous iron (Fe) restored basal growth. There were modest differences in inhibition among the isolates for the same Ga chelates, and for most Ga chelates there was only a slight difference in potency from Ga(NO3)3. In contrast, Ga-protoporphyrin completely and significantly inhibited the ATCC strain and clinical isolates of M. abscessus at much lower concentrations than Ga(NO3)3. In in vitro broth culture, Ga-protoporphyrin was more potent than Ga(NO3)3. When M. abscessus growth inside the human macrophage THP-1 cell line was assessed, Ga-protoporphyrin was >20 times more active than Ga(NO3)3. The present work suggests that Ga exhibits potent growth-inhibitory capacity against the ATCC strain, as well as against antibiotic-resistant clinical isolates of M. abscessus, including the highly antibiotic-resistant strain MC2638. Ga-based therapy offers the potential for further development as a novel therapy against M. abscessus.

  20. Modeling and Visualizing Flow of Chemical Agents Across Complex Terrain

    NASA Technical Reports Server (NTRS)

    Kao, David; Kramer, Marc; Chaderjian, Neal

    2005-01-01

    Release of chemical agents across complex terrain presents a real threat to homeland security. Modeling and visualization tools are being developed that capture flow fluid terrain interaction as well as point dispersal downstream flow paths. These analytic tools when coupled with UAV atmospheric observations provide predictive capabilities to allow for rapid emergency response as well as developing a comprehensive preemptive counter-threat evacuation plan. The visualization tools involve high-end computing and massive parallel processing combined with texture mapping. We demonstrate our approach across a mountainous portion of North California under two contrasting meteorological conditions. Animations depicting flow over this geographical location provide immediate assistance in decision support and crisis management.

  1. Synthesis of model compounds for coal liquification research

    SciTech Connect

    Sen, P.K.

    1990-10-08

    Research continued on the synthesis of model compounds for coal liquefaction research. This report covers the actual laboratory investigation performed during the reporting period in order to attain the stated objective of the project, viz, the synthesis of a model compound containing tetrahydronaphthalene, naphthalene and phenyl moieties linked by methylene, ethylene and ether bonds. The overall synthetic approach aimed at obtaining the end product has been broken down into three major steps that involve the synthesis of three key reactive intermediates. These are: (1) 3,5-dimethyl-5-bromobenzyl chloride, (2) 1-chloromethylene-2-hydroxytetralin and (3) 2-chloromethylene-1-hydroxynaphthalene.

  2. Using Agent Based Modeling (ABM) to Develop Cultural Interaction Simulations

    NASA Technical Reports Server (NTRS)

    Drucker, Nick; Jones, Phillip N.

    2012-01-01

    Today, most cultural training is based on or built around "cultural engagements" or discrete interactions between the individual learner and one or more cultural "others". Often, success in the engagement is the end or the objective. In reality, these interactions usually involve secondary and tertiary effects with potentially wide ranging consequences. The concern is that learning culture within a strict engagement context might lead to "checklist" cultural thinking that will not empower learners to understand the full consequence of their actions. We propose the use of agent based modeling (ABM) to collect, store, and, simulating the effects of social networks, promulgate engagement effects over time, distance, and consequence. The ABM development allows for rapid modification to re-create any number of population types, extending the applicability of the model to any requirement for social modeling.

  3. Phosphine-gold(I) compounds as anticancer agents: general description and mechanisms of action.

    PubMed

    Lima, João Carlos; Rodriguez, Laura

    2011-12-01

    Gold complexes have been explored as metallodrugs with great potential applications as antitumoral agents. In particular, gold-phosphine derivatives seemed quite promising since the use of the antiarthritic auranofin drug (thiolate-Au-PEt3 complex) presented also biological activity against different cancer cells. So, different auranofin analogues have been explored within this context and for this reason, the main number of phosphine-gold complexes developed with this goal contain thiolate ligands. Other complexes have been also studied such as tetrahedral bis(phosphine)gold(I) and phosphine-gold-halides. Very recently, phosphine-gold-alkynyl complexes have also shown very interesting biological activities although few reports are published related to them. Their mechanism of action seems to be clearly different that the used by platinum drugs (DNA intercalating processes) and recent studies point to be related to the inhibition of Trx reductase. Cellular uptake and biodistribution studies are well reported in the original works but the use of luminescence techniques is relatively less explored. For this, the use of these techniques is also specifically reported in this review.

  4. [Oxidation of nicotine and chelating agent by mercury(II)-compounds].

    PubMed

    Möhrle, H; Berlitz, J

    2008-01-01

    The dehydrogenation of (S)-nicotine (1) with mercuric acetate in diluted acetic acid yields no cotinine (3), but reacts only to the iminium stage, resulting far predominant the 5'-iminium structure without affecting the chiral center at 2', therefore the reduction with borohydride nearly quantitatively gives rise to (S)-nicotine (1). For the preparation of cotinine (3) the best method proves the oxidation of (S)-1 with the equimolecular complex Hg(II)-EDTA in pure water. With preliminary alkalization of the preparation an oxidation also of the liberated EDTA to iminodiacetic acid (10) and oxalic acid (15) occurs. This side reaction increase with an excess of chelating agent, which makes the precipitation of mercury as measuring system for control of the dehydrogenation invalid. Surprising is the nearly complete failure of the dehydrogenation to the tertiary carbenium ion and the consecutive reaction of the secondary carbenium ion 5, which in equilibrium with its carbinolamine 5a is again dehydrogenated with Hg(II)-EDTA to the lactam 3 with retention of the configuration. PMID:18271295

  5. Synthesis and evaluation of novel polysaccharide-Gd-DTPA compounds as contrast agent for MRI

    NASA Astrophysics Data System (ADS)

    Sun, Guoying; Feng, Jianghua; Jing, Fengying; Pei, Fengkui; Liu, Maili

    2003-09-01

    Macromolecular conjugates of two kinds of natural polysaccharides, that from Panax quinquefolium linn (PQPS) and Ganoderma applanatum pat (GAPS), with gadolinium-diethylenetriaminepenta-acetic acid (Gd-DTPA) have been synthesized and characterized by means of FTIR, elementary analysis and ICP-AES. Their stability was investigated by competition study with Ca 2+, EDTA (ethylenediaminetetraacetic acid) and DTPA. Polysaccharide-bound complexes exhibit T1 relaxivities of 1.5-1.7 times that of Gd-DTPA in D 2O at 25°C and 9.4 T. MR imaging of Sprague-Dawley (SD) rats showed remarkable enhancement in rat liver and kidney after i.v. injection of these two complexes: liver parenchyma 60.9±5.6%, 57.8±7.4% at 65-85 min; kidney 144.9±14.5%, 199.9±25.4% at 10-30 min for PQPS-Gd-DTPA, GAPS-Gd-DTPA at gadolinium dose of 0.083 and 0.082 mmol/kg, respectively. Our preliminary in vivo and in vitro study indicates that the two kinds of polysaccharide-bound complexes are potential tissue-specific contrast agents for MRI.

  6. Modeling Natural Anti-Inflammatory Compounds by Molecular Topology

    PubMed Central

    Galvez-Llompart, María; Zanni, Riccardo; García-Domenech, Ramón

    2011-01-01

    One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with the remaining compounds (those not used in building up the model), has been carried out. Finally, a virtual screening on natural products was performed and 74 compounds showed actual anti-inflammatory activity. From them, 54 had been previously described as anti-inflammatory in the literature. This can be seen as a plus in the model validation and as a reinforcement of the role of Molecular Topology as an efficient tool for the discovery of new anti-inflammatory natural compounds. PMID:22272145

  7. Ajoene (natural garlic compound): a new anti-leukaemia agent for AML therapy.

    PubMed

    Hassan, H T

    2004-07-01

    The reputation of garlic (Allium sativum) as an effective remedy for tumours extends back to the Egyptian Codex Ebers of 1550 b.c. Several garlic compounds including allicin and its corresponding sulfide inhibit the proliferation and induce apoptosis of several human non-leukaemia malignant cells including breast, bladder, colorectal, hepatic, prostate cancer, lymphoma and skin tumour cell lines. Ajoene (4,5,9-trithiadodeca-1,6,11-triene-9-oxide) is a garlic-derived compound produced most efficiently from pure allicin and has the advantage of a greater chemical stability than allicin. Several clinical trials and in vitro studies of ajoene have demonstrated its best-known anti-thrombosis, anti-microbial and cholesterol lowering activities. Recently, topic application of ajoene has produced significant clinical response in patients with skin basal cell carcinoma. Ajoene was shown to inhibit proliferation and induce apoptosis of several human leukaemia CD34-negative cells including HL-60, U937, HEL and OCIM-1. Also, ajoene induces 30% apoptosis in myeloblasts from chronic myeloid leukaemia patient in blast crisis. More significantly, ajoene profoundly enhanced the apoptotic effect of the two chemotherapeutic drugs: cytarabine and fludarabine in human CD34-positive resistant myeloid leukaemia cells through enhancing their bcl-2 inhibitory and caspase-3 activation activities. The two key anti-leukaemia biological actions of ajoene were the inhibition of proliferation and the induction of apoptosis. Studies have shown the anti-proliferation activity of ajoene to be associated with a block in the G2/M phase of cell cycle in human myeloid leukaemia cells. The apoptosis inducing activity of ajoene is via the mitochondria-dependent caspase cascade through a significant reduction of the anti-apoptotic bcl-2 that results in release of cytochrome c and the activation of caspase-3. Since acute myeloid leukaemia (AML) is a heterogeneous malignant disease in which disease

  8. Anticonvulsant discovery through animal models of status epilepticus induced by organophosphorus nerve agents and pesticides.

    PubMed

    McCarren, Hilary S; McDonough, John H

    2016-06-01

    Organophosphorus pesticides (OPs) and nerve agents (NAs) are highly toxic chemicals that pose a significant threat to human health worldwide. These compounds induce status epilepticus (SE) by irreversibly blocking the ability of acetylcholinesterase to break down acetylcholine at neural synapses. Animal models of organophosphate-induced SE are a crucial resource for identifying new anticonvulsant therapies. Here, we describe the development of various animal models of SE induced by NA or OP exposure. Experiments in nonhuman primates, rats, mice, and guinea pigs have helped to identify novel therapeutic targets in the central nervous system, with particular success at modulating GABAergic and glutamatergic receptors. The anticonvulsants identified by NA- and OP-induced SE models are well poised for fast advancement into clinical development, and their potential utility in the broader field of epilepsy should make them all the more attractive for commercial pursuit. PMID:27258770

  9. In vitro assessment of the effectiveness of non-nutritive sorbent materials as binding agents for boar taint compounds.

    PubMed

    Jen, K; Squires, E J

    2011-09-01

    Boar taint, an off-odor and an off-flavor in the meat from some uncastrated male pigs, is due to high levels of the testicular steroid hormone, androstenone, and the indole, skatole. Thus far, there are no known methods for controlling both androstenone and skatole through dietary means. We tested the adsorbent agents, cholestyramine (CH), activated carbon (AC), tween-60 (Tween), bentonite (BNT) and polyvinylpolypyrrolidone (PVPP) for binding androstenone, estrone (E(1)), estrone sulfate (E(1)S) and skatole from buffer solutions in an in vitro system. The goal was to determine the potential utility of these binding agents as feed additives to control boar taint. Michaelis-Menten analysis was utilized to determine the effectiveness of the adsorbents. At pH 7.4, E(1)S was bound to AC and CH with the highest B(max) (maximum binding), whereas Tween and AC had the greatest B(max) for E(1). The B(max) for skatole at pH 7.4 was highest for AC, CH and PVPP. AC had a higher B(max) for androstenone than CH and Tween. The B(max) values at pH 3.0 with E(1)S for AC and CH were essentially 100%, whereas the binding of Tween to E(1)S at pH 3.0 decreased by 49.5% from binding at pH 7.4 (P < 0.05). The Ad(int) values, which represent efficiency of binding, illustrated that AC bound E(1), androstenone and skatole with greater efficiency than the other binding agents at pH 7.4, whereas AC bound E(1)S as efficiently as CH. We conclude that AC was the most effective adsorbent agent for binding E(1), E(1)S, androstenone and skatole in vitro, followed by CH, Tween, PVPP and lastly BNT. These adsorbent agents may be useful for binding boar taint compounds in in vivo studies to decrease the risk of boar taint.

  10. From Agents to Continuous Change via Aesthetics: Learning Mechanics with Visual Agent-Based Computational Modeling

    ERIC Educational Resources Information Center

    Sengupta, Pratim; Farris, Amy Voss; Wright, Mason

    2012-01-01

    Novice learners find motion as a continuous process of change challenging to understand. In this paper, we present a pedagogical approach based on agent-based, visual programming to address this issue. Integrating agent-based programming, in particular, Logo programming, with curricular science has been shown to be challenging in previous research…

  11. Validation techniques of agent based modelling for geospatial simulations

    NASA Astrophysics Data System (ADS)

    Darvishi, M.; Ahmadi, G.

    2014-10-01

    One of the most interesting aspects of modelling and simulation study is to describe the real world phenomena that have specific properties; especially those that are in large scales and have dynamic and complex behaviours. Studying these phenomena in the laboratory is costly and in most cases it is impossible. Therefore, Miniaturization of world phenomena in the framework of a model in order to simulate the real phenomena is a reasonable and scientific approach to understand the world. Agent-based modelling and simulation (ABMS) is a new modelling method comprising of multiple interacting agent. They have been used in the different areas; for instance, geographic information system (GIS), biology, economics, social science and computer science. The emergence of ABM toolkits in GIS software libraries (e.g. ESRI's ArcGIS, OpenMap, GeoTools, etc) for geospatial modelling is an indication of the growing interest of users to use of special capabilities of ABMS. Since ABMS is inherently similar to human cognition, therefore it could be built easily and applicable to wide range applications than a traditional simulation. But a key challenge about ABMS is difficulty in their validation and verification. Because of frequent emergence patterns, strong dynamics in the system and the complex nature of ABMS, it is hard to validate and verify ABMS by conventional validation methods. Therefore, attempt to find appropriate validation techniques for ABM seems to be necessary. In this paper, after reviewing on Principles and Concepts of ABM for and its applications, the validation techniques and challenges of ABM validation are discussed.

  12. Molecular targets of organophosphorus compounds and antidotal agents on nicotinic, glutamatergic and gabaergic synapses. Appendix 1. Final report

    SciTech Connect

    Albuquerque, E.X.

    1994-03-16

    There are several major motivators behind this work. We need to understand OP intoxication sufficiently to provide insight and direction for development of improved antidotal therapy. The persistent environmental use of chemical insecticides, which some feel is necessary for optimal agricultural production but others challenge vehemently, requires that we understand the toxicological consequences of such use. Also, OPs have such a powerful effect or, vital functions, it could be immensely beneficial to understand in great detail the physiological mechanisms that are targeted by OPs. Such information could benefit medical treatments of diseases and pathologies other than those directly caused by OPs. Finally, we hope to present the material in a manner that will be instructive to a broad spectrum of professionals in pharmacology and toxicology. Where it is appropriate, we may draw heavily from other topical reviews. In all cases, we will provide citations to original work and/or well-referenced RA I, Lab Animals, Rats, Frogs, Compounds, Nerve Agents, Organophosphorous, BD, CD Agents, XCSM, Neurotransmitters, Receptors, Ion Channel, Oximes.

  13. Synthesis and Utilization of Trialkylammonium-Substituted Cyclodextrins as Water-Soluble Chiral NMR Solvating Agents for Anionic Compounds.

    PubMed

    Dowey, Alison E; Puentes, Cira Mollings; Carey-Hatch, Mira; Sandridge, Keyana L; Krishna, Nikhil B; Wenzel, Thomas J

    2016-04-01

    Cationic trialkylammonium-substituted α-, β-, and γ-cyclodextrins containing trimethyl-, triethyl-, and tri-n-propylammonium substituent groups were synthesized and analyzed for utility as water-soluble chiral nuclear magnetic resonance (NMR) solvating agents. Racemic and enantiomerically pure (3-chloro-2-hydroxypropyl)trimethyl-, triethyl-, and tri-n-propyl ammonium chloride were synthesized from the corresponding trialkyl amine hydrochloride and either racemic or enantiomerically pure epichlorohydrin. The ammonium salts were then reacted with α-, β-, and γ-cyclodextrins at basic pH to provide the corresponding randomly substituted cationic cyclodextrins. The (1) H NMR spectra of a range of anionic, aromatic compounds was recorded with the cationic cyclodextrins. Cyclodextrins with a single stereochemistry at the hydroxy group on the (2-hydroxypropyl)trialkylammonium chloride substituent were often but not always more effective than the corresponding cyclodextrin in which the C-2 position was racemic. In several cases, the larger triethyl or tri-n-propyl derivatives were more effective than the corresponding trimethyl derivative at causing enantiomeric differentiation. None of the cyclodextrin derivatives were consistently the most effective for all of the anionic compounds studied.

  14. Synthesis and Utilization of Trialkylammonium-Substituted Cyclodextrins as Water-Soluble Chiral NMR Solvating Agents for Anionic Compounds.

    PubMed

    Dowey, Alison E; Puentes, Cira Mollings; Carey-Hatch, Mira; Sandridge, Keyana L; Krishna, Nikhil B; Wenzel, Thomas J

    2016-04-01

    Cationic trialkylammonium-substituted α-, β-, and γ-cyclodextrins containing trimethyl-, triethyl-, and tri-n-propylammonium substituent groups were synthesized and analyzed for utility as water-soluble chiral nuclear magnetic resonance (NMR) solvating agents. Racemic and enantiomerically pure (3-chloro-2-hydroxypropyl)trimethyl-, triethyl-, and tri-n-propyl ammonium chloride were synthesized from the corresponding trialkyl amine hydrochloride and either racemic or enantiomerically pure epichlorohydrin. The ammonium salts were then reacted with α-, β-, and γ-cyclodextrins at basic pH to provide the corresponding randomly substituted cationic cyclodextrins. The (1) H NMR spectra of a range of anionic, aromatic compounds was recorded with the cationic cyclodextrins. Cyclodextrins with a single stereochemistry at the hydroxy group on the (2-hydroxypropyl)trialkylammonium chloride substituent were often but not always more effective than the corresponding cyclodextrin in which the C-2 position was racemic. In several cases, the larger triethyl or tri-n-propyl derivatives were more effective than the corresponding trimethyl derivative at causing enantiomeric differentiation. None of the cyclodextrin derivatives were consistently the most effective for all of the anionic compounds studied. PMID:26881414

  15. Modeling emissions of volatile organic compounds from silage

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Volatile organic compounds (VOCs), necessary reactants for photochemical smog formation, are emitted from numerous sources. Limited available data suggest that dairy farms emit VOCs with cattle feed, primarily silage, being the primary source. Process-based models of VOC transfer within and from si...

  16. Laccase-mediator catalyzed conversion of model lignin compounds

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Laccases play an important role in the biological breakdown of lignin and have great potential in the deconstruction of lignocellulosic feedstocks. We examined a variety of laccases, both commercially prepared and crude extracts, for their ability to oxidize three model lignol compounds (p-coumaryl...

  17. Carbamate nerve agent prophylatics exhibit distinct toxicological effects in the zebrafish embryo model.

    PubMed

    Fischer, Audrey; Wolman, Marc; Granato, Michael; Parsons, Michael; McCallion, Andrew S; Proescher, Jody; English, Emily

    2015-01-01

    Pyridostigmine bromide (PB) is an FDA-approved drug for the treatment of myasthenia gravis and a prophylactic pre-treatment for organophosphate nerve agent poisoning. Current methods for evaluating nerve agent treatments include enzymatic studies and mammalian models. Rapid whole animal screening tools for assessing the effects of nerve agent pre-treatment and post-exposure drugs represent an underdeveloped area of research. We used zebrafish as a model for acute and chronic developmental exposure to PB and two related carbamate acetylcholinesterase (AChE) inhibitors, neostigmine bromide (NB) and physostigmine (PS). Lethal doses and gross morphological phenotypes resulting from exposure to sub-lethal doses of these compounds were determined. Quantitative analyses of motility impairment and AChE enzyme inhibition were used to determine optimal dosing conditions for evaluation of the effects of carbamate exposures on neuronal development; ~50% impairment of response to startle stimuli and >50% inhibition of AChE activity were observed at 80 mMPB, 20 mM NB and 0.1 mM PS. PB induced stunted somite length, but no other phenotypic effects were observed. In contrast, NB and PS induced more severe phenotypic morphological defects than PB as well as neurite outgrowth mislocalization. Additionally, NB induced mislocalization of nicotinic acetylcholine receptors, resulting in impaired synapse formation. Taken together, these data suggest that altered patterns of neuronal connectivity contribute to the developmental neurotoxicity of carbamates and demonstrate the utility of the zebrafish model for distinguishing subtle structure-based differential effects of AChE inhibitors, which include nerve agents, pesticides and drugs.

  18. Stylized facts from a threshold-based heterogeneous agent model

    NASA Astrophysics Data System (ADS)

    Cross, R.; Grinfeld, M.; Lamba, H.; Seaman, T.

    2007-05-01

    A class of heterogeneous agent models is investigated where investors switch trading position whenever their motivation to do so exceeds some critical threshold. These motivations can be psychological in nature or reflect behaviour suggested by the efficient market hypothesis (EMH). By introducing different propensities into a baseline model that displays EMH behaviour, one can attempt to isolate their effects upon the market dynamics. The simulation results indicate that the introduction of a herding propensity results in excess kurtosis and power-law decay consistent with those observed in actual return distributions, but not in significant long-term volatility correlations. Possible alternatives for introducing such long-term volatility correlations are then identified and discussed.

  19. On agent-based modeling and computational social science

    PubMed Central

    Conte, Rosaria; Paolucci, Mario

    2014-01-01

    In the first part of the paper, the field of agent-based modeling (ABM) is discussed focusing on the role of generative theories, aiming at explaining phenomena by growing them. After a brief analysis of the major strengths of the field some crucial weaknesses are analyzed. In particular, the generative power of ABM is found to have been underexploited, as the pressure for simple recipes has prevailed and shadowed the application of rich cognitive models. In the second part of the paper, the renewal of interest for Computational Social Science (CSS) is focused upon, and several of its variants, such as deductive, generative, and complex CSS, are identified and described. In the concluding remarks, an interdisciplinary variant, which takes after ABM, reconciling it with the quantitative one, is proposed as a fundamental requirement for a new program of the CSS. PMID:25071642

  20. An agent-based mathematical model about carp aggregation

    NASA Astrophysics Data System (ADS)

    Liang, Yu; Wu, Chao

    2005-05-01

    This work presents an agent-based mathematical model to simulate the aggregation of carp, a harmful fish in North America. The referred mathematical model is derived from the following assumptions: (1) instead of the consensus among every carps involved in the aggregation, the aggregation of carp is completely a random and spontaneous physical behavior of numerous of independent carp; (2) carp aggregation is a collective effect of inter-carp and carp-environment interaction; (3) the inter-carp interaction can be derived from the statistical analytics about large-scale observed data. The proposed mathematical model is mainly based on empirical inter-carp force field, whose effect is featured with repulsion, parallel orientation, attraction, out-of-perception zone, and blind. Based on above mathematical model, the aggregation behavior of carp is formulated and preliminary simulation results about the aggregation of small number of carps within simple environment are provided. Further experiment-based validation about the mathematical model will be made in our future work.

  1. Strengthening Theoretical Testing in Criminology Using Agent-based Modeling

    PubMed Central

    Groff, Elizabeth R.

    2014-01-01

    Objectives: The Journal of Research in Crime and Delinquency (JRCD) has published important contributions to both criminological theory and associated empirical tests. In this article, we consider some of the challenges associated with traditional approaches to social science research, and discuss a complementary approach that is gaining popularity—agent-based computational modeling—that may offer new opportunities to strengthen theories of crime and develop insights into phenomena of interest. Method: Two literature reviews are completed. The aim of the first is to identify those articles published in JRCD that have been the most influential and to classify the theoretical perspectives taken. The second is intended to identify those studies that have used an agent-based model (ABM) to examine criminological theories and to identify which theories have been explored. Results: Ecological theories of crime pattern formation have received the most attention from researchers using ABMs, but many other criminological theories are amenable to testing using such methods. Conclusion: Traditional methods of theory development and testing suffer from a number of potential issues that a more systematic use of ABMs—not without its own issues—may help to overcome. ABMs should become another method in the criminologists toolbox to aid theory testing and falsification. PMID:25419001

  2. Representations in dynamical embodied agents: re-analyzing a minimally cognitive model agent.

    PubMed

    Mirolli, Marco

    2012-07-01

    Understanding the role of ''representations'' in cognitive science is a fundamental problem facing the emerging framework of embodied, situated, dynamical cognition. To make progress, I follow the approach proposed by an influential representational skeptic, Randall Beer: building artificial agents capable of minimally cognitive behaviors and assessing whether their internal states can be considered to involve representations. Hence, I operationalize the concept of representing as ''standing in,'' and I look for representations in embodied agents involved in simple categorization tasks. In a first experiment, no representation can be found, but the relevance of the task is undermined by the fact that agents with no internal states can reach high performance. A simple modification makes the task more "representationally hungry," and in this case, agents' internal states are found to qualify as representations. I conclude by discussing the benefits of reconciling the embodied-dynamical approach with the notion of representation.

  3. Priming of plant resistance by natural compounds. Hexanoic acid as a model

    PubMed Central

    Aranega-Bou, Paz; de la O Leyva, Maria; Finiti, Ivan; García-Agustín, Pilar; González-Bosch, Carmen

    2014-01-01

    Some alternative control strategies of currently emerging plant diseases are based on the use of resistance inducers. This review highlights the recent advances made in the characterization of natural compounds that induce resistance by a priming mechanism. These include vitamins, chitosans, oligogalacturonides, volatile organic compounds, azelaic and pipecolic acid, among others. Overall, other than providing novel disease control strategies that meet environmental regulations, natural priming agents are valuable tools to help unravel the complex mechanisms underlying the induced resistance (IR) phenomenon. The data presented in this review reflect the novel contributions made from studying these natural plant inducers, with special emphasis placed on hexanoic acid (Hx), proposed herein as a model tool for this research field. Hx is a potent natural priming agent of proven efficiency in a wide range of host plants and pathogens. It can early activate broad-spectrum defenses by inducing callose deposition and the salicylic acid (SA) and jasmonic acid (JA) pathways. Later it can prime pathogen-specific responses according to the pathogen’s lifestyle. Interestingly, Hx primes redox-related genes to produce an anti-oxidant protective effect, which might be critical for limiting the infection of necrotrophs. Our Hx-IR findings also strongly suggest that it is an attractive tool for the molecular characterization of the plant alarmed state, with the added advantage of it being a natural compound. PMID:25324848

  4. Modeling toxic compounds from nitric oxide emission measurements

    NASA Astrophysics Data System (ADS)

    Vallero, Daniel A.; Peirce, Jeffrey; Cho, Ki Don

    Determining the amount and rate of degradation of toxic pollutants in soil and groundwater is difficult and often requires invasive techniques, such as deploying extensive monitoring well networks. Even with these networks, degradation rates across entire systems cannot readily be extrapolated from the samples. When organic compounds are degraded by microbes, especially nitrifying bacteria, oxides or nitrogen (NO x) are released to the atmosphere. Thus, the flux of nitric oxide (NO) from the soil to the lower troposphere can be used to predict the rate at which organic compounds are degraded. By characterizing and applying biogenic and anthropogenic processes in soils the rates of degradation of organic compounds. Toluene was selected as a representative of toxic aromatic compounds, since it is inherently toxic, it is a substituted benzene compound and is listed as a hazardous air pollutant under Section 12 of the Clean Air Act Amendments of 1990. Measured toluene concentrations in soil, microbial population growth and NO fluxes in chamber studies were used to develop and parameterize a numerical model based on carbon and nitrogen cycling. These measurements, in turn, were used as indicators of bioremediation of air toxic (i.e. toluene) concentrations. The model found that chemical concentration, soil microbial abundance, and NO production can be directly related to the experimental results (significant at P < 0.01) for all toluene concentrations tested. This indicates that the model may prove useful in monitoring and predicting the fate of toxic aromatic contaminants in a complex soil system. It may also be useful in predicting the release of ozone precursors, such as changes in reservoirs of hydrocarbons and oxides of nitrogen. As such, the model may be a tool for decision makers in ozone non-attainment areas.

  5. Effect of antibrowning agents on browning and intermediate formation in the glucose-glutamic acid model.

    PubMed

    Lim, Seong-Il; Kwak, Eun-Jung; Lee, Ok-Hwan; Lee, Boo-Yong

    2010-10-01

    In this study, the inhibitory effects of antibrowning agents on browning and the formation of intermediates such as 3-deoxyglucosone (3-DG) and hydroxymethylfurfural (HMF) were evaluated with a glucose-glutamic acid model for soybean paste. The initial antibrowning capacity was measured in the following order: pentasodium tripolyphosphate < citric acid and oxalic acid < cysteine and glutathione < sodium sulfite. Our data showed that antibrowning agents, such as pentasodium tripolyphosphate, citric acid, and oxalic acid, were maintained antibrowning capacities during storage at both 4 and 30 °C, respectively. However, both cysteine and glutathione was reduced with storage time, especially in the air. A marked effect of nitrogen treatment was noted for 3 of the antibrowning agents after storage in air at 30 °C in the following order: sodium sulfite < cysteine < glutathione. The formation ratio of 3-DG and HMF was higher after storage at 30 °C than at 4 °C. These compounds were produced most abundantly in the presence of sodium sulfite, and the yields were not related significantly to the degree of browning. Citric acid and oxalic acid were identified as the most effective in inhibitors of browning and intermediates, even during storage in air at 30 °C.

  6. Dynamic calibration of agent-based models using data assimilation

    PubMed Central

    Ward, Jonathan A.; Evans, Andrew J.; Malleson, Nicolas S.

    2016-01-01

    A widespread approach to investigating the dynamical behaviour of complex social systems is via agent-based models (ABMs). In this paper, we describe how such models can be dynamically calibrated using the ensemble Kalman filter (EnKF), a standard method of data assimilation. Our goal is twofold. First, we want to present the EnKF in a simple setting for the benefit of ABM practitioners who are unfamiliar with it. Second, we want to illustrate to data assimilation experts the value of using such methods in the context of ABMs of complex social systems and the new challenges these types of model present. We work towards these goals within the context of a simple question of practical value: how many people are there in Leeds (or any other major city) right now? We build a hierarchy of exemplar models that we use to demonstrate how to apply the EnKF and calibrate these using open data of footfall counts in Leeds. PMID:27152214

  7. A multi-interacting-agent model for financial markets

    NASA Astrophysics Data System (ADS)

    Queirós, Sílvio M. Duarte; Curado, E. M. F.; Nobre, F. D.

    2007-02-01

    Microscopic models, which resemble random magnetic systems, have been used recently in the literature for the description of financial markets. In the present work, a model with many interacting agents, similar to an Ising random magnet with infinite-range interactions, is investigated. The introduction of a local-field term, depending on the absolute value of a magnetization-like parameter-which measures the volatility of a financial market-leads to a significant improvement with respect to previously studied models in the literature. By investigating the return time series, we show that several features, characteristic of real financial markets, are better reproduced by the present model. In particular, within this approach one is able to provide a proper behavior for the following properties: (i) the power-law tails and the nonzero skewness of the probability distribution of returns; (ii) the exponential decay of the two-time autocorrelation function of returns, typical of high-frequency financial data; (iii) the so-called “leverage effect”, which corresponds to a negative correlation between past returns and future volatility.

  8. Dynamic calibration of agent-based models using data assimilation.

    PubMed

    Ward, Jonathan A; Evans, Andrew J; Malleson, Nicolas S

    2016-04-01

    A widespread approach to investigating the dynamical behaviour of complex social systems is via agent-based models (ABMs). In this paper, we describe how such models can be dynamically calibrated using the ensemble Kalman filter (EnKF), a standard method of data assimilation. Our goal is twofold. First, we want to present the EnKF in a simple setting for the benefit of ABM practitioners who are unfamiliar with it. Second, we want to illustrate to data assimilation experts the value of using such methods in the context of ABMs of complex social systems and the new challenges these types of model present. We work towards these goals within the context of a simple question of practical value: how many people are there in Leeds (or any other major city) right now? We build a hierarchy of exemplar models that we use to demonstrate how to apply the EnKF and calibrate these using open data of footfall counts in Leeds. PMID:27152214

  9. Agent-Based vs. Equation-based Epidemiological Models:A Model Selection Case Study

    SciTech Connect

    Sukumar, Sreenivas R; Nutaro, James J

    2012-01-01

    This paper is motivated by the need to design model validation strategies for epidemiological disease-spread models. We consider both agent-based and equation-based models of pandemic disease spread and study the nuances and complexities one has to consider from the perspective of model validation. For this purpose, we instantiate an equation based model and an agent based model of the 1918 Spanish flu and we leverage data published in the literature for our case- study. We present our observations from the perspective of each implementation and discuss the application of model-selection criteria to compare the risk in choosing one modeling paradigm to another. We conclude with a discussion of our experience and document future ideas for a model validation framework.

  10. Modeling Emissions of Volatile Organic Compounds from New Carpets

    SciTech Connect

    Little, J.C.; Hodgson, A.T.; Gadgil, A.J.

    1993-02-01

    A simple model is proposed to account for observed emissions of volatile organic compounds (VOCs) from new carpets. The model assumes that the VOCs originate predominantly in a uniform slab of polymer backing material. Parameters for the model (the initial concentration of a VOC in the polymer, a diffusion coefficient and an equilibrium polymer/air partition coefficient) are obtained from experimental data produced by a previous chamber study. The diffusion coefficients generally decrease as the molecular weight of the VOCs increase, while the polymer/air partition coefficients generally increase as the vapor pressure of the compounds decrease. In addition, for two of the study carpets that have a styrene-butadiene rubber (SBR) backing, the diffusion and partition coefficients are similar to independently reported values for SBR. The results suggest that predictions of VOCs emissions from new carpets may be possible based solely on a knowledge of the physical properties of the relevant compounds and the carpet backing material. However, a more rigorous validation of the model is desirable.

  11. Model Checking Degrees of Belief in a System of Agents

    NASA Technical Reports Server (NTRS)

    Raimondi, Franco; Primero, Giuseppe; Rungta, Neha

    2014-01-01

    Reasoning about degrees of belief has been investigated in the past by a number of authors and has a number of practical applications in real life. In this paper we present a unified framework to model and verify degrees of belief in a system of agents. In particular, we describe an extension of the temporal-epistemic logic CTLK and we introduce a semantics based on interpreted systems for this extension. In this way, degrees of beliefs do not need to be provided externally, but can be derived automatically from the possible executions of the system, thereby providing a computationally grounded formalism. We leverage the semantics to (a) construct a model checking algorithm, (b) investigate its complexity, (c) provide a Java implementation of the model checking algorithm, and (d) evaluate our approach using the standard benchmark of the dining cryptographers. Finally, we provide a detailed case study: using our framework and our implementation, we assess and verify the situational awareness of the pilot of Air France 447 flying in off-nominal conditions.

  12. Remote Continuous Wave and Pulsed Laser Raman Detection of Chemical Warfare Agents Simulants and Toxic Industrial Compounds

    NASA Astrophysics Data System (ADS)

    Ortiz-Rivera, William; Pacheco-Londoño, Leonardo C.; Hernández-Rivera, Samuel P.

    2010-09-01

    This study describes the design, assembly, testing and comparison of two Remote Raman Spectroscopy (RRS) systems intended for standoff detection of hazardous chemical liquids. Raman spectra of Chemical Warfare Agents Simulants (CWAS) and Toxic Industrial Compounds (TIC) were measured in the laboratory at a 6.6 m source-target distance using continuous wave (CW) laser detection. Standoff distances for pulsed measurements were 35 m for dimethyl methylphosphonate (DMMP) detection and 60, 90 and 140 m for cyclohexane detection. The prototype systems consisted of a Raman spectrometer equipped with a CCD detector (for CW measurements) and an I-CCD camera with time-gated electronics (for pulsed laser measurements), a reflecting telescope, a fiber optic assembly, a single-line CW laser source (514.5, 488.0, 351.1 and 363.8 nm) and a frequency-doubled single frequency Nd:YAG 532 nm laser (5 ns pulses at 10 Hz). The telescope was coupled to the spectrograph using an optical fiber, and filters were used to reject laser radiation and Rayleigh scattering. Two quartz convex lenses were used to collimate the light from the telescope from which the telescope-focusing eyepiece was removed, and direct it to the fiber optic assembly. To test the standoff sensing system, the Raman Telescope was used in the detection of liquid TIC: benzene, chlorobenzene, toluene, carbon tetrachloride, cyclohexane and carbon disulfide. Other compounds studied were CWAS: dimethylmethyl phosphonate, 2-chloroethyl ethyl sulfide and 2-(butylamino)-ethanethiol. Relative Raman scattering cross sections of liquid CWAS were measured using single-line sources at 532.0, 488.0, 363.8 and 351.1 nm. Samples were placed in glass and quartz vials at the standoff distances from the telescope for the Remote Raman measurements. The mass of DMMP present in water solutions was also quantified as part of the system performance tests.

  13. Spatial process and data models : toward integration of agent-based models and GIS.

    SciTech Connect

    Brown, D. G.; North, M. J.; Robinson, D. T.; Riolo, R.; Rand, W.; Decision and Information Sciences; Univ. of Michigan

    2007-10-01

    The use of object-orientation for both spatial data and spatial process models facilitates their integration, which can allow exploration and explanation of spatial-temporal phenomena. In order to better understand how tight coupling might proceed and to evaluate the possible functional and efficiency gains from such a tight coupling, we identify four key relationships affecting how geographic data (fields and objects) and agent-based process models can interact: identity, causal, temporal and topological. We discuss approaches to implementing tight integration, focusing on a middleware approach that links existing GIS and ABM development platforms, and illustrate the need and approaches with example agent-based models.

  14. Agent Based Modeling of Human Gut Microbiome Interactions and Perturbations

    PubMed Central

    Shashkova, Tatiana; Popenko, Anna; Tyakht, Alexander; Peskov, Kirill; Kosinsky, Yuri; Bogolubsky, Lev; Raigorodskii, Andrei; Ischenko, Dmitry; Alexeev, Dmitry; Govorun, Vadim

    2016-01-01

    Background Intestinal microbiota plays an important role in the human health. It is involved in the digestion and protects the host against external pathogens. Examination of the intestinal microbiome interactions is required for understanding of the community influence on host health. Studies of the microbiome can provide insight on methods of improving health, including specific clinical procedures for individual microbial community composition modification and microbiota correction by colonizing with new bacterial species or dietary changes. Methodology/Principal Findings In this work we report an agent-based model of interactions between two bacterial species and between species and the gut. The model is based on reactions describing bacterial fermentation of polysaccharides to acetate and propionate and fermentation of acetate to butyrate. Antibiotic treatment was chosen as disturbance factor and used to investigate stability of the system. System recovery after antibiotic treatment was analyzed as dependence on quantity of feedback interactions inside the community, therapy duration and amount of antibiotics. Bacterial species are known to mutate and acquire resistance to the antibiotics. The ability to mutate was considered to be a stochastic process, under this suggestion ratio of sensitive to resistant bacteria was calculated during antibiotic therapy and recovery. Conclusion/Significance The model confirms a hypothesis of feedbacks mechanisms necessity for providing functionality and stability of the system after disturbance. High fraction of bacterial community was shown to mutate during antibiotic treatment, though sensitive strains could become dominating after recovery. The recovery of sensitive strains is explained by fitness cost of the resistance. The model demonstrates not only quantitative dynamics of bacterial species, but also gives an ability to observe the emergent spatial structure and its alteration, depending on various feedback mechanisms

  15. A conceptual data model and modelling language for fields and agents

    NASA Astrophysics Data System (ADS)

    de Bakker, Merijn; de Jong, Kor; Schmitz, Oliver; Karssenberg, Derek

    2016-04-01

    Modelling is essential in order to understand environmental systems. Environmental systems are heterogeneous because they consist of fields and agents. Fields have a value defined everywhere at all times, for example surface elevation and temperature. Agents are bounded in space and time and have a value only within their bounds, for example biomass of a tree crown or the speed of a car. Many phenomena have properties of both fields and agents. Although many systems contain both fields and agents and integration of these concepts would be required for modelling, existing modelling frameworks concentrate on either agent-based or field-based modelling and are often low-level programming frameworks. A concept is lacking that integrates fields and agents in a way that is easy to use for modelers who are not software engineers. To address this issue, we develop a conceptual data model that represents fields and agents uniformly. We then show how the data model can be used in a high-level modelling language. The data model represents fields and agents in space-time. Also relations and networks can be represented using the same concepts. Using the conceptual data model we can represent static and mobile agents that may have spatial and temporal variation within their extent. The concepts we use are phenomenon, property set, item, property, domain and value. The phenomenon is the thing that is modelled, which can be any real world thing, for example trees. A phenomenon usually consists of several items, e.g. single trees. The domain is the spatiotemporal location and/or extent for which the items in the phenomenon are defined. Multiple different domains can coexist for a given phenomenon. For example a domain describing the extent of the trees and a domain describing the stem locations. The same goes for the property, which is an attribute of the thing that is being modeled. A property has a value, which is possibly discretized, for example the biomass over the tree crown

  16. Animal models that best reproduce the clinical manifestations of human intoxication with organophosphorus compounds.

    PubMed

    Pereira, Edna F R; Aracava, Yasco; DeTolla, Louis J; Beecham, E Jeffrey; Basinger, G William; Wakayama, Edgar J; Albuquerque, Edson X

    2014-08-01

    The translational capacity of data generated in preclinical toxicological studies is contingent upon several factors, including the appropriateness of the animal model. The primary objectives of this article are: 1) to analyze the natural history of acute and delayed signs and symptoms that develop following an acute exposure of humans to organophosphorus (OP) compounds, with an emphasis on nerve agents; 2) to identify animal models of the clinical manifestations of human exposure to OPs; and 3) to review the mechanisms that contribute to the immediate and delayed OP neurotoxicity. As discussed in this study, clinical manifestations of an acute exposure of humans to OP compounds can be faithfully reproduced in rodents and nonhuman primates. These manifestations include an acute cholinergic crisis in addition to signs of neurotoxicity that develop long after the OP exposure, particularly chronic neurologic deficits consisting of anxiety-related behavior and cognitive deficits, structural brain damage, and increased slow electroencephalographic frequencies. Because guinea pigs and nonhuman primates, like humans, have low levels of circulating carboxylesterases-the enzymes that metabolize and inactivate OP compounds-they stand out as appropriate animal models for studies of OP intoxication. These are critical points for the development of safe and effective therapeutic interventions against OP poisoning because approval of such therapies by the Food and Drug Administration is likely to rely on the Animal Efficacy Rule, which allows exclusive use of animal data as evidence of the effectiveness of a drug against pathologic conditions that cannot be ethically or feasibly tested in humans.

  17. Representations in Dynamical Embodied Agents: Re-Analyzing a Minimally Cognitive Model Agent

    ERIC Educational Resources Information Center

    Mirolli, Marco

    2012-01-01

    Understanding the role of "representations" in cognitive science is a fundamental problem facing the emerging framework of embodied, situated, dynamical cognition. To make progress, I follow the approach proposed by an influential representational skeptic, Randall Beer: building artificial agents capable of minimally cognitive behaviors and…

  18. Direct quantification of chemical warfare agents and related compounds at low ppt levels: comparing active capillary dielectric barrier discharge plasma ionization and secondary electrospray ionization mass spectrometry.

    PubMed

    Wolf, Jan-Christoph; Schaer, Martin; Siegenthaler, Peter; Zenobi, Renato

    2015-01-01

    A novel active capillary dielectric barrier discharge plasma ionization (DBDI) technique for mass spectrometry is applied to the direct detection of 13 chemical warfare related compounds, including sarin, and compared to secondary electrospray ionization (SESI) in terms of selectivity and sensitivity. The investigated compounds include an intact chemical warfare agent and structurally related molecules, hydrolysis products and/or precursors of highly toxic nerve agents (G-series, V-series, and "new" nerve agents), and blistering and incapacitating warfare agents. Well-defined analyte gas phase concentrations were generated by a pressure-assisted nanospray with consecutive thermal evaporation and dilution. Identification was achieved by selected reaction monitoring (SRM). The most abundant fragment ion intensity of each compound was used for quantification. For DBDI and SESI, absolute gas phase detection limits in the low ppt range (in MS/MS mode) were achieved for all compounds investigated. Although the sensitivity of both methods was comparable, the active capillary DBDI sensitivity was found to be dependent on the applied AC voltage, thus enabling direct tuning of the sensitivity and the in-source fragmentation, which may become a key feature in terms of field applicability. Our findings underline the applicability of DBDI and SESI for the direct, sensitive detection and quantification of several CWA types and their degradation products. Furthermore, they suggest the use of DBDI in combination with hand-held instruments for CWAs on-site monitoring.

  19. E-laboratories : agent-based modeling of electricity markets.

    SciTech Connect

    North, M.; Conzelmann, G.; Koritarov, V.; Macal, C.; Thimmapuram, P.; Veselka, T.

    2002-05-03

    Electricity markets are complex adaptive systems that operate under a wide range of rules that span a variety of time scales. These rules are imposed both from above by society and below by physics. Many electricity markets are undergoing or are about to undergo a transition from centrally regulated systems to decentralized markets. Furthermore, several electricity markets have recently undergone this transition with extremely unsatisfactory results, most notably in California. These high stakes transitions require the introduction of largely untested regulatory structures. Suitable laboratories that can be used to test regulatory structures before they are applied to real systems are needed. Agent-based models can provide such electronic laboratories or ''e-laboratories.'' To better understand the requirements of an electricity market e-laboratory, a live electricity market simulation was created. This experience helped to shape the development of the Electricity Market Complex Adaptive Systems (EMCAS) model. To explore EMCAS' potential as an e-laboratory, several variations of the live simulation were created. These variations probed the possible effects of changing power plant outages and price setting rules on electricity market prices.

  20. Agent-Based Knowledge Discovery for Modeling and Simulation

    SciTech Connect

    Haack, Jereme N.; Cowell, Andrew J.; Marshall, Eric J.; Fligg, Alan K.; Gregory, Michelle L.; McGrath, Liam R.

    2009-09-15

    This paper describes an approach to using agent technology to extend the automated discovery mechanism of the Knowledge Encapsulation Framework (KEF). KEF is a suite of tools to enable the linking of knowledge inputs (relevant, domain-specific evidence) to modeling and simulation projects, as well as other domains that require an effective collaborative workspace for knowledge-based tasks. This framework can be used to capture evidence (e.g., trusted material such as journal articles and government reports), discover new evidence (covering both trusted and social media), enable discussions surrounding domain-specific topics and provide automatically generated semantic annotations for improved corpus investigation. The current KEF implementation is presented within a semantic wiki environment, providing a simple but powerful collaborative space for team members to review, annotate, discuss and align evidence with their modeling frameworks. The novelty in this approach lies in the combination of automatically tagged and user-vetted resources, which increases user trust in the environment, leading to ease of adoption for the collaborative environment.

  1. Agent-based modeling to simulate the dengue spread

    NASA Astrophysics Data System (ADS)

    Deng, Chengbin; Tao, Haiyan; Ye, Zhiwei

    2008-10-01

    In this paper, we introduce a novel method ABM in simulating the unique process for the dengue spread. Dengue is an acute infectious disease with a long history of over 200 years. Unlike the diseases that can be transmitted directly from person to person, dengue spreads through a must vector of mosquitoes. There is still no any special effective medicine and vaccine for dengue up till now. The best way to prevent dengue spread is to take precautions beforehand. Thus, it is crucial to detect and study the dynamic process of dengue spread that closely relates to human-environment interactions where Agent-Based Modeling (ABM) effectively works. The model attempts to simulate the dengue spread in a more realistic way in the bottom-up way, and to overcome the limitation of ABM, namely overlooking the influence of geographic and environmental factors. Considering the influence of environment, Aedes aegypti ecology and other epidemiological characteristics of dengue spread, ABM can be regarded as a useful way to simulate the whole process so as to disclose the essence of the evolution of dengue spread.

  2. Design, synthesis and biological evaluation of paralleled Aza resveratrol-chalcone compounds as potential anti-inflammatory agents for the treatment of acute lung injury.

    PubMed

    Chen, Wenbo; Ge, Xiangting; Xu, Fengli; Zhang, Yali; Liu, Zhiguo; Pan, Jialing; Song, Jiao; Dai, Yuanrong; Zhou, Jianmin; Feng, Jianpeng; Liang, Guang

    2015-08-01

    Acute lung injury (ALI) is a major cause of acute respiratory failure in critically-ill patients. It has been reported that both resveratrol and chalcone derivatives could ameliorate lung injury induced by inflammation. A series of paralleled Aza resveratrol-chalcone compounds (5a-5m, 6a-6i) were designed, synthesized and screened for anti-inflammatory activity. A majority showed potent inhibition on the IL-6 and TNF-α expression-stimulated by LPS in macrophages, of which compound 6b is the most potent analog by inhibition of LPS-induced IL-6 release in a dose-dependent manner. Moreover, 6b exhibited protection against LPS-induced acute lung injury in vivo. These results offer further insight into the use of Aza resveratrol-chalcone compounds for the treatment of inflammatory diseases, and the use of compound 6b as a lead compound for the development of anti-ALI agents.

  3. Perspectives on zebrafish models of hallucinogenic drugs and related psychotropic compounds.

    PubMed

    Neelkantan, Nikhil; Mikhaylova, Alina; Stewart, Adam Michael; Arnold, Raymond; Gjeloshi, Visar; Kondaveeti, Divya; Poudel, Manoj K; Kalueff, Allan V

    2013-08-21

    Among different classes of psychotropic drugs, hallucinogenic agents exert one of the most prominent effects on human and animal behaviors, markedly altering sensory, motor, affective, and cognitive responses. The growing clinical and preclinical interest in psychedelic, dissociative, and deliriant hallucinogens necessitates novel translational, sensitive, and high-throughput in vivo models and screens. Primate and rodent models have been traditionally used to study cellular mechanisms and neural circuits of hallucinogenic drugs' action. The utility of zebrafish ( Danio rerio ) in neuroscience research is rapidly growing due to their high physiological and genetic homology to humans, ease of genetic manipulation, robust behaviors, and cost effectiveness. Possessing a fully characterized genome, both adult and larval zebrafish are currently widely used for in vivo screening of various psychotropic compounds, including hallucinogens and related drugs. Recognizing the growing importance of hallucinogens in biological psychiatry, here we discuss hallucinogenic-induced phenotypes in zebrafish and evaluate their potential as efficient preclinical models of drug-induced states in humans.

  4. N-Acetylgalactosamino Dendrons as Clearing Agents to Enhance Liver Targeting of Model Antibody-Fusion Protein

    PubMed Central

    Yoo, Barney; Cheal, Sarah M.; Torchon, Geralda; Dilhas, Anna; Yang, Guangbin; Pu, Jun; Punzalan, Blesida; Larson, Steven M.; Ouerfelli, Ouathek

    2014-01-01

    Dendrimer clearing agents represent a unique class of compounds for use in multistep targeting (MST) in radioimmunotherapy and imaging. These compounds were developed to facilitate the removal of excess tumor-targeting monoclonal antibody (mAb) prior to administration of the radionuclide to minimize exposure of normal tissue to radiation. Clearing agents are designed to capture the circulating mAb, and target it to the liver for metabolism. Glycodendrons are ideally suited for MST applications as these highly branched compounds are chemically well-defined thus advantageous over heterogeneous macromolecules. Previous studies have described glycodendron 3 as a clearing agent for use in three-step MST protocols, and early in vivo assessment of 3 showed promise. However, synthetic challenges have hampered its availability for further development. In this report we describe a new sequence of chemical steps which enables the straightforward synthesis and analytical characterization of this class of dendrons. With accessibility and analytical identification solved, we sought to evaluate both lower and higher generation dendrons for hepatocyte targeting as well as clearance of a model protein. We prepared a series of clearing agents where a single biotin is connected to glycodendrons displaying four, eight, sixteen or thirty-two α-thio-N-acetylgalactosamine (α–SGalNAc) units, resulting in compounds with molecular weights ranging from 2 to 17 kDa, respectively. These compounds were fully characterized by LCMS and NMR. We then evaluated the capacity of these agents to clear a model 131I-labeled single chain variable fragment antibody-streptavidin (131I-scFv-SAv) fusion protein from blood and tissue in mice, and compared their clearing efficiencies to that of a 500 kDa dextran-biotin conjugate. Glycodendrons and dextran-biotin exhibited enhanced blood clearance of the scFv-SAv construct. Biodistribution analysis showed liver targeting/uptake of the scFv-SAv construct to

  5. Agent-based modeling of hyporheic dissolved organic carbon transport and transformation

    NASA Astrophysics Data System (ADS)

    Gabrielsen, P. J.; Wilson, J. L.; Pullin, M.

    2011-12-01

    Dissolved organic carbon (DOC) is a complex suite of organic compounds present in natural ecosystems, and is particularly studied in river and stream systems. The hyporheic zone (HZ), a region of surface water-shallow groundwater exchange, has been identified as a hotspot of DOC processing and is generally regarded as a net sink of organic matter. More recent studies into stream DOC have shifted to examining DOC quality rather than bulk quantity. DOC quality variability has been linked to hydrologic and climatic variability, both focuses of current climate change research. A new agent-based model in the NetLogo modeling environment couples hydrologic transport with chemical and biological transformation of DOC to simulate changing DOC quality in hyporheic flow. A pore-scale model implements a Lattice Boltzmann fluid dynamic model and surficial interactions to simulate sorption and microbial uptake. Upscaled to a stream meander scale, this model displays spatial variation and evolution of DOC quality. Model output metrics are correlated to field sample analytical results from a hyporheic meander of the East Fork Jemez River, Sandoval Co., NM.

  6. A compound compensation method for car-following model

    NASA Astrophysics Data System (ADS)

    Zhu, Wen-Xing; Jun, Du; Zhang, Li-Dong

    2016-10-01

    A compound compensation mechanism was introduced into the car-following system. Two basic compensation methods were combined to generate a compound control strategy to improve the performance of the traffic flow system. The compensation effect was analyzed with unit step response in time domain and bode diagram in frequency domain, respectively. Two lemmas and one theorem were proved with the use of Routh criteria and small gain theorem. Numerical simulations were conducted in two situations under three types of condition. The simulation results verify the truth that with the increasing compensation parameters the stability of the car-following system is strengthened. It is shown that numerical results are in accordance with analytical results. In general, the performance of car-following model can be improved with an exterior control method.

  7. Excellent approach to modeling urban expansion by fuzzy cellular automata: agent base model

    NASA Astrophysics Data System (ADS)

    Khajavigodellou, Yousef; Alesheikh, Ali A.; Mohammed, Abdulrazak A. S.; Chapi, Kamran

    2014-09-01

    Recently, the interaction between humans and their environment is the one of important challenges in the world. Landuse/ cover change (LUCC) is a complex process that includes actors and factors at different social and spatial levels. The complexity and dynamics of urban systems make the applicable practice of urban modeling very difficult. With the increased computational power and the greater availability of spatial data, micro-simulation such as the agent based and cellular automata simulation methods, has been developed by geographers, planners, and scholars, and it has shown great potential for representing and simulating the complexity of the dynamic processes involved in urban growth and land use change. This paper presents Fuzzy Cellular Automata in Geospatial Information System and remote Sensing to simulated and predicted urban expansion pattern. These FCA-based dynamic spatial urban models provide an improved ability to forecast and assess future urban growth and to create planning scenarios, allowing us to explore the potential impacts of simulations that correspond to urban planning and management policies. A fuzzy inference guided cellular automata approach. Semantic or linguistic knowledge on Land use change is expressed as fuzzy rules, based on which fuzzy inference is applied to determine the urban development potential for each pixel. The model integrates an ABM (agent-based model) and FCA (Fuzzy Cellular Automata) to investigate a complex decision-making process and future urban dynamic processes. Based on this model rapid development and green land protection under the influences of the behaviors and decision modes of regional authority agents, real estate developer agents, resident agents and non- resident agents and their interactions have been applied to predict the future development patterns of the Erbil metropolitan region.

  8. Lindley frailty model for a class of compound Poisson processes

    NASA Astrophysics Data System (ADS)

    Kadilar, Gamze Özel; Ata, Nihal

    2013-10-01

    The Lindley distribution gain importance in survival analysis for the similarity of exponential distribution and allowance for the different shapes of hazard function. Frailty models provide an alternative to proportional hazards model where misspecified or omitted covariates are described by an unobservable random variable. Despite of the distribution of the frailty is generally assumed to be continuous, it is appropriate to consider discrete frailty distributions In some circumstances. In this paper, frailty models with discrete compound Poisson process for the Lindley distributed failure time are introduced. Survival functions are derived and maximum likelihood estimation procedures for the parameters are studied. Then, the fit of the models to the earthquake data set of Turkey are examined.

  9. Tax evasion dynamics and nonequilibrium Zaklan model with heterogeneous agents on square lattice

    NASA Astrophysics Data System (ADS)

    Lima, F. W. S.

    2015-09-01

    In this paper, we use the version of the nonequilibrium Zaklan model via agent-based Monte-Carlo simulations to study the problem of the fluctuations of the tax evasion on a heterogeneous agents community of honest and tax evaders citizens. The time evolution of this system is performed by a nonequilibrium model known as majority-vote model, but with a different probability for each agent to disobey the majority vote of its neighbors.

  10. Identification of cancer specific ligands from one-bead one compound combinatorial libraries to develop theranostics agents against oral squamous cell carcinoma

    NASA Astrophysics Data System (ADS)

    Yang, Frances Fan

    Background: Oral squamous cell carcinoma (OSCC) is one of the most prevalent disease worldwide. One-bead one-compound (OBOC) combinatorial technology is a powerful method to identify peptidomimetic ligands against a variety of receptors on cell surfaces. We therefore hypothesized that cancer specific ligands against OSCC might be identified and can be conjugated to optical dyes or nanocarriers to develop theranostic agents against OSCC. Material and methods: Different OSCC cell lines were incubated with OBOC libraries and beads with cell binding were sorted and then screened with normal human cells to identify peptide-beads binding to different OSCC cell lines but not binding to normal human cells. The molecular probes of OSCC were developed by biotinylating the carboxyl end of the ligands. OSCC theranostic agents were developed by decorating LLY13 with NPs and evaluated by using orthotopic bioluminescent oral cancer model. Results: Six OSCC specific ligands were discovered. Initial peptide-histochemistry study indicated that LLY12 and LLY13 were able to specifically detect OSCC cells grown on chamber slides at the concentration of 1 muM. In addition, LLY13 was found to penetrate into the OSCC cells and accumulate in the cytoplasm, and nucleus. After screened with a panel of integrin antibodies, only anti-alpha3 antibody was able to block most of OSCC cells binding to the LLY13 beads. OSCC theranostic agents developed using targeting LLY13 micelles (25+/- 4nm in diameter) were more efficient in binding to HSC-3 cancer cells compared to non-targeting micelles. Ex vivo images demonstrated that xenografts from the mice with targeting micelles appeared to have higher signals than the non-targeting groups. Conclusion: LLY13 has promising in vitro and in vivo targeting activity against OSCC. In addition, LLY13 is also able to penetrate into cancer cells via endocytosis. Initial study indicated that alpha3 integrin might partially be the corresponding receptor involved

  11. QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds

    PubMed Central

    Deeb, Omar; Khadikar, Padmakar V.; Goodarzi, Mohammad

    2010-01-01

    The terms bioaccumulation and bioconcentration refer to the uptake and build-up of chemicals that can occur in living organisms. Experimental measurement of bioconcentration is time-consuming and expensive, and is not feasible for a large number of chemicals of potential regulatory concern. A highly effective tool depending on a quantitative structure-property relationship (QSPR) can be utilized to describe the tendency of chemical concentration organisms represented by, the important ecotoxicological parameter, the logarithm of Bio Concentration Factor (log BCF) with molecular descriptors for a large set of non-ionic organic compounds. QSPR models were developed using multiple linear regression, partial least squares and neural networks analyses. Linear and non-linear QSPR models to predict log BCF of the compounds developed for the relevant descriptors. The results obtained offer good regression models having good prediction ability. The descriptors used in these models depend on the volume, connectivity, molar refractivity, surface tension and the presence of atoms accepting H-bonds. PMID:20706622

  12. Demeter, persephone, and the search for emergence in agent-based models.

    SciTech Connect

    North, M. J.; Howe, T. R.; Collier, N. T.; Vos, J. R.; Decision and Information Sciences; Univ. of Chicago; PantaRei Corp.; Univ. of Illinois

    2006-01-01

    In Greek mythology, the earth goddess Demeter was unable to find her daughter Persephone after Persephone was abducted by Hades, the god of the underworld. Demeter is said to have embarked on a long and frustrating, but ultimately successful, search to find her daughter. Unfortunately, long and frustrating searches are not confined to Greek mythology. In modern times, agent-based modelers often face similar troubles when searching for agents that are to be to be connected to one another and when seeking appropriate target agents while defining agent behaviors. The result is a 'search for emergence' in that many emergent or potentially emergent behaviors in agent-based models of complex adaptive systems either implicitly or explicitly require search functions. This paper considers a new nested querying approach to simplifying such agent-based modeling and multi-agent simulation search problems.

  13. TECHNICAL JUSTIFICATION FOR CHOOSING PROPANE AS A CALIBRATION AGENT FOR TOTAL FLAMMABLE VOLATILE ORGANIC COMPOUND (VOC) DETERMINATIONS

    SciTech Connect

    DOUGLAS, J.G.

    2006-07-06

    This document presents the technical justification for choosing and using propane as a calibration standard for estimating total flammable volatile organic compounds (VOCs) in an air matrix. A propane-in-nitrogen standard was selected based on a number of criteria: (1) has an analytical response similar to the VOCs of interest, (2) can be made with known accuracy and traceability, (3) is available with good purity, (4) has a matrix similar to the sample matrix, (5) is stable during storage and use, (6) is relatively non-hazardous, and (7) is a recognized standard for similar analytical applications. The Waste Retrieval Project (WRP) desires a fast, reliable, and inexpensive method for screening the flammable VOC content in the vapor-phase headspace of waste containers. Table 1 lists the flammable VOCs of interest to the WRP. The current method used to determine the VOC content of a container is to sample the container's headspace and submit the sample for gas chromatography--mass spectrometry (GC-MS) analysis. The driver for the VOC measurement requirement is safety: potentially flammable atmospheres in the waste containers must be allowed to diffuse prior to processing the container. The proposed flammable VOC screening method is to inject an aliquot of the headspace sample into an argon-doped pulsed-discharge helium ionization detector (Ar-PDHID) contained within a gas chromatograph. No actual chromatography is performed; the sample is transferred directly from a sample loop to the detector through a short, inert transfer line. The peak area resulting from the injected sample is proportional to the flammable VOC content of the sample. However, because the Ar-PDHID has different response factors for different flammable VOCs, a fundamental assumption must be made that the agent used to calibrate the detector is representative of the flammable VOCs of interest that may be in the headspace samples. At worst, we desire that calibration with the selected calibrating

  14. A bivariate survival model with compound Poisson frailty.

    PubMed

    Wienke, A; Ripatti, S; Palmgren, J; Yashin, A

    2010-01-30

    A correlated frailty model is suggested for analysis of bivariate time-to-event data. The model is an extension of the correlated power variance function (PVF) frailty model (correlated three-parameter frailty model) (J. Epidemiol. Biostat. 1999; 4:53-60). It is based on a bivariate extension of the compound Poisson frailty model in univariate survival analysis (Ann. Appl. Probab. 1992; 4:951-972). It allows for a non-susceptible fraction (of zero frailty) in the population, overcoming the common assumption in survival analysis that all individuals are susceptible to the event under study. The model contains the correlated gamma frailty model and the correlated inverse Gaussian frailty model as special cases. A maximum likelihood estimation procedure for the parameters is presented and its properties are studied in a small simulation study. This model is applied to breast cancer incidence data of Swedish twins. The proportion of women susceptible to breast cancer is estimated to be 15 per cent.

  15. The Agent-based Approach: A New Direction for Computational Models of Development.

    ERIC Educational Resources Information Center

    Schlesinger, Matthew; Parisi, Domenico

    2001-01-01

    Introduces the concepts of online and offline sampling and highlights the role of online sampling in agent-based models of learning and development. Compares the strengths of each approach for modeling particular developmental phenomena and research questions. Describes a recent agent-based model of infant causal perception. Discusses limitations…

  16. Agent-Based Modeling of Chronic Diseases: A Narrative Review and Future Research Directions.

    PubMed

    Li, Yan; Lawley, Mark A; Siscovick, David S; Zhang, Donglan; Pagán, José A

    2016-01-01

    The United States is experiencing an epidemic of chronic disease. As the US population ages, health care providers and policy makers urgently need decision models that provide systematic, credible prediction regarding the prevention and treatment of chronic diseases to improve population health management and medical decision-making. Agent-based modeling is a promising systems science approach that can model complex interactions and processes related to chronic health conditions, such as adaptive behaviors, feedback loops, and contextual effects. This article introduces agent-based modeling by providing a narrative review of agent-based models of chronic disease and identifying the characteristics of various chronic health conditions that must be taken into account to build effective clinical- and policy-relevant models. We also identify barriers to adopting agent-based models to study chronic diseases. Finally, we discuss future research directions of agent-based modeling applied to problems related to specific chronic health conditions. PMID:27236380

  17. Agent-Based Modeling of Chronic Diseases: A Narrative Review and Future Research Directions

    PubMed Central

    Lawley, Mark A.; Siscovick, David S.; Zhang, Donglan; Pagán, José A.

    2016-01-01

    The United States is experiencing an epidemic of chronic disease. As the US population ages, health care providers and policy makers urgently need decision models that provide systematic, credible prediction regarding the prevention and treatment of chronic diseases to improve population health management and medical decision-making. Agent-based modeling is a promising systems science approach that can model complex interactions and processes related to chronic health conditions, such as adaptive behaviors, feedback loops, and contextual effects. This article introduces agent-based modeling by providing a narrative review of agent-based models of chronic disease and identifying the characteristics of various chronic health conditions that must be taken into account to build effective clinical- and policy-relevant models. We also identify barriers to adopting agent-based models to study chronic diseases. Finally, we discuss future research directions of agent-based modeling applied to problems related to specific chronic health conditions. PMID:27236380

  18. Comparing large-scale computational approaches to epidemic modeling: agent based versus structured metapopulation models

    NASA Astrophysics Data System (ADS)

    Gonçalves, Bruno; Ajelli, Marco; Balcan, Duygu; Colizza, Vittoria; Hu, Hao; Ramasco, José; Merler, Stefano; Vespignani, Alessandro

    2010-03-01

    We provide for the first time a side by side comparison of the results obtained with a stochastic agent based model and a structured metapopulation stochastic model for the evolution of a baseline pandemic event in Italy. The Agent Based model is based on the explicit representation of the Italian population through highly detailed data on the socio-demographic structure. The metapopulation simulations use the GLobal Epidemic and Mobility (GLEaM) model, based on high resolution census data worldwide, and integrating airline travel flow data with short range human mobility patterns at the global scale. Both models provide epidemic patterns that are in very good agreement at the granularity levels accessible by both approaches, with differences in peak timing of the order of few days. The age breakdown analysis shows that similar attack rates are obtained for the younger age classes.

  19. Reactive transport modelling of organic complexing agents in cement stabilized low and intermediate level waste

    NASA Astrophysics Data System (ADS)

    von Schenck, Henrik; Källström, Klas

    The Swedish final repository for short-lived radioactive waste (SFR 1) is located at Forsmark in Sweden. It holds low and intermediate-level operational waste from the Swedish nuclear power plants, as well as industrial, research-related, and medical waste. A variety of low molecular weight organic compounds are present in the waste or in its matrix. Such compounds can also be formed by chemical degradation of organic macromolecules. These organics can ligate to metal atoms forming stable complexes and also adsorb to the surface of cement, thereby influencing the net release of radionuclides from the repository. This motivates the study of the concentration distribution of complexing agents in the repository as a function of time. The following paper reports the results of mass transport modelling, describing the transport of complexing agents through the cementitous matrix in the rock vault for intermediate-level waste in the SFR 1 repository. Nitrilotriacetate (NTA) and isosaccharinate (ISA) have been investigated, where the former is considered to be non-sorbing and non-reacting, while the latter is produced from cellulose degradation and adsorbs strongly to cement. The 3D model considers advection, diffusion, and sorption of solvated species in cement pore water over a time period of 20,000 years. The model accounts for the spatial distribution of the flow field in the repository structure and also considers changing groundwater flow during the investigated time period. It is found that 99% of the NTA is removed after approximately 4000 years, while 90% of the ISA is retained in the rock vault after 20,000 years. The maximum pore water concentration of ISA is found to be 8.6 mol/m3 after approximately 2300 years, based on the degradation of the deposited amounts of cellulose. Over the investigated time scale, the ligands retained in the repository can redistribute across several waste compartments where the organic compounds were not originally deposited. In

  20. Zebrafish as a model for acetylcholinesterase-inhibiting organophosphorus agent exposure and oxime reactivation.

    PubMed

    Koenig, Jeffrey A; Dao, Thuy L; Kan, Robert K; Shih, Tsung-Ming

    2016-06-01

    The current research progression efforts for investigating novel treatments for exposure to organophosphorus (OP) compounds that inhibit acetylcholinesterase (AChE), including pesticides and chemical warfare nerve agents (CWNAs), rely solely on in vitro cell assays and in vivo rodent models. The zebrafish (Danio rerio) is a popular, well-established vertebrate model in biomedical research that offers high-throughput capabilities and genetic manipulation not readily available with rodents. A number of research studies have investigated the effects of subacute developmental exposure to OP pesticides in zebrafish, observing detrimental effects on gross morphology, neuronal development, and behavior. Few studies, however, have utilized this model to evaluate treatments, such as oxime reactivators, anticholinergics, or anticonvulsants, following acute exposure. Preliminary work has investigated the effects of CWNA exposure. The results clearly demonstrated relative toxicity and oxime efficacy similar to that reported for the rodent model. This review surveys the current literature utilizing zebrafish as a model for OP exposure and highlights its potential use as a high-throughput system for evaluating AChE reactivator antidotal treatments to acute pesticide and CWNA exposure. PMID:27123828

  1. Model for compound formation during ion-beam mixing

    SciTech Connect

    Desimoni, J.; Traverse, A. )

    1993-11-01

    We propose an ion-beam-mixing model that accounts for compound formation at a boundary between two materials during ion irradiation. It is based on Fick's law together with a chemical driving force in order to simulate the chemical reaction at the boundary. The behavior of the squared thickness of the mixed layer, [ital X][sup 2], with the irradiation fluence, [Phi], has been found in several mixing experiments to be either quadratic ([ital X][sup 2][alpha][Phi][sup 2]) or linear ([ital X][sup 2][alpha][Phi]), a result which is qualitatively reproduced. Depending on the fluence range, compound formation or diffusion is the limiting process of mixing kinetics. A criterion is established in terms of the ratio of the diffusion coefficient [ital D] due to irradiation to the chemical reaction rate squared which allows us to predict quadratic or linear behavior. When diffusion is the limiting process, [ital D] is enhanced by a factor which accounts for the formation of a compound in the mixed layer. Good agreement is found between the calculated mixing rates and the data taken from mixing experiments in metal/Si bilayers.

  2. Model reduction for agent-based social simulation: coarse-graining a civil violence model.

    PubMed

    Zou, Yu; Fonoberov, Vladimir A; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G

    2012-06-01

    Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

  3. A COMPOUND MODEL FOR THE ORIGIN OF EARTH'S WATER

    SciTech Connect

    Izidoro, A.; Winter, O. C.; De Souza Torres, K.; Haghighipour, N.

    2013-04-10

    One of the most important subjects of debate in the formation of the solar system is the origin of Earth's water. Comets have long been considered as the most likely source of the delivery of water to Earth. However, elemental and isotopic arguments suggest a very small contribution from these objects. Other sources have also been proposed, among which local adsorption of water vapor onto dust grains in the primordial nebula and delivery through planetesimals and planetary embryos have become more prominent. However, no sole source of water provides a satisfactory explanation for Earth's water as a whole. In view of that, using numerical simulations, we have developed a compound model incorporating both the principal endogenous and exogenous theories, and investigating their implications for terrestrial planet formation and water delivery. Comets are also considered in the final analysis, as it is likely that at least some of Earth's water has cometary origin. We analyze our results comparing two different water distribution models, and complement our study using the D/H ratio, finding possible relative contributions from each source and focusing on planets formed in the habitable zone. We find that the compound model plays an important role by showing greater advantage in the amount and time of water delivery in Earth-like planets.

  4. Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.

    PubMed

    Giacoppo, Juliana O S; Mancini, Daiana T; Guimarães, Ana P; Gonçalves, Arlan S; da Cunha, Elaine F F; França, Tanos C C; Ramalho, Teodorico C

    2015-02-16

    In the present work, we applied docking and molecular dynamics techniques to study 11 compounds inside the enzymes dihydrofolate reductase (DHFR) from the biological warfare agent Bacillus anthracis (BaDHFR) and Homo sapiens sapiens (HssDHFR). Six of these compounds were selected for a study with the mutant BaF96IDHFR. Our results corroborated with experimental data and allowed the proposition of a new molecule with potential activity and better selectivity for BaDHFR.

  5. The effect of bulking agents on the chemical stability of acid-sensitive compounds in freeze-dried formulations: sucrose inversion study.

    PubMed

    Lu, Enxian; Ewing, Susan; Gatlin, Larry; Suryanarayanan, Raj; Shalaev, Evgenyi

    2009-09-01

    The goal of the study was to evaluate the impact of amorphous bulking agents on the chemical stability of freeze-dried materials. Polyvinylpyrrolidone and dextran of different molecular weights and lactose were used as bulking agents, and sucrose was used as an example of an acid-sensitive compound. Lyophiles containing bulking agent and sucrose at 10:1 (w/w) ratio, citrate buffer, and optionally bromophenol blue (pH indicator) were tested by X-ray powder diffractometry, differential scanning calorimetry, and Karl Fischer titrimetry. Diffuse reflectance UV-vis spectroscopy was used to obtain the concentration ratio of the deprotonated (In(2-)) to the protonated (HIn(-)) indicator species, from which the Hammett acidity function (H(2-)) was calculated. The extent of sucrose inversion in lyophiles stored at 60 degrees C was quantified by HPLC. The bulking agent had a major impact on both the apparent solid-state acidity (H(2-)) and the degradation rate, with the degradation rate constants value highest for dextran lyophiles (most "acidic", lower H(2-)) followed by lactose and polyvinylpyrrolidone lyophile (least "acidic", higher H(2-)). The Hammett acidity function can be used as an empirical solid-state acidity scale, to predict the rank-order stability of acid-sensitive compounds in lyophiles prepared with different bulking agents. PMID:19544366

  6. A Distributed Platform for Global-Scale Agent-Based Models of Disease Transmission

    PubMed Central

    Parker, Jon; Epstein, Joshua M.

    2013-01-01

    The Global-Scale Agent Model (GSAM) is presented. The GSAM is a high-performance distributed platform for agent-based epidemic modeling capable of simulating a disease outbreak in a population of several billion agents. It is unprecedented in its scale, its speed, and its use of Java. Solutions to multiple challenges inherent in distributing massive agent-based models are presented. Communication, synchronization, and memory usage are among the topics covered in detail. The memory usage discussion is Java specific. However, the communication and synchronization discussions apply broadly. We provide benchmarks illustrating the GSAM’s speed and scalability. PMID:24465120

  7. Aquatic pathways model to predict the fate of phenolic compounds

    SciTech Connect

    Aaberg, R.L.; Peloquin, R.A.; Strenge, D.L.; Mellinger, P.J.

    1983-04-01

    Organic materials released from energy-related activities could affect human health and the environment. To better assess possible impacts, we developed a model to predict the fate of spills or discharges of pollutants into flowing or static bodies of fresh water. A computer code, Aquatic Pathways Model (APM), was written to implement the model. The computer programs use compartmental analysis to simulate aquatic ecosystems. The APM estimates the concentrations of chemicals in fish tissue, water and sediment, and is therefore useful for assessing exposure to humans through aquatic pathways. The APM will consider any aquatic pathway for which the user has transport data. Additionally, APM will estimate transport rates from physical and chemical properties of chemicals between several key compartments. The major pathways considered are biodegradation, fish and sediment uptake, photolysis, and evaporation. The model has been implemented with parameters for distribution of phenols, an important class of compounds found in the water-soluble fractions of coal liquids. Current modeling efforts show that, in comparison with many pesticides and polyaromatic hydrocarbons (PAH), the lighter phenolics (the cresols) are not persistent in the environment. The properties of heavier molecular weight phenolics (indanols, naphthols) are not well enough understood at this time to make similar judgements. For the twelve phenolics studied, biodegradation appears to be the major pathway for elimination from aquatic environments. A pond system simulation (using APM) of a spill of solvent refined coal (SRC-II) materials indicates that phenol, cresols, and other single cyclic phenolics are degraded to 16 to 25 percent of their original concentrations within 30 hours. Adsorption of these compounds into sediments and accumulation by fish was minor.

  8. Synthesis of model compounds for coal liquefaction research

    SciTech Connect

    Not Available

    1991-11-01

    Coal liquefaction investigations required the availability of model compounds for mechanistic investigations. Towards this end, IITRI was funded to develop an approach for the synthesis of one of the target compound. This study was carried out in several phases as outlined here. Initial synthetic investigations on obtaining 2-tetrolol was carried out using high pressure and temperature reduction with Raney nickel catalyst. The next step consisted in incorporation of a hydroxymethyelene group at the C-3 position. This was successfully carried out utilizing 2-tetrolol, formaldehyde, and calcium oxide. An alternate improved method was developed using 3-carboxyl-2-naphthol. This required less time, gave a cheer product in higher yield. Efforts at the introduction of a chloromethylene group only yielded polymeric material or starting material in spite of protection the phenolic group by various groups. They synthesis of 3, 5-dimethyl-6- bromobenzyl chloride was successfully carried out by performing the Blank reaction of 2, 4-dimethyl bromobenzene. The product was characterized by GC/MS. Purification was not possible, as it was a complex mixture. Efforts at converting it to the acetate followed by separation to was not feasible. Unlike in the case of 2- hydroxyteralol, hydroxymetylation by established procedure yielded only the starting materials. Commercially available 4-methoxy-1- maphthaldehyde was protected as the ethylene acetal. The Wittig reagent 3-chlorobenzyl phosphonium bromide was prepared and condensed with 4-methoxy-1-napthaldehyde successfully and proved that the overall synthetic approach was proceeding in the desired direction. All the necessary intermediates have been synthesized,and we have demonstrated using model compounds, that the synthetic objective can be attained.

  9. Persuasion Model and Its Evaluation Based on Positive Change Degree of Agent Emotion

    NASA Astrophysics Data System (ADS)

    Jinghua, Wu; Wenguang, Lu; Hailiang, Meng

    For it can meet needs of negotiation among organizations take place in different time and place, and for it can make its course more rationality and result more ideal, persuasion based on agent can improve cooperation among organizations well. Integrated emotion change in agent persuasion can further bring agent advantage of artificial intelligence into play. Emotion of agent persuasion is classified, and the concept of positive change degree is given. Based on this, persuasion model based on positive change degree of agent emotion is constructed, which is explained clearly through an example. Finally, the method of relative evaluation is given, which is also verified through a calculation example.

  10. Bivalent Compound 17MN Exerts Neuroprotection through Interaction at Multiple Sites in a Cellular Model of Alzheimer's Disease.

    PubMed

    Liu, Kai; Chojnacki, Jeremy E; Wade, Emily E; Saathoff, John M; Lesnefsky, Edward J; Chen, Qun; Zhang, Shijun

    2015-01-01

    Multiple pathogenic factors have been suggested to play a role in the development of Alzheimer's disease (AD). The multifactorial nature of AD also suggests the potential use of compounds with polypharmacology as effective disease-modifying agents. Recently, we have developed a bivalent strategy to include cell membrane anchorage into the molecular design. Our results demonstrated that the bivalent compounds exhibited multifunctional properties and potent neuroprotection in a cellular AD model. Herein, we report the mechanistic exploration of one of the representative bivalent compounds, 17MN, in MC65 cells. Our results established that MC65 cells die through a necroptotic mechanism upon the removal of tetracycline (TC). Furthermore, we have shown that mitochondrial membrane potential and cytosolic Ca2+ levels are increased upon removal of TC. Our bivalent compound 17MN can reverse such changes and protect MC65 cells from TC removal induced cytotoxicity. The results also suggest that 17MN may function between the Aβ species and RIPK1 in producing its neuroprotection. Colocalization studies employing a fluorescent analog of 17MN and confocal microscopy demonstrated the interactions of 17MN with both mitochondria and endoplasmic reticulum, thus suggesting that 17MN exerts its neuroprotection via a multiple-site mechanism in MC65 cells. Collectively, these results strongly support our original design rationale of bivalent compounds and encourage further optimization of this bivalent strategy to develop more potent analogs as novel disease-modifying agents for AD. PMID:26401780

  11. Bivalent compound 17MN exerts neuroprotection through interaction at multiple sites in a cellular model of Alzheimer’s disease

    PubMed Central

    Liu, Kai; Chojnacki, Jeremy E.; Wade, Emily E.; Saathoff, John M.; Lesnefsky, Edward J.; Chen, Qun; Zhang, Shijun

    2016-01-01

    Multiple pathogenic factors have been suggested in playing a role in the development of Alzheimer’s disease (AD). The multifactorial nature of AD also suggests the potential use of compounds with polypharmacology as effective disease-modifying agents. Recently, we have developed a bivalent strategy to include cell membrane anchorage into the molecular design. Our results demonstrated that the bivalent compounds exhibited multifunctional properties and potent neuroprotection in a cellular AD model. Herein, we report the mechanistic exploration of one of the representative bivalent compounds, 17MN, in MC65 cells. Our results established that MC65 cells die through a necroptotic mechanism upon the removal of tetracycline (TC). Furthermore, we have shown that mitochondrial membrane potential (MMP) and cytosolic Ca2+ levels are increased upon removal of TC. Our bivalent compound 17MN can reverse such changes and protect MC65 cells from TC removal induced cytotoxicity. The results also suggest that 17MN may function between the Aβ species and RIPK1 in producing its neuroprotection. Colocalization studies employing a fluorescent analog of 17MN and confocal microscopy demonstrated the interactions of 17MN with both mitochondria and endoplasmic reticulum (ER), thus suggesting that 17MN exerts its neuroprotection via a multiple-site mechanism in MC65 cells. Collectively, these results strongly support our original design rationale of bivalent compounds and encourage further optimization of this bivalent strategy to develop more potent analogs as novel disease-modifying agents for AD. PMID:26401780

  12. Formal specification and analysis of intelligent agents for model-based medicine usage management.

    PubMed

    Hoogendoorn, Mark; Klein, Michel C A; Memon, Zulfiqar A; Treur, Jan

    2013-06-01

    A model-based agent system model for medicine usage management is presented and formally analysed. The model incorporates an intelligent ambient agent model that has an explicit representation of a dynamical system model to estimate the medicine level in the patient's body by simulation, is able to analyse whether the patient intends to take the medicine too early or too late, and can take measures to prevent this.

  13. Formal specification and analysis of intelligent agents for model-based medicine usage management.

    PubMed

    Hoogendoorn, Mark; Klein, Michel C A; Memon, Zulfiqar A; Treur, Jan

    2013-06-01

    A model-based agent system model for medicine usage management is presented and formally analysed. The model incorporates an intelligent ambient agent model that has an explicit representation of a dynamical system model to estimate the medicine level in the patient's body by simulation, is able to analyse whether the patient intends to take the medicine too early or too late, and can take measures to prevent this. PMID:23566391

  14. Application of the underscreened Kondo lattice model to neptunium compounds

    NASA Astrophysics Data System (ADS)

    Thomas, Christopher; da Rosa Simoes, Acirete S.; Iglesias, J. R.; Lacroix, C.; Coqublin, B.

    2012-12-01

    The coexistence of Kondo effect and ferromagnetic order has been observed in many uranium and neptunium compounds such as UTe or Np2PdGa3. This coexistence can be described within the underscreened Anderson lattice model with two f-electrons and S = 1 spins on each site. After performing the Schrieffer-Wolff transformation on this model, we have obtained an effective Hamiltonian with a f-band term in addition to the Kondo interaction for S = 1 spins. The results indicate a coexistence of Kondo effect and ferromagnetic order, with different relative values of the Kondo TK and Curie TC temperatures. We emphasize here especially the case TK < TC where there is a Kondo behavior below TC and a clear decrease of the magnetization below TK. Such a behavior has been observed in the magnetization curves of NpNiSi2 at low temperatures.

  15. Modeling Dispersion of Chemical-Biological Agents in Three Dimensional Living Space

    SciTech Connect

    William S. Winters

    2002-02-01

    This report documents a series of calculations designed to demonstrate Sandia's capability in modeling the dispersal of chemical and biological agents in complex three-dimensional spaces. The transport of particles representing biological agents is modeled in a single room and in several connected rooms. The influence of particle size, particle weight and injection method are studied.

  16. Animal Models That Best Reproduce the Clinical Manifestations of Human Intoxication with Organophosphorus Compounds

    PubMed Central

    Pereira, Edna F. R.; Aracava, Yasco; DeTolla, Louis J.; Beecham, E. Jeffrey; Basinger, G. William; Wakayama, Edgar J.

    2014-01-01

    The translational capacity of data generated in preclinical toxicological studies is contingent upon several factors, including the appropriateness of the animal model. The primary objectives of this article are: 1) to analyze the natural history of acute and delayed signs and symptoms that develop following an acute exposure of humans to organophosphorus (OP) compounds, with an emphasis on nerve agents; 2) to identify animal models of the clinical manifestations of human exposure to OPs; and 3) to review the mechanisms that contribute to the immediate and delayed OP neurotoxicity. As discussed in this study, clinical manifestations of an acute exposure of humans to OP compounds can be faithfully reproduced in rodents and nonhuman primates. These manifestations include an acute cholinergic crisis in addition to signs of neurotoxicity that develop long after the OP exposure, particularly chronic neurologic deficits consisting of anxiety-related behavior and cognitive deficits, structural brain damage, and increased slow electroencephalographic frequencies. Because guinea pigs and nonhuman primates, like humans, have low levels of circulating carboxylesterases—the enzymes that metabolize and inactivate OP compounds—they stand out as appropriate animal models for studies of OP intoxication. These are critical points for the development of safe and effective therapeutic interventions against OP poisoning because approval of such therapies by the Food and Drug Administration is likely to rely on the Animal Efficacy Rule, which allows exclusive use of animal data as evidence of the effectiveness of a drug against pathologic conditions that cannot be ethically or feasibly tested in humans. PMID:24907067

  17. Synthesis and antiviral activity of a series of novel N-phenylbenzamide and N-phenylacetophenone compounds as anti-HCV and anti-EV71 agents

    PubMed Central

    Jiang, Zhi; Wang, Huiqiang; Li, Yanping; Peng, Zonggen; Li, Yuhuan; Li, Zhuorong

    2015-01-01

    A series of novel N-phenylbenzamide and N-phenylacetophenone compounds were synthesized and evaluated for their antiviral activity against HCV and EV71 (strain SZ-98). The biological results showed that three compounds (23, 25 and 41) exhibited considerable anti-HCV activity (IC50=0.57–7.12 μmol/L) and several compounds (23, 28, 29, 30, 31 and 42) displayed potent activity against EV71 with the IC50 values lower than 5.00 μmol/L. The potency of compound 23 (IC50=0.57 μmol/L) was superior to that of reported compounds IMB-1f (IC50=1.90 μmol/L) and IMB-1g (IC50=1.00 μmol/L) as anti-HCV agents, and compound 29 possessed the highest anti-EV71 activity, comparable to the comparator drug pirodavir. The efficacy in vivo and antiviral mechanism of these compounds warrant further investigations. PMID:26579447

  18. Novel compound, organic cation transporter 3 detection agent and organic cation transporter 3 activity inhibitor, WO2015002150 A1: a patent evaluation.

    PubMed

    Hu, Tao; Wang, Li; Pan, Xiaolei; Qi, Hualin

    2016-08-01

    Increasing pharmacological studies have demonstrated that organic cation transporter 3 (OCT3) plays an important role in controlling the extracellular concentrations of released monoamine neurotransmitter, suggesting that OCT3 might be a promising target in the treatment of depression. As a consequence, compounds showing inhibitory effects on the function of OCT3 have the potential for depression treatment. The current patent WO2015002150 A1 described the synthesis of 59 novel guanidine derivatives. All investigated compounds exhibited significant inhibitory effects (41.9-88.2%) on human OCT3 activity at 30 µM, using human OCT3-transfected human embryonic kidney 293 cell. Concentration-response curves (IC50 values) were determined for seven compounds with higher inhibition potency from the initial screening. IC50 values ranged from 1.9 to 24 µM. In addition, the concentration of these compound in aqueous solution with artificial membranes containing human OCT3 protein was measured. The concentration of compound 6 (SR-2045) was significantly reduced in the presence of human OCT3. Therefore, these compounds have the potential to be further developed as novel antidepressant and human OCT3 detection agent. Future investigations are needed to study the pharmacokinetic and pharmacological properties of these compounds and potential interaction with other transporters. PMID:27097290

  19. Synthesis and antiviral activity of a series of novel N-phenylbenzamide and N-phenylacetophenone compounds as anti-HCV and anti-EV71 agents.

    PubMed

    Jiang, Zhi; Wang, Huiqiang; Li, Yanping; Peng, Zonggen; Li, Yuhuan; Li, Zhuorong

    2015-05-01

    A series of novel N-phenylbenzamide and N-phenylacetophenone compounds were synthesized and evaluated for their antiviral activity against HCV and EV71 (strain SZ-98). The biological results showed that three compounds (23, 25 and 41) exhibited considerable anti-HCV activity (IC50=0.57-7.12 μmol/L) and several compounds (23, 28, 29, 30, 31 and 42) displayed potent activity against EV71 with the IC50 values lower than 5.00 μmol/L. The potency of compound 23 (IC50=0.57 μmol/L) was superior to that of reported compounds IMB-1f (IC50=1.90 μmol/L) and IMB-1g (IC50=1.00 μmol/L) as anti-HCV agents, and compound 29 possessed the highest anti-EV71 activity, comparable to the comparator drug pirodavir. The efficacy in vivo and antiviral mechanism of these compounds warrant further investigations.

  20. Hybrid evolutionary computing model for mobile agents of wireless Internet multimedia

    NASA Astrophysics Data System (ADS)

    Hortos, William S.

    2001-03-01

    The ecosystem is used as an evolutionary paradigm of natural laws for the distributed information retrieval via mobile agents to allow the computational load to be added to server nodes of wireless networks, while reducing the traffic on communication links. Based on the Food Web model, a set of computational rules of natural balance form the outer stage to control the evolution of mobile agents providing multimedia services with a wireless Internet protocol WIP. The evolutionary model shows how mobile agents should behave with the WIP, in particular, how mobile agents can cooperate, compete and learn from each other, based on an underlying competition for radio network resources to establish the wireless connections to support the quality of service QoS of user requests. Mobile agents are also allowed to clone themselves, propagate and communicate with other agents. A two-layer model is proposed for agent evolution: the outer layer is based on the law of natural balancing, the inner layer is based on a discrete version of a Kohonen self-organizing feature map SOFM to distribute network resources to meet QoS requirements. The former is embedded in the higher OSI layers of the WIP, while the latter is used in the resource management procedures of Layer 2 and 3 of the protocol. Algorithms for the distributed computation of mobile agent evolutionary behavior are developed by adding a learning state to the agent evolution state diagram. When an agent is in an indeterminate state, it can communicate to other agents. Computing models can be replicated from other agents. Then the agents transitions to the mutating state to wait for a new information-retrieval goal. When a wireless terminal or station lacks a network resource, an agent in the suspending state can change its policy to submit to the environment before it transitions to the searching state. The agents learn the facts of agent state information entered into an external database. In the cloning process, two

  1. Dynamic frailty models based on compound birth-death processes.

    PubMed

    Putter, Hein; van Houwelingen, Hans C

    2015-07-01

    Frailty models are used in survival analysis to model unobserved heterogeneity. They accommodate such heterogeneity by the inclusion of a random term, the frailty, which is assumed to multiply the hazard of a subject (individual frailty) or the hazards of all subjects in a cluster (shared frailty). Typically, the frailty term is assumed to be constant over time. This is a restrictive assumption and extensions to allow for time-varying or dynamic frailties are of interest. In this paper, we extend the auto-correlated frailty models of Henderson and Shimakura and of Fiocco, Putter and van Houwelingen, developed for longitudinal count data and discrete survival data, to continuous survival data. We present a rigorous construction of the frailty processes in continuous time based on compound birth-death processes. When the frailty processes are used as mixtures in models for survival data, we derive the marginal hazards and survival functions and the marginal bivariate survival functions and cross-ratio function. We derive distributional properties of the processes, conditional on observed data, and show how to obtain the maximum likelihood estimators of the parameters of the model using a (stochastic) expectation-maximization algorithm. The methods are applied to a publicly available data set.

  2. Molecular Modeling Studies of Thiophenyl C-Aryl Glucoside SGLT2 Inhibitors as Potential Antidiabetic Agents

    PubMed Central

    Sharma, Mukesh C.; Sharma, Smita

    2014-01-01

    A QSAR study on thiophenyl derivatives as SGLT2 inhibitors as potential antidiabetic agents was performed with thirty-three compounds. Comparison of the obtained results indicated the superiority of the genetic algorithm over the simulated annealing and stepwise forward-backward variable method for feature selection. The best 2D QSAR model showed satisfactory statistical parameters for the data set (r2 = 0.8499, q2 = 0.8267, and pred_r2 = 0.7729) with four descriptors describing the nature of substituent groups and the environment of the substitution site. Evaluation of the model implied that electron-rich substitution position improves the inhibitory activity. The good predictive 3D-QSAR models by k-nearest neighbor (kNN) method for molecular field analysis (MFA) have cross-validated coefficient q2 value of 0.7663 and predicted r2 value of 0.7386. The results have showed that thiophenyl groups are necessary for activity and halogen, bulky, and less bulky groups in thiophenyl nucleus enhanced the biological activity. These studies are promising for the development of novel SGLT2 inhibitor, which may have potent antidiabetic activity. PMID:25574393

  3. Phaeobacter inhibens as biocontrol agent against Vibrio vulnificus in oyster models.

    PubMed

    Porsby, Cisse Hedegaard; Gram, Lone

    2016-08-01

    Molluscan shellfish can cause food borne diseases and here we investigated if addition of Vibrio-antagonising bacteria could reduce Vibrio vulnificus in model oyster systems and prevent its establishment in live animals. Phaeobacter inhibens, which produces an antibacterial compound, tropodithietic acid (TDA), inhibited V. vulnificus as did pure TDA (MIC of 1-3.9 μM). P. inhibens DSM 17395 (at 10(6) cfu/ml) eradicated 10(5) cfu/ml V. vulnificus CMCP6 (a rifampicin resistant variant) from a co-culture oyster model system (oyster juice) whereas the pathogen grew to 10(7) cfu/ml when co-cultured with a TDA negative Phaeobacter mutant. P. inhibens grew well in oyster juice to 10(8) CFU/ml and sterile filtered samples from these cultures were inhibitory to Vibrio spp. P. inhibens established itself in live European flat oysters (Ostrea edulis) and remained at 10(5) cfu/g for five days. However, the presence of P. inhibens could not prevent subsequently added V. vulnificus from entering the live animals, likely because of too low levels of the biocontrol strain. Whilst the oyster model studies provided indication that P. inhibens DSM 17395 could be a good candidate as biocontrol agent against V. vulnificus further optimization is need in the actual animal rearing situation. PMID:27052703

  4. Transport of organic compounds in thermoplastic geomembranes. 1: Mathematical model

    SciTech Connect

    Park, J.K.; Hoopes, J.A.; Sakti, J.P.

    1996-09-01

    A quasi-two-dimensional partition-diffusion transport model was developed to determine the diffusion coefficient and partition coefficient for various types of geomembranes from measurements of aqueous organic compound concentrations in a confined, double-compartment apparatus with a geomembrane separating the two compartments. The geomembranes tested were high-density polyethylene (HDPE), very low-density polyethylene (VLDPE), and polyvinyl chloride (PVC) and the permeants were mixtures of methylene chloride, toluene, trichloroethylene (TCE), and m-xylene at 10--100 mg/L. The diffusion coefficient increased exponentially was unaffected by compound concentration and membrane thickness. As HDPE geomembranes had stretched by 5% of their original length, the partition coefficient increased by 0.15--0.6 times. VLDPE had 1.8--3.3 times greater partition coefficients and 1.6--2.8 times greater diffusion coefficients than HDPE, while PVC had 6.2--8.3 times greater partition coefficients and 1--1.8 times greater diffusion coefficients than HDPE.

  5. An approach to accidents modeling based on compounds road environments.

    PubMed

    Fernandes, Ana; Neves, Jose

    2013-04-01

    The most common approach to study the influence of certain road features on accidents has been the consideration of uniform road segments characterized by a unique feature. However, when an accident is related to the road infrastructure, its cause is usually not a single characteristic but rather a complex combination of several characteristics. The main objective of this paper is to describe a methodology developed in order to consider the road as a complete environment by using compound road environments, overcoming the limitations inherented in considering only uniform road segments. The methodology consists of: dividing a sample of roads into segments; grouping them into quite homogeneous road environments using cluster analysis; and identifying the influence of skid resistance and texture depth on road accidents in each environment by using generalized linear models. The application of this methodology is demonstrated for eight roads. Based on real data from accidents and road characteristics, three compound road environments were established where the pavement surface properties significantly influence the occurrence of accidents. Results have showed clearly that road environments where braking maneuvers are more common or those with small radii of curvature and high speeds require higher skid resistance and texture depth as an important contribution to the accident prevention. PMID:23376544

  6. High-temperature pyrolysis mechanisms of coal model compounds

    SciTech Connect

    Penn, J.H.; Owens, W.H.

    1991-01-01

    The degradation of the carboxylic acid group has been examined with respect to potential pretreatment strategies for fossil fuel conversion processes. In one potential pretreatment strategy involving cation exchange of the carboxylic acid group, a series of benzoic acid and stearic acid salts have been chosen to model the tight'' carboxylic acids of immature fossil fuel feedstocks and have been pyrolyzed with an entrained flow reactor. Our preliminary results indicate that Group I and II salts yield primarily the parent acid. Benzoate salts also yield small amounts of benzene while the stearic acid salts give no other detectable products. In two alternative treatment strategies, esterification and anhydride preparation have also been accomplished with these compounds being subjected to the entrained flow reactor conditions. The benzoate esters give a number of products, such as benzaldehyde, benzene, and low MW gases. The formation of these compounds is extremely dependent on pyrolysis conditions and alkoxy chain length. A xenon flashlamp and an entrained flow reactor have been used to heat organic substrates to varying temperatures using different heating rates. Ultrarapid flashlamp pyrolysis (heating rate>10{sup 50}C/s) has been performed. Since the ultrarapid pyrolysis products differ from those observed with traditional heating techniques and differ from the products formed photochemically, the flashlamp pyrolysis products are attributed to high temperature thermal activation.

  7. Apples: content of phenolic compounds vs. variety, part of apple and cultivation model, extraction of phenolic compounds, biological properties.

    PubMed

    Kalinowska, Monika; Bielawska, Aleksandra; Lewandowska-Siwkiewicz, Hanna; Priebe, Waldemar; Lewandowski, Włodzimierz

    2014-11-01

    Apples are among the most popular fruits in the world. They are rich in phenolic compounds, pectin, sugar, macro- and microelements. Applying different extraction techniques it is possible to isolate a particular group of compounds or individual chemicals and then test their biological properties. Many reports point to the antioxidant, antimicrobial, anticancer and many other beneficial effects of apple components that may have potential applications in food, pharmaceutical and cosmetic industries. This paper summarizes and compiles information about apple phenolic compounds, their biological properties with particular emphasis on health-related aspects. The data are reviewed with regard to different apple varieties, part of apple, cultivation model and methods of extraction. PMID:25282014

  8. Apples: content of phenolic compounds vs. variety, part of apple and cultivation model, extraction of phenolic compounds, biological properties.

    PubMed

    Kalinowska, Monika; Bielawska, Aleksandra; Lewandowska-Siwkiewicz, Hanna; Priebe, Waldemar; Lewandowski, Włodzimierz

    2014-11-01

    Apples are among the most popular fruits in the world. They are rich in phenolic compounds, pectin, sugar, macro- and microelements. Applying different extraction techniques it is possible to isolate a particular group of compounds or individual chemicals and then test their biological properties. Many reports point to the antioxidant, antimicrobial, anticancer and many other beneficial effects of apple components that may have potential applications in food, pharmaceutical and cosmetic industries. This paper summarizes and compiles information about apple phenolic compounds, their biological properties with particular emphasis on health-related aspects. The data are reviewed with regard to different apple varieties, part of apple, cultivation model and methods of extraction.

  9. Bond-deformation model for rocksalt-structure compounds

    NASA Astrophysics Data System (ADS)

    Dragoo, A. L.

    1984-03-01

    The bond-deformation model is developed for compounds having the rocksalt structure-namely, the alkali halides and the alkaline-earth oxides. The full set of nearest-neighbor bond-deformation parameters is presented, and the parameters are related to the Lagrangian and internal strains and to the atomic displacements. The next-nearest-neighbor bond-stretching parameters are shown to be reducible to the nearest-neighbor parameters. A variety of central-force and non-central-force interactions is identified in the expansion of the short-range portion of the strain energy. By a transformation of variables the short-range contributions to the dynamical matrix are obtained. Expressions are derived for the elastic constants and for the force constant associated with the homogeneous polarization of the lattice.

  10. Emergent Societal Effects of Crimino-Social Forces in an Animat Agent Model

    NASA Astrophysics Data System (ADS)

    Scogings, Chris J.; Hawick, Ken A.

    Societal behaviour can be studied at a causal level by perturbing a stable multi-agent model with new microscopic behaviours and observing the statistical response over an ensemble of simulated model systems. We report on the effects of introducing criminal and law-enforcing behaviours into a large scale animat agent model and describe the complex spatial agent patterns and population changes that result. Our well-established predator-prey substrate model provides a background framework against which these new microscopic behaviours can be trialled and investigated. We describe some quantitative results and some surprising conclusions concerning the overall societal health when individually anti-social behaviour is introduced.

  11. A spatial web/agent-based model to support stakeholders' negotiation regarding land development.

    PubMed

    Pooyandeh, Majeed; Marceau, Danielle J

    2013-11-15

    Decision making in land management can be greatly enhanced if the perspectives of concerned stakeholders are taken into consideration. This often implies negotiation in order to reach an agreement based on the examination of multiple alternatives. This paper describes a spatial web/agent-based modeling system that was developed to support the negotiation process of stakeholders regarding land development in southern Alberta, Canada. This system integrates a fuzzy analytic hierarchy procedure within an agent-based model in an interactive visualization environment provided through a web interface to facilitate the learning and negotiation of the stakeholders. In the pre-negotiation phase, the stakeholders compare their evaluation criteria using linguistic expressions. Due to the uncertainty and fuzzy nature of such comparisons, a fuzzy Analytic Hierarchy Process is then used to prioritize the criteria. The negotiation starts by a development plan being submitted by a user (stakeholder) through the web interface. An agent called the proposer, which represents the proposer of the plan, receives this plan and starts negotiating with all other agents. The negotiation is conducted in a step-wise manner where the agents change their attitudes by assigning a new set of weights to their criteria. If an agreement is not achieved, a new location for development is proposed by the proposer agent. This process is repeated until a location is found that satisfies all agents to a certain predefined degree. To evaluate the performance of the model, the negotiation was simulated with four agents, one of which being the proposer agent, using two hypothetical development plans. The first plan was selected randomly; the other one was chosen in an area that is of high importance to one of the agents. While the agents managed to achieve an agreement about the location of the land development after three rounds of negotiation in the first scenario, seven rounds were required in the second

  12. B-tree search reinforcement learning for model based intelligent agent

    NASA Astrophysics Data System (ADS)

    Bhuvaneswari, S.; Vignashwaran, R.

    2013-03-01

    Agents trained by learning techniques provide a powerful approximation of active solutions for naive approaches. In this study using B - Trees implying reinforced learning the data search for information retrieval is moderated to achieve accuracy with minimum search time. The impact of variables and tactics applied in training are determined using reinforcement learning. Agents based on these techniques perform satisfactory baseline and act as finite agents based on the predetermined model against competitors from the course.

  13. SIRT2- and NRF2-Targeting Thiazole-Containing Compound with Therapeutic Activity in Huntington's Disease Models.

    PubMed

    Quinti, Luisa; Casale, Malcolm; Moniot, Sébastien; Pais, Teresa F; Van Kanegan, Michael J; Kaltenbach, Linda S; Pallos, Judit; Lim, Ryan G; Naidu, Sharadha Dayalan; Runne, Heike; Meisel, Lisa; Rauf, Nazifa Abdul; Leyfer, Dmitriy; Maxwell, Michele M; Saiah, Eddine; Landers, John E; Luthi-Carter, Ruth; Abagyan, Ruben; Dinkova-Kostova, Albena T; Steegborn, Clemens; Marsh, J Lawrence; Lo, Donald C; Thompson, Leslie M; Kazantsev, Aleksey G

    2016-07-21

    There are currently no disease-modifying therapies for the neurodegenerative disorder Huntington's disease (HD). This study identified novel thiazole-containing inhibitors of the deacetylase sirtuin-2 (SIRT2) with neuroprotective activity in ex vivo brain slice and Drosophila models of HD. A systems biology approach revealed an additional SIRT2-independent property of the lead-compound, MIND4, as an inducer of cytoprotective NRF2 (nuclear factor-erythroid 2 p45-derived factor 2) activity. Structure-activity relationship studies further identified a potent NRF2 activator (MIND4-17) lacking SIRT2 inhibitory activity. MIND compounds induced NRF2 activation responses in neuronal and non-neuronal cells and reduced production of reactive oxygen species and nitrogen intermediates. These drug-like thiazole-containing compounds represent an exciting opportunity for development of multi-targeted agents with potentially synergistic therapeutic benefits in HD and related disorders. PMID:27427231

  14. Using an agent-based model to analyze the dynamic communication network of the immune response

    PubMed Central

    2011-01-01

    Background The immune system behaves like a complex, dynamic network with interacting elements including leukocytes, cytokines, and chemokines. While the immune system is broadly distributed, leukocytes must communicate effectively to respond to a pathological challenge. The Basic Immune Simulator 2010 contains agents representing leukocytes and tissue cells, signals representing cytokines, chemokines, and pathogens, and virtual spaces representing organ tissue, lymphoid tissue, and blood. Agents interact dynamically in the compartments in response to infection of the virtual tissue. Agent behavior is imposed by logical rules derived from the scientific literature. The model captured the agent-to-agent contact history, and from this the network topology and the interactions resulting in successful versus failed viral clearance were identified. This model served to integrate existing knowledge and allowed us to examine the immune response from a novel perspective directed at exploiting complex dynamics, ultimately for the design of therapeutic interventions. Results Analyzing the evolution of agent-agent interactions at incremental time points from identical initial conditions revealed novel features of immune communication associated with successful and failed outcomes. There were fewer contacts between agents for simulations ending in viral elimination (win) versus persistent infection (loss), due to the removal of infected agents. However, early cellular interactions preceded successful clearance of infection. Specifically, more Dendritic Agent interactions with TCell and BCell Agents, and more BCell Agent interactions with TCell Agents early in the simulation were associated with the immune win outcome. The Dendritic Agents greatly influenced the outcome, confirming them as hub agents of the immune network. In addition, unexpectedly high frequencies of Dendritic Agent-self interactions occurred in the lymphoid compartment late in the loss outcomes. Conclusions

  15. Influence of hydrogenated oil as cocoa butter replacers in the development of sugar-free compound chocolates: Use of inulin as stabilizing agent.

    PubMed

    Rodriguez Furlán, Laura T; Baracco, Yanina; Lecot, Javier; Zaritzky, Noemi; Campderrós, Mercedes E

    2017-02-15

    The effect of the addition of inulin as a surfactant or stability agent on white compound chocolate sweetened with sucralose and Stevia was studied. Samples were stored at 7, 15 and 30°C during 100days and the influence of inulin on rheological properties, sensorial attributes, shelf-life, physical properties such as melting, crystallization and blooming were analyzed. The shelf-life of the compound chocolate with the incorporation of inulin was higher than the control sample without replacement. Compound chocolate with inulin at 10%w/w showed a dense matrix structure, reducing the size and number of fat crystals formed during storage; furthermore they presented higher values of brightness and WI. This chocolate also showed less fracturability and improved thermal properties. DSC studies revealed increased values of onset and peak temperatures and enthalpy of melting of the polymorphic form V, at higher storage temperatures, achieving greater stability against degradation processes.

  16. Influence of hydrogenated oil as cocoa butter replacers in the development of sugar-free compound chocolates: Use of inulin as stabilizing agent.

    PubMed

    Rodriguez Furlán, Laura T; Baracco, Yanina; Lecot, Javier; Zaritzky, Noemi; Campderrós, Mercedes E

    2017-02-15

    The effect of the addition of inulin as a surfactant or stability agent on white compound chocolate sweetened with sucralose and Stevia was studied. Samples were stored at 7, 15 and 30°C during 100days and the influence of inulin on rheological properties, sensorial attributes, shelf-life, physical properties such as melting, crystallization and blooming were analyzed. The shelf-life of the compound chocolate with the incorporation of inulin was higher than the control sample without replacement. Compound chocolate with inulin at 10%w/w showed a dense matrix structure, reducing the size and number of fat crystals formed during storage; furthermore they presented higher values of brightness and WI. This chocolate also showed less fracturability and improved thermal properties. DSC studies revealed increased values of onset and peak temperatures and enthalpy of melting of the polymorphic form V, at higher storage temperatures, achieving greater stability against degradation processes. PMID:27664681

  17. Consentaneous agent-based and stochastic model of the financial markets.

    PubMed

    Gontis, Vygintas; Kononovicius, Aleksejus

    2014-01-01

    We are looking for the agent-based treatment of the financial markets considering necessity to build bridges between microscopic, agent based, and macroscopic, phenomenological modeling. The acknowledgment that agent-based modeling framework, which may provide qualitative and quantitative understanding of the financial markets, is very ambiguous emphasizes the exceptional value of well defined analytically tractable agent systems. Herding as one of the behavior peculiarities considered in the behavioral finance is the main property of the agent interactions we deal with in this contribution. Looking for the consentaneous agent-based and macroscopic approach we combine two origins of the noise: exogenous one, related to the information flow, and endogenous one, arising form the complex stochastic dynamics of agents. As a result we propose a three state agent-based herding model of the financial markets. From this agent-based model we derive a set of stochastic differential equations, which describes underlying macroscopic dynamics of agent population and log price in the financial markets. The obtained solution is then subjected to the exogenous noise, which shapes instantaneous return fluctuations. We test both Gaussian and q-Gaussian noise as a source of the short term fluctuations. The resulting model of the return in the financial markets with the same set of parameters reproduces empirical probability and spectral densities of absolute return observed in New York, Warsaw and NASDAQ OMX Vilnius Stock Exchanges. Our result confirms the prevalent idea in behavioral finance that herding interactions may be dominant over agent rationality and contribute towards bubble formation.

  18. Consentaneous Agent-Based and Stochastic Model of the Financial Markets

    PubMed Central

    Gontis, Vygintas; Kononovicius, Aleksejus

    2014-01-01

    We are looking for the agent-based treatment of the financial markets considering necessity to build bridges between microscopic, agent based, and macroscopic, phenomenological modeling. The acknowledgment that agent-based modeling framework, which may provide qualitative and quantitative understanding of the financial markets, is very ambiguous emphasizes the exceptional value of well defined analytically tractable agent systems. Herding as one of the behavior peculiarities considered in the behavioral finance is the main property of the agent interactions we deal with in this contribution. Looking for the consentaneous agent-based and macroscopic approach we combine two origins of the noise: exogenous one, related to the information flow, and endogenous one, arising form the complex stochastic dynamics of agents. As a result we propose a three state agent-based herding model of the financial markets. From this agent-based model we derive a set of stochastic differential equations, which describes underlying macroscopic dynamics of agent population and log price in the financial markets. The obtained solution is then subjected to the exogenous noise, which shapes instantaneous return fluctuations. We test both Gaussian and q-Gaussian noise as a source of the short term fluctuations. The resulting model of the return in the financial markets with the same set of parameters reproduces empirical probability and spectral densities of absolute return observed in New York, Warsaw and NASDAQ OMX Vilnius Stock Exchanges. Our result confirms the prevalent idea in behavioral finance that herding interactions may be dominant over agent rationality and contribute towards bubble formation. PMID:25029364

  19. A general ANN-based multitasking model for the discovery of potent and safer antibacterial agents.

    PubMed

    Speck-Planche, A; Cordeiro, M N D S

    2015-01-01

    Bacteria have been one of the world's most dangerous and deadliest pathogens for mankind, nowadays giving rise to significant public health concerns. Given the prevalence of these microbial pathogens and their increasing resistance to existing antibiotics, there is a pressing need for new antibacterial drugs. However, development of a successful drug is a complex, costly, and time-consuming process. Quantitative Structure-Activity Relationships (QSAR)-based approaches are valuable tools for shortening the time of lead compound identification but also for focusing and limiting time-costly synthetic activities and in vitro/vivo evaluations. QSAR-based approaches, supported by powerful statistical techniques such as artificial neural networks (ANNs), have evolved to the point of integrating dissimilar types of chemical and biological data. This chapter reports an overview of the current research and potential applications of QSAR modeling tools toward the rational design of more efficient antibacterial agents. Particular emphasis is given to the setup of multitasking models along with ANNs aimed at jointly predicting different antibacterial activities and safety profiles of drugs/chemicals under diverse experimental conditions.

  20. A general ANN-based multitasking model for the discovery of potent and safer antibacterial agents.

    PubMed

    Speck-Planche, A; Cordeiro, M N D S

    2015-01-01

    Bacteria have been one of the world's most dangerous and deadliest pathogens for mankind, nowadays giving rise to significant public health concerns. Given the prevalence of these microbial pathogens and their increasing resistance to existing antibiotics, there is a pressing need for new antibacterial drugs. However, development of a successful drug is a complex, costly, and time-consuming process. Quantitative Structure-Activity Relationships (QSAR)-based approaches are valuable tools for shortening the time of lead compound identification but also for focusing and limiting time-costly synthetic activities and in vitro/vivo evaluations. QSAR-based approaches, supported by powerful statistical techniques such as artificial neural networks (ANNs), have evolved to the point of integrating dissimilar types of chemical and biological data. This chapter reports an overview of the current research and potential applications of QSAR modeling tools toward the rational design of more efficient antibacterial agents. Particular emphasis is given to the setup of multitasking models along with ANNs aimed at jointly predicting different antibacterial activities and safety profiles of drugs/chemicals under diverse experimental conditions. PMID:25502375

  1. 21 CFR 700.13 - Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic...

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... and lotions; hair shampoos, hair sets and rinses, hair straighteners, hair coloring, and other... containing mercury as a skin-bleaching agent and offered for sale as skin-bleaching, beauty, or...

  2. 21 CFR 700.13 - Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic...

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... and lotions; hair shampoos, hair sets and rinses, hair straighteners, hair coloring, and other... containing mercury as a skin-bleaching agent and offered for sale as skin-bleaching, beauty, or...

  3. 21 CFR 700.13 - Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic...

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... and lotions; hair shampoos, hair sets and rinses, hair straighteners, hair coloring, and other... containing mercury as a skin-bleaching agent and offered for sale as skin-bleaching, beauty, or...

  4. 21 CFR 700.13 - Use of mercury compounds in cosmetics including use as skinbleaching agents in cosmetic...

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... and lotions; hair shampoos, hair sets and rinses, hair straighteners, hair coloring, and other... containing mercury as a skin-bleaching agent and offered for sale as skin-bleaching, beauty, or...

  5. Development of pretreatment compounds against nerve-gas agents. Annual report (Final), 16 May 88-30 Sep 90

    SciTech Connect

    Carroll, F.I.; Abraham, P.

    1990-09-30

    The U. S. Army Medical Research and Development Command is interested in research directed toward the development of countermeasures to chemical warfare (CW) agents such as the nerve gas poison soman. Soman and other nerve gas poisons are extremely potent cholinesterase inhibitors. This inhibition leads to a buildup of excess acetylcholine resulting in over-stimulation of both the peripheral and central nervous system and can lead to death. Standard therapy for organophosphate nerve agent poisoning is based on co-administration of an anticholinergic agent such as atropine to antagonize the effects of accumulated acetylcholine and a cholinesterase reactivator such as 2-PAM to dephosphorylate the inhibited enzyme. However, since many problems remain in the treatment of organophosphate nerve agent poisoning, there is considerable interest and need to develop new pretreatment and treatment drugs, particularly for soman poisoning.

  6. Polyphenols: well beyond the antioxidant capacity: gallic acid and related compounds as neuroprotective agents: you are what you eat!

    PubMed

    Daglia, Maria; Di Lorenzo, Arianna; Nabavi, Seyed F; Talas, Zeliha S; Nabavi, Seyed M

    2014-01-01

    Gallic acid (3,4,5-trihydroxybenzoic acid) is a phenolic acid widely distributed in many different families of higher plants, both in free state, and as a part of more complex molecules, such as ester derivatives or polymers. In nature, gallic acid and its derivatives are present in nearly every part of the plant, such as bark, wood, leaf, fruit, root and seed. They are present in different concentrations in common foodstuffs such as blueberry, blackberry, strawberry, plums, grapes, mango, cashew nut, hazelnut, walnut, tea, wine and so on. After consumption, about 70% of gallic acid is adsorbed and then excreted in the urine as 4-O-methylgallic acid. Differently, the ester derivatives of gallic acid, such as catechin gallate ester or gallotannins, are hydrolyzed to gallic acid before being metabolized to methylated derivatives. Gallic acid is a well known antioxidant compounds which has neuroprotective actions in different models of neurodegeneration, neurotoxicity and oxidative stress. In this review, we discuss about the neuroprotective actions of gallic acid and derivatives and their potential mechanisms of action.

  7. Polyphenols: well beyond the antioxidant capacity: gallic acid and related compounds as neuroprotective agents: you are what you eat!

    PubMed

    Daglia, Maria; Di Lorenzo, Arianna; Nabavi, Seyed F; Talas, Zeliha S; Nabavi, Seyed M

    2014-01-01

    Gallic acid (3,4,5-trihydroxybenzoic acid) is a phenolic acid widely distributed in many different families of higher plants, both in free state, and as a part of more complex molecules, such as ester derivatives or polymers. In nature, gallic acid and its derivatives are present in nearly every part of the plant, such as bark, wood, leaf, fruit, root and seed. They are present in different concentrations in common foodstuffs such as blueberry, blackberry, strawberry, plums, grapes, mango, cashew nut, hazelnut, walnut, tea, wine and so on. After consumption, about 70% of gallic acid is adsorbed and then excreted in the urine as 4-O-methylgallic acid. Differently, the ester derivatives of gallic acid, such as catechin gallate ester or gallotannins, are hydrolyzed to gallic acid before being metabolized to methylated derivatives. Gallic acid is a well known antioxidant compounds which has neuroprotective actions in different models of neurodegeneration, neurotoxicity and oxidative stress. In this review, we discuss about the neuroprotective actions of gallic acid and derivatives and their potential mechanisms of action. PMID:24938889

  8. Spectroscopic and structural investigation on intermediates species structurally associated to the tricyclic bisguanidine compound and to the toxic agent, saxitoxin

    NASA Astrophysics Data System (ADS)

    Romani, Davide; Tsuchiya, Shigeki; Yotsu-Yamashita, Mari; Brandán, Silvia Antonia

    2016-09-01

    In the present work, we have studied the structural, topological and spectroscopic properties of five cyclic and of open chain species derived from tricyclic bisguanidine compound in gas and aqueous phases combining the DFT calculations with the experimental infrared and 1H NMR, 13C NMR and UV-visible spectra. These species are members of the saxitoxin family and they were recently synthesized by Tsuchiya et al. (Chemistry. A European Journal, 21 (2015) 7835-7840). Here, the self consistent reaction force (SCRF) calculations were employed in aqueous medium to study the solvation energies by using the polarized continuum (PCM) and solvation (SM) models. All the calculations were performed with the 6-31G* and 6-311++G** basis sets. The atomic charges, electrostatic potentials, bond order, stabilization energy, topological properties suggest the structural connection between the cyclic cationic and saxitoxin species while the electrophilicity and nucleophilicity indexes could be one of the explanations for the Nav blocking activities of these species. The complete vibrational assignments for all the species are reported. The predicted spectra present a reasonable concordance with the corresponding experimental ones.

  9. Linking agent-based models and stochastic models of financial markets.

    PubMed

    Feng, Ling; Li, Baowen; Podobnik, Boris; Preis, Tobias; Stanley, H Eugene

    2012-05-29

    It is well-known that financial asset returns exhibit fat-tailed distributions and long-term memory. These empirical features are the main objectives of modeling efforts using (i) stochastic processes to quantitatively reproduce these features and (ii) agent-based simulations to understand the underlying microscopic interactions. After reviewing selected empirical and theoretical evidence documenting the behavior of traders, we construct an agent-based model to quantitatively demonstrate that "fat" tails in return distributions arise when traders share similar technical trading strategies and decisions. Extending our behavioral model to a stochastic model, we derive and explain a set of quantitative scaling relations of long-term memory from the empirical behavior of individual market participants. Our analysis provides a behavioral interpretation of the long-term memory of absolute and squared price returns: They are directly linked to the way investors evaluate their investments by applying technical strategies at different investment horizons, and this quantitative relationship is in agreement with empirical findings. Our approach provides a possible behavioral explanation for stochastic models for financial systems in general and provides a method to parameterize such models from market data rather than from statistical fitting.

  10. Linking agent-based models and stochastic models of financial markets

    PubMed Central

    Feng, Ling; Li, Baowen; Podobnik, Boris; Preis, Tobias; Stanley, H. Eugene

    2012-01-01

    It is well-known that financial asset returns exhibit fat-tailed distributions and long-term memory. These empirical features are the main objectives of modeling efforts using (i) stochastic processes to quantitatively reproduce these features and (ii) agent-based simulations to understand the underlying microscopic interactions. After reviewing selected empirical and theoretical evidence documenting the behavior of traders, we construct an agent-based model to quantitatively demonstrate that “fat” tails in return distributions arise when traders share similar technical trading strategies and decisions. Extending our behavioral model to a stochastic model, we derive and explain a set of quantitative scaling relations of long-term memory from the empirical behavior of individual market participants. Our analysis provides a behavioral interpretation of the long-term memory of absolute and squared price returns: They are directly linked to the way investors evaluate their investments by applying technical strategies at different investment horizons, and this quantitative relationship is in agreement with empirical findings. Our approach provides a possible behavioral explanation for stochastic models for financial systems in general and provides a method to parameterize such models from market data rather than from statistical fitting. PMID:22586086

  11. Agent based spin model for financial markets on regular lattices and complex networks

    NASA Astrophysics Data System (ADS)

    Kim, Hong-Joo; Yook, Soon-Hyung; Kim, Yup

    2008-03-01

    We study an agent based microscopic model for price formation in financial markets on various topologies motivated by the dynamics of agents. The model consists of interacting agents (spins) with localand global couplings. The local interaction denotes the tendency of agents to make the same decision with their interacting partners. On the other hand, the global coupling to the self-generating field represents the process which maximizes the profit of each agent. In order to incorporate more realistic situations, we also introduce an external field which changes in time. This time-varying external field represents any internal or external interference in the dynamics of the market. For the proper choice of model parameters, the competition between the interactions causes an intermittency dynamics and we find that the distribution of logarithmic return of price follows a power-law.

  12. Learning Natural Selection in 4th Grade with Multi-Agent-Based Computational Models

    ERIC Educational Resources Information Center

    Dickes, Amanda Catherine; Sengupta, Pratim

    2013-01-01

    In this paper, we investigate how elementary school students develop multi-level explanations of population dynamics in a simple predator-prey ecosystem, through scaffolded interactions with a multi-agent-based computational model (MABM). The term "agent" in an MABM indicates individual computational objects or actors (e.g., cars), and these…

  13. Modeling Peer Assessment as Agent Negotiation in a Computer Supported Collaborative Learning Environment

    ERIC Educational Resources Information Center

    Lai, K. Robert; Lan, Chung Hsien

    2006-01-01

    This work presents a novel method for modeling collaborative learning as multi-issue agent negotiation using fuzzy constraints. Agent negotiation is an iterative process, through which, the proposed method aggregates student marks to reduce personal bias. In the framework, students define individual fuzzy membership functions based on their…

  14. Oxidations of alkenes and lignin model compounds in aqueous dispersions

    SciTech Connect

    Zhu, Weiming.

    1991-01-01

    The objective was to develop methods to oxidize water-immiscible alkenes and lignin model compounds with polymer colloid supported transition metal catalysts. The oxidations of organic compounds were carried out in aqueous phase with several water-soluble oxidants and dioxygen. Cationic polymer latexes were prepared by the emulsion copolymerization of vinylbenzyl chloride, divinylbenzene, and vinyl octadecyl ether, or styrene, or n-decyl methacrylate, and the subsequent quaternization of copolymers with trimethylamine. The latex particles were 44 nm to 71 nm in diameter. The latex bound Mn porphyrin catalysts were formed with MnTSPP [TSPP = meso-tetrakis(2,6-dichloro-3-sulfonatophenyl)porphyrin], which catalyzed the oxidation of cyclohexene, cycloocetene, allylbenzene, and 1-octene by sodium hypochlorite (NaOCl) and potassium peroxymonosulfate (KHSO[sub 5]). The latex bound porphyrin catalysts showed higher activity than MnTSPP in solution. Oxidations of 3,4-dimethoxybenzyl alcohol (DMBA), 4-hydroxy-3-methoxytoluene (HMT), and 3,4-dimethoxytoluene (DMT) were performed with either dioxygen or hydrogen peroxide and CoPcTS (PcTS = tetrasulfonatophthalocyanine), FePcTS, CuPcTS, NiPcTS, FeTCPP [TCPP = meso-tetrakis(4-carboxyphenyl)porphyrin], and MnTSPP. CoPcTS catalyzed the autoxidation of DMBA and HMT at 70-85[degrees]C and pH [ge] 8. All catalysts were active for the oxidation of DMBA, HMT, and DMT with H[sub 2]O[sub 2]. Aqueous solutions of KHSO[sub 5] oxidized water-immiscible alkenes at room temperature in the absence of organic solvent. The acidic pH [le] 1.7 solutions of commercial 2KHSO[sub 5][center dot]K[sub 2]SO[sub 4] in water produced diols from all reactive alkenes except cyclooctene. Adjustment of initial pH to [ge]6.7 with NaHCO[sub 3] enabled selective epoxidations.

  15. Theory of agent-based market models with controlled levels of greed and anxiety

    NASA Astrophysics Data System (ADS)

    Papadopoulos, P.; Coolen, A. C. C.

    2010-01-01

    We use generating functional analysis to study minority-game-type market models with generalized strategy valuation updates that control the psychology of agents' actions. The agents' choice between trend-following and contrarian trading, and their vigor in each, depends on the overall state of the market. Even in 'fake history' models, the theory now involves an effective overall bid process (coupled to the effective agent process) which can exhibit profound remanence effects and new phase transitions. For some models the bid process can be solved directly, others require Maxwell-construction-type approximations.

  16. Embodied Agents, E-SQ and Stickiness: Improving Existing Cognitive and Affective Models

    NASA Astrophysics Data System (ADS)

    de Diesbach, Pablo Brice

    This paper synthesizes results from two previous studies of embodied virtual agents on commercial websites. We analyze and criticize the proposed models and discuss the limits of the experimental findings. Results from other important research in the literature are integrated. We also integrate concepts from profound, more business-related, analysis that deepens on the mechanisms of rhetoric in marketing and communication, and the possible role of E-SQ in man-agent interaction. We finally suggest a refined model for the impacts of these agents on web site users, and limits of the improved model are commented.

  17. Agent Based Modeling of Collaboration and Work Practices Onboard the International Space Station

    NASA Technical Reports Server (NTRS)

    Acquisti, Alessandro; Sierhuis, Maarten; Clancey, William J.; Bradshaw, Jeffrey M.; Shaffo, Mike (Technical Monitor)

    2002-01-01

    The International Space Station is one the most complex projects ever, with numerous interdependent constraints affecting productivity and crew safety. This requires planning years before crew expeditions, and the use of sophisticated scheduling tools. Human work practices, however, are difficult to study and represent within traditional planning tools. We present an agent-based model and simulation of the activities and work practices of astronauts onboard the ISS based on an agent-oriented approach. The model represents 'a day in the life' of the ISS crew and is developed in Brahms, an agent-oriented, activity-based language used to model knowledge in situated action and learning in human activities.

  18. Modeling the transport of chemical warfare agents and simulants in polymeric substrates for reactive decontamination

    NASA Astrophysics Data System (ADS)

    Pearl, Thomas; Mantooth, Brent; Varady, Mark; Willis, Matthew

    2014-03-01

    Chemical warfare agent simulants are often used for environmental testing in place of highly toxic agents. This work sets the foundation for modeling decontamination of absorbing polymeric materials with the focus on determining relationships between agents and simulants. The correlations of agents to simulants must consider the three way interactions in the chemical-material-decontaminant system where transport and reaction occur in polymer materials. To this end, diffusion modeling of the subsurface transport of simulants and live chemical warfare agents was conducted for various polymer systems (e.g., paint coatings) with and without reaction pathways with applied decontamination. The models utilized 1D and 2D finite difference diffusion and reaction models to simulate absorption and reaction in the polymers, and subsequent flux of the chemicals out of the polymers. Experimental data including vapor flux measurements and dynamic contact angle measurements were used to determine model input parameters. Through modeling, an understanding of the relationship of simulant to live chemical warfare agent was established, focusing on vapor emission of agents and simulants from materials.

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

    SciTech Connect

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

    2012-01-01

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

  20. Emulating a System Dynamics Model with Agent-Based Models: A Methodological Case Study in Simulation of Diabetes Progression

    DOE PAGES

    Schryver, Jack; Nutaro, James; Shankar, Mallikarjun

    2015-10-30

    An agent-based simulation model hierarchy emulating disease states and behaviors critical to progression of diabetes type 2 was designed and implemented in the DEVS framework. The models are translations of basic elements of an established system dynamics model of diabetes. In this model hierarchy, which mimics diabetes progression over an aggregated U.S. population, was dis-aggregated and reconstructed bottom-up at the individual (agent) level. Four levels of model complexity were defined in order to systematically evaluate which parameters are needed to mimic outputs of the system dynamics model. Moreover, the four estimated models attempted to replicate stock counts representing disease statesmore » in the system dynamics model, while estimating impacts of an elderliness factor, obesity factor and health-related behavioral parameters. Health-related behavior was modeled as a simple realization of the Theory of Planned Behavior, a joint function of individual attitude and diffusion of social norms that spread over each agent s social network. Although the most complex agent-based simulation model contained 31 adjustable parameters, all models were considerably less complex than the system dynamics model which required numerous time series inputs to make its predictions. In all three elaborations of the baseline model provided significantly improved fits to the output of the system dynamics model. The performances of the baseline agent-based model and its extensions illustrate a promising approach to translate complex system dynamics models into agent-based model alternatives that are both conceptually simpler and capable of capturing main effects of complex local agent-agent interactions.« less

  1. Emulating a System Dynamics Model with Agent-Based Models: A Methodological Case Study in Simulation of Diabetes Progression

    SciTech Connect

    Schryver, Jack; Nutaro, James; Shankar, Mallikarjun

    2015-10-30

    An agent-based simulation model hierarchy emulating disease states and behaviors critical to progression of diabetes type 2 was designed and implemented in the DEVS framework. The models are translations of basic elements of an established system dynamics model of diabetes. In this model hierarchy, which mimics diabetes progression over an aggregated U.S. population, was dis-aggregated and reconstructed bottom-up at the individual (agent) level. Four levels of model complexity were defined in order to systematically evaluate which parameters are needed to mimic outputs of the system dynamics model. Moreover, the four estimated models attempted to replicate stock counts representing disease states in the system dynamics model, while estimating impacts of an elderliness factor, obesity factor and health-related behavioral parameters. Health-related behavior was modeled as a simple realization of the Theory of Planned Behavior, a joint function of individual attitude and diffusion of social norms that spread over each agent s social network. Although the most complex agent-based simulation model contained 31 adjustable parameters, all models were considerably less complex than the system dynamics model which required numerous time series inputs to make its predictions. In all three elaborations of the baseline model provided significantly improved fits to the output of the system dynamics model. The performances of the baseline agent-based model and its extensions illustrate a promising approach to translate complex system dynamics models into agent-based model alternatives that are both conceptually simpler and capable of capturing main effects of complex local agent-agent interactions.

  2. Synthesis, molecular modeling, and biological evaluation of novel chiral thiosemicarbazone derivatives as potent anticancer agents.

    PubMed

    Taşdemir, Demet; Karaküçük-İyidoğan, Ayşegül; Ulaşli, Mustafa; Taşkin-Tok, Tuğba; Oruç-Emre, Emİne Elçİn; Bayram, Hasan

    2015-02-01

    A series of new chiral thiosemicarbazones derived from homochiral amines in both enantiomeric forms were synthesized and evaluated for their in vitro antiproliferative activity against A549 (human alveolar adenocarcinoma), MCF-7 (human breast adenocarcinoma), HeLa (human cervical adenocarcinoma), and HGC-27 (human stomach carcinoma) cell lines. Some of compounds showed inhibitory activities on the growth of cancer cell lines. Especially, compound exhibited the most potent activity (IC50 4.6 μM) against HGC-27 as compared with the reference compound, sindaxel (IC50 10.3 μM), and could be used as a lead compound to search new chiral thiosemicarbazone derivatives as antiproliferative agents. PMID:25399965

  3. Synthesis, molecular modeling, and biological evaluation of novel chiral thiosemicarbazone derivatives as potent anticancer agents.

    PubMed

    Taşdemir, Demet; Karaküçük-İyidoğan, Ayşegül; Ulaşli, Mustafa; Taşkin-Tok, Tuğba; Oruç-Emre, Emİne Elçİn; Bayram, Hasan

    2015-02-01

    A series of new chiral thiosemicarbazones derived from homochiral amines in both enantiomeric forms were synthesized and evaluated for their in vitro antiproliferative activity against A549 (human alveolar adenocarcinoma), MCF-7 (human breast adenocarcinoma), HeLa (human cervical adenocarcinoma), and HGC-27 (human stomach carcinoma) cell lines. Some of compounds showed inhibitory activities on the growth of cancer cell lines. Especially, compound exhibited the most potent activity (IC50 4.6 μM) against HGC-27 as compared with the reference compound, sindaxel (IC50 10.3 μM), and could be used as a lead compound to search new chiral thiosemicarbazone derivatives as antiproliferative agents.

  4. Emergence of a Snake-Like Structure in Mobile Distributed Agents: An Exploratory Agent-Based Modeling Approach

    PubMed Central

    Niazi, Muaz A.

    2014-01-01

    The body structure of snakes is composed of numerous natural components thereby making it resilient, flexible, adaptive, and dynamic. In contrast, current computer animations as well as physical implementations of snake-like autonomous structures are typically designed to use either a single or a relatively smaller number of components. As a result, not only these artificial structures are constrained by the dimensions of the constituent components but often also require relatively more computationally intensive algorithms to model and animate. Still, these animations often lack life-like resilience and adaptation. This paper presents a solution to the problem of modeling snake-like structures by proposing an agent-based, self-organizing algorithm resulting in an emergent and surprisingly resilient dynamic structure involving a minimal of interagent communication. Extensive simulation experiments demonstrate the effectiveness as well as resilience of the proposed approach. The ideas originating from the proposed algorithm can not only be used for developing self-organizing animations but can also have practical applications such as in the form of complex, autonomous, evolvable robots with self-organizing, mobile components with minimal individual computational capabilities. The work also demonstrates the utility of exploratory agent-based modeling (EABM) in the engineering of artificial life-like complex adaptive systems. PMID:24701135

  5. Real-time point-of-care measurement of impaired renal function in a rat acute injury model employing exogenous fluorescent tracer agents

    NASA Astrophysics Data System (ADS)

    Dorshow, Richard B.; Fitch, Richard M.; Galen, Karen P.; Wojdyla, Jolette K.; Poreddy, Amruta R.; Freskos, John N.; Rajagopalan, Raghavan; Shieh, Jeng-Jong; Demirjian, Sevag G.

    2013-02-01

    Renal function assessment is needed for the detection of acute kidney injury and chronic kidney disease. Glomerular filtration rate (GFR) is now widely accepted as the best indicator of renal function, and current clinical guidelines advocate its use in the staging of kidney disease. The optimum measure of GFR is by the use of exogenous tracer agents. However current clinically employed agents lack sensitivity or are cumbersome to use. An exogenous GFR fluorescent tracer agent, whose elimination rate could be monitored noninvasively through skin would provide a substantial improvement over currently available methods. We developed a series of novel aminopyrazine analogs for use as exogenous fluorescent GFR tracer agents that emit light in the visible region for monitoring GFR noninvasively over skin. In rats, these compounds are eliminated by the kidney with urine recovery greater than 90% of injected dose, are not broken down or metabolized in vivo, are not secreted by the renal tubules, and have clearance values similar to a GFR reference compound, iothalamate. In addition, biological half-life of these compounds measured in rats by noninvasive optical methods correlated with plasma derived methods. In this study, we show that this noninvasive methodology with our novel fluorescent tracer agents can detect impaired renal function. A 5/6th nephrectomy rat model is employed.

  6. Combining Bayesian Networks and Agent Based Modeling to develop a decision-support model in Vietnam

    NASA Astrophysics Data System (ADS)

    Nong, Bao Anh; Ertsen, Maurits; Schoups, Gerrit

    2016-04-01

    Complexity and uncertainty in natural resources management have been focus themes in recent years. Within these debates, with the aim to define an approach feasible for water management practice, we are developing an integrated conceptual modeling framework for simulating decision-making processes of citizens, in our case in the Day river area, Vietnam. The model combines Bayesian Networks (BNs) and Agent-Based Modeling (ABM). BNs are able to combine both qualitative data from consultants / experts / stakeholders, and quantitative data from observations on different phenomena or outcomes from other models. Further strengths of BNs are that the relationship between variables in the system is presented in a graphical interface, and that components of uncertainty are explicitly related to their probabilistic dependencies. A disadvantage is that BNs cannot easily identify the feedback of agents in the system once changes appear. Hence, ABM was adopted to represent the reaction among stakeholders under changes. The modeling framework is developed as an attempt to gain better understanding about citizen's behavior and factors influencing their decisions in order to reduce uncertainty in the implementation of water management policy.

  7. Pattern-oriented modeling of agent-based complex systems: Lessons from ecology

    USGS Publications Warehouse

    Grimm, Volker; Revilla, Eloy; Berger, Uta; Jeltsch, Florian; Mooij, Wolf M.; Railsback, Steven F.; Thulke, Hans-Hermann; Weiner, Jacob; Wiegand, Thorsten; DeAngelis, Donald L.

    2005-01-01

    Agent-based complex systems are dynamic networks of many interacting agents; examples include ecosystems, financial markets, and cities. The search for general principles underlying the internal organization of such systems often uses bottom-up simulation models such as cellular automata and agent-based models. No general framework for designing, testing, and analyzing bottom-up models has yet been established, but recent advances in ecological modeling have come together in a general strategy we call pattern-oriented modeling. This strategy provides a unifying framework for decoding the internal organization of agent-based complex systems and may lead toward unifying algorithmic theories of the relation between adaptive behavior and system complexity.

  8. Synthesis and Evaluation of the Cytotoxicity of a Series of 1,3,4-Thiadiazole Based Compounds as Anticancer Agents

    PubMed Central

    Aliabadi, Alireza; Eghbalian, Elham; Kiani, Amir

    2013-01-01

    Objective(s): Nowadays, cancer is an important public health problem in all countries. Limitations of current chemotherapy for neoplastic diseases such as severe adverse reactions and tumor resistance to the chemotherapeutic drugs have been led to a temptation for focusing on the discovery and development of new compounds with potential anticancer activity. Materials and Methods: A new series of 1,3,4-thiadiazole-derived compounds (3a-3l) were synthesized. N-(5-Mercapto-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl) acetamide (2) was prepared through direct amidation of 4-methoxyphenylacetic acid (2) with 5-amino-1,3,4-thiadiazole-2-thiol using EDC (N-Ethyl-N-dimethylaminopropyl carbodiimide) and HOBt (Hydroxybenzotriazole). Then, various derivatives of benzyl chloride containing electron withdrawing and electron donating moieties were reacted with compound 2 to prepare compounds 3a-3l. In vitro cytotoxicity assessment using MTT method was applied and results are presented as IC50. Results: All the synthesized compounds were characterized by 1H-NMR and IR spectroscopy. Some of the synthesized compounds were also characterized using MS spectroscopy. Related melting points were also recorded. According to the obtained data from MTT assay, all compounds (3a-3l) demonstrated a higher cytotoxic activity against MDA-MB-231 breast cancer cell line in comparison with other cell lines. Conclusion: It is notable that four synthesized compounds 3h (IC50= 11 ± 0.18 µM), 3j (IC50= 10 ± 0.39 µM), 3k (IC50= 11 ± 0.77 µM) and 3l (IC50= 8 ± 0.69 µM) exhibited higher cytotoxic activity against MDA-MB-231 cell line compared to imatinib (IC50= 20 ± 0.69 µM) as the reference drug. PMID:24494064

  9. High performance computing for three-dimensional agent-based molecular models.

    PubMed

    Pérez-Rodríguez, G; Pérez-Pérez, M; Fdez-Riverola, F; Lourenço, A

    2016-07-01

    Agent-based simulations are increasingly popular in exploring and understanding cellular systems, but the natural complexity of these systems and the desire to grasp different modelling levels demand cost-effective simulation strategies and tools. In this context, the present paper introduces novel sequential and distributed approaches for the three-dimensional agent-based simulation of individual molecules in cellular events. These approaches are able to describe the dimensions and position of the molecules with high accuracy and thus, study the critical effect of spatial distribution on cellular events. Moreover, two of the approaches allow multi-thread high performance simulations, distributing the three-dimensional model in a platform independent and computationally efficient way. Evaluation addressed the reproduction of molecular scenarios and different scalability aspects of agent creation and agent interaction. The three approaches simulate common biophysical and biochemical laws faithfully. The distributed approaches show improved performance when dealing with large agent populations while the sequential approach is better suited for small to medium size agent populations. Overall, the main new contribution of the approaches is the ability to simulate three-dimensional agent-based models at the molecular level with reduced implementation effort and moderate-level computational capacity. Since these approaches have a generic design, they have the major potential of being used in any event-driven agent-based tool. PMID:27372059

  10. High performance computing for three-dimensional agent-based molecular models.

    PubMed

    Pérez-Rodríguez, G; Pérez-Pérez, M; Fdez-Riverola, F; Lourenço, A

    2016-07-01

    Agent-based simulations are increasingly popular in exploring and understanding cellular systems, but the natural complexity of these systems and the desire to grasp different modelling levels demand cost-effective simulation strategies and tools. In this context, the present paper introduces novel sequential and distributed approaches for the three-dimensional agent-based simulation of individual molecules in cellular events. These approaches are able to describe the dimensions and position of the molecules with high accuracy and thus, study the critical effect of spatial distribution on cellular events. Moreover, two of the approaches allow multi-thread high performance simulations, distributing the three-dimensional model in a platform independent and computationally efficient way. Evaluation addressed the reproduction of molecular scenarios and different scalability aspects of agent creation and agent interaction. The three approaches simulate common biophysical and biochemical laws faithfully. The distributed approaches show improved performance when dealing with large agent populations while the sequential approach is better suited for small to medium size agent populations. Overall, the main new contribution of the approaches is the ability to simulate three-dimensional agent-based models at the molecular level with reduced implementation effort and moderate-level computational capacity. Since these approaches have a generic design, they have the major potential of being used in any event-driven agent-based tool.

  11. Entamoeba histolytica: computer-assisted modeling of phosphofructokinase for the prediction of broad-spectrum antiparasitic agents.

    PubMed

    Byington, C L; Dunbrack, R L; Whitby, F G; Cohen, F E; Agabian, N

    1997-11-01

    Pyrophosphate-dependent phosphofructokinase (PPi-PFK) is the rate-limiting glycolytic enzyme found in the pathogenic protists Entamoeba histolytica, Giardia lamblia, Toxoplasma gondii, Trichomonas vaginalis, and Naegleria fowleri. The enzyme differs significantly from ATP-dependent phosphofructokinases found in humans and as such represents an important drug target. Current therapy for infections caused by these pathogens is inadequate, especially for children, pregnant women, and the immune compromised. The development of more selective, safer agents in imperative, as parasitic infections are currently a significant health threat worldwide and will likely become increasingly common agents of disease in the future. For the purpose of designing drugs to treat parasitic infections, we have constructed a model of PPi-PFK from E. histolytica based on the three-dimensional structure of the ATP-dependent PFK from Bacillus stearothermophilus. The model was used with the computer program Dock 3.5 (University of California, San Francisco) to predict the binding of pyrophosphate and selected bisphosphonates to the enzyme. The predicted drug-enzyme interactions suggested that two of these compounds would be competitive inhibitors of pyrophosphate. These drugs were tested against E. histolytica and inhibited the growth of amebae in vitro. This class of compounds may have broad-spectrum antiparasitic activity and, in the future, may facilitate the treatment of serious parasitic infections.

  12. Modeling the Information Age Combat Model: An Agent-Based Simulation of Network Centric Operations

    NASA Technical Reports Server (NTRS)

    Deller, Sean; Rabadi, Ghaith A.; Bell, Michael I.; Bowling, Shannon R.; Tolk, Andreas

    2010-01-01

    The Information Age Combat Model (IACM) was introduced by Cares in 2005 to contribute to the development of an understanding of the influence of connectivity on force effectiveness that can eventually lead to quantitative prediction and guidelines for design and employment. The structure of the IACM makes it clear that the Perron-Frobenius Eigenvalue is a quantifiable metric with which to measure the organization of a networked force. The results of recent experiments presented in Deller, et aI., (2009) indicate that the value of the Perron-Frobenius Eigenvalue is a significant measurement of the performance of an Information Age combat force. This was accomplished through the innovative use of an agent-based simulation to model the IACM and represents an initial contribution towards a new generation of combat models that are net-centric instead of using the current platform-centric approach. This paper describes the intent, challenges, design, and initial results of this agent-based simulation model.

  13. Use of computational modeling approaches in studying the binding interactions of compounds with human estrogen receptors.

    PubMed

    Wang, Pan; Dang, Li; Zhu, Bao-Ting

    2016-01-01

    Estrogens have a whole host of physiological functions in many human organs and systems, including the reproductive, cardiovascular, and central nervous systems. Many naturally-occurring compounds with estrogenic or antiestrogenic activity are present in our environment and food sources. Synthetic estrogens and antiestrogens are also important therapeutic agents. At the molecular level, estrogen receptors (ERs) mediate most of the well-known actions of estrogens. Given recent advances in computational modeling tools, it is now highly practical to use these tools to study the interaction of human ERs with various types of ligands. There are two common categories of modeling techniques: one is the quantitative structure activity relationship (QSAR) analysis, which uses the structural information of the interacting ligands to predict the binding site properties of a macromolecule, and the other one is molecular docking-based computational analysis, which uses the 3-dimensional structural information of both the ligands and the receptor to predict the binding interaction. In this review, we discuss recent results that employed these and other related computational modeling approaches to characterize the binding interaction of various estrogens and antiestrogens with the human ERs. These examples clearly demonstrate that the computational modeling approaches, when used in combination with other experimental methods, are powerful tools that can precisely predict the binding interaction of various estrogenic ligands and their derivatives with the human ERs.

  14. Curing chemistry of phenylethynyl-terminated imide oligomers: Model compounds, carbon-13 labeling and cure analysis

    NASA Astrophysics Data System (ADS)

    Roberts, Christopher Chad

    1998-11-01

    Phenylethynyl-terminated imide oligomers (PETI) are currently considered the state-of-the-art high performance resins for aerospace applications. The processing of these resins is more facile because of their low molecular weight, but PETI's cure to form a tough, solvent-resistant material. However, the final cure structure was a complete mystery. Hence, the present study was set forth with three essential goals. The determination of the final structure of the crosslinked polymer is of obvious importance. Second, the crosslinking mechanism and controlling factors is also of interest. Lastly, the final structure of the crosslinked polymers was correlated with mechanical and thermal properties, thereby helping to establish the structure-processing-properties relationships for PETI resins. These goals were accomplished by using a combination of synthesis of model compounds synthesis and proposed cure products, sp{13}C labeling of the ethynyl endgroup in PETI's, monitoring of the thermal cure using solid state sp{13}C NMR and ESR and molecular modeling techniques. Phenylethynyl endcapping agents, 4-(phenylethynyl)phthalic anhydride (PEPA) and 3-(phenylethynyl)aniline (3PEA), were synthesized via the palladium-catalyzed coupling of phenylacetylene with 4-bromophthalic anhydride or 3-iodonitrobenzene followed by reduction to 3PEA, respectively. Isolated yields of 41 and 86% for 3PEA and PEPA were obtained, respectively. Model compounds were synthesized from 3PEA and PEPA by reacting with them the appropriate aniline or phthalic anhydride derivative. Model compounds included N-pentafluorophenyl-4-(phenylethynyl)phthalimide (PEPA/F5An), N-(4-trifluoromethyl-phenyl)4-(phenylethynyl)phthalimide (PEPA/F3CAn), N-lbrack 3-(phenylethynyl)phenylrbrack\\ phthalimide (3PEA/PA), N-phenyl-4-(phenylethynyl)phthalimide (PEPA/An), N-(4-phenoxyphenyl)4-(phenylethynyl)phthalimide (PEPA/POAn), and N-(1-naphthyl)-4-(phenylethynyl)phthalimide (PEPA/Anaph). Proposed cure products such as

  15. Learning Activity Models for Multiple Agents in a Smart Space

    NASA Astrophysics Data System (ADS)

    Crandall, Aaron; Cook, Diane J.

    With the introduction of more complex intelligent environment systems, the possibilities for customizing system behavior have increased dramatically. Significant headway has been made in tracking individuals through spaces using wireless devices [1, 18, 26] and in recognizing activities within the space based on video data (see chapter by Brubaker et al. and [6, 8, 23]), motion sensor data [9, 25], wearable sensors [13] or other sources of information [14, 15, 22]. However, much of the theory and most of the algorithms are designed to handle one individual in the space at a time. Resident tracking, activity recognition, event prediction, and behavior automation becomes significantly more difficult for multi-agent situations, when there are multiple residents in the environment.

  16. Behavioral networks as a model for intelligent agents

    NASA Technical Reports Server (NTRS)

    Sliwa, Nancy E.

    1990-01-01

    On-going work at NASA Langley Research Center in the development and demonstration of a paradigm called behavioral networks as an architecture for intelligent agents is described. This work focuses on the need to identify a methodology for smoothly integrating the characteristics of low-level robotic behavior, including actuation and sensing, with intelligent activities such as planning, scheduling, and learning. This work assumes that all these needs can be met within a single methodology, and attempts to formalize this methodology in a connectionist architecture called behavioral networks. Behavioral networks are networks of task processes arranged in a task decomposition hierarchy. These processes are connected by both command/feedback data flow, and by the forward and reverse propagation of weights which measure the dynamic utility of actions and beliefs.

  17. Agent-Based Multicellular Modeling for Predictive Toxicology

    EPA Science Inventory

    Biological modeling is a rapidly growing field that has benefited significantly from recent technological advances, expanding traditional methods with greater computing power, parameter-determination algorithms, and the development of novel computational approaches to modeling bi...

  18. Multiscale modeling of nerve agent hydrolysis mechanisms: a tale of two Nobel Prizes

    NASA Astrophysics Data System (ADS)

    Field, Martin J.; Wymore, Troy W.

    2014-10-01

    The 2013 Nobel Prize in Chemistry was awarded for the development of multiscale models for complex chemical systems, whereas the 2013 Peace Prize was given to the Organisation for the Prohibition of Chemical Weapons for their efforts to eliminate chemical warfare agents. This review relates the two by introducing the field of multiscale modeling and highlighting its application to the study of the biological mechanisms by which selected chemical weapon agents exert their effects at an atomic level.

  19. Agent-based modeling: Methods and techniques for simulating human systems

    PubMed Central

    Bonabeau, Eric

    2002-01-01

    Agent-based modeling is a powerful simulation modeling technique that has seen a number of applications in the last few years, including applications to real-world business problems. After the basic principles of agent-based simulation are briefly introduced, its four areas of application are discussed by using real-world applications: flow simulation, organizational simulation, market simulation, and diffusion simulation. For each category, one or several business applications are described and analyzed. PMID:12011407

  20. Generation of aroma compounds in a fermented sausage meat model system by Debaryomyces hansenii strains.

    PubMed

    Cano-García, Liliana; Rivera-Jiménez, Silvia; Belloch, Carmela; Flores, Mónica

    2014-05-15

    The ability of seven Debaryomyces hansenii strains to generate aroma compounds in a fermented sausage model system was evaluated. The presence of the yeast, in the inoculated models, was confirmed by PCR amplification of M13 minisatellite. Volatile compounds production was analysed using Solid Phase Micro-Extraction and gas chromatography/mass spectrometry. Forty volatile compounds were detected, quantified and their odour activity values (OAVs) calculated. All volatile compounds increased during time in the inoculated models although significant differences were found amongst them. Ester and sulphur production was strongly dependent on the strain inoculated. D. hansenii P2 and M6 strains were the highest producers of sulphur compounds where dimethyl disulphide and dimethyl trisulfide were the most prominent aroma components identified by their OAVs whereas, M4 showed the highest OAVs for ester compounds followed by the P2 strain. The meat model system has been useful to show the real ability of yeast strains to produce aroma compounds. PMID:24423545

  1. Generation of aroma compounds in a fermented sausage meat model system by Debaryomyces hansenii strains.

    PubMed

    Cano-García, Liliana; Rivera-Jiménez, Silvia; Belloch, Carmela; Flores, Mónica

    2014-05-15

    The ability of seven Debaryomyces hansenii strains to generate aroma compounds in a fermented sausage model system was evaluated. The presence of the yeast, in the inoculated models, was confirmed by PCR amplification of M13 minisatellite. Volatile compounds production was analysed using Solid Phase Micro-Extraction and gas chromatography/mass spectrometry. Forty volatile compounds were detected, quantified and their odour activity values (OAVs) calculated. All volatile compounds increased during time in the inoculated models although significant differences were found amongst them. Ester and sulphur production was strongly dependent on the strain inoculated. D. hansenii P2 and M6 strains were the highest producers of sulphur compounds where dimethyl disulphide and dimethyl trisulfide were the most prominent aroma components identified by their OAVs whereas, M4 showed the highest OAVs for ester compounds followed by the P2 strain. The meat model system has been useful to show the real ability of yeast strains to produce aroma compounds.

  2. Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).

    PubMed

    Vorberg, Susann; Tetko, Igor V

    2014-01-01

    Biodegradability describes the capacity of substances to be mineralized by free-living bacteria. It is a crucial property in estimating a compound's long-term impact on the environment. The ability to reliably predict biodegradability would reduce the need for laborious experimental testing. However, this endpoint is difficult to model due to unavailability or inconsistency of experimental data. Our approach makes use of the Online Chemical Modeling Environment (OCHEM) and its rich supply of machine learning methods and descriptor sets to build classification models for ready biodegradability. These models were analyzed to determine the relationship between characteristic structural properties and biodegradation activity. The distinguishing feature of the developed models is their ability to estimate the accuracy of prediction for each individual compound. The models developed using seven individual descriptor sets were combined in a consensus model, which provided the highest accuracy. The identified overrepresented structural fragments can be used by chemists to improve the biodegradability of new chemical compounds. The consensus model, the datasets used, and the calculated structural fragments are publicly available at http://ochem.eu/article/31660.

  3. Source apportionment modeling of volatile organic compounds in streams.

    PubMed

    Pankow, James F; Asher, William E; Zogorski, John S

    2006-04-01

    It often is of interest to understand the relative importance of the different sources contributing to the concentration c(w) of a contaminant in a stream; the portions related to sources 1, 2, 3, etc. are denoted c(w,1), c(w2), c(w3), etc. Like c(w), the fractions alpha1 = c(w,1)/c(w), alpha2 = c(w,2)/c(w), alpha3 = c(w,3)/c(w), etc. depend on location and time. Volatile organic compounds (VOCs) can undergo absorption from the atmosphere into stream water or loss from stream water to the atmosphere, causing complexities affecting the source apportionment (SA) of VOCs in streams. Two SA rules are elaborated. Rule 1: VOC entering a stream across the air/water interface exclusively is assigned to the atmospheric portion of c(w). Rule 2: VOC loss by volatilization, flow loss to groundwater, in-stream degradation, etc. is distributed over c(w,1), c(w,2), c(w3), etc. in proportion to their corresponding alpha values. How the two SA rules are applied, as well as the nature of the SA output for a given case, will depend on whether transport across the air/water interface is handled using the net flux F convention or using the individual fluxes J convention. Four hypothetical stream cases involving acetone, methyl-tert-butyl ether (MTBE), benzene, chloroform, and perchloroethylene (PCE) are considered. Acetone and MTBE are sufficiently water soluble from air for a domestic atmospheric source to be capable of yielding c(w) values approaching the common water quality guideline range of 1 to 10 microg/L. For most other VOCs, such levels cause net outgassing (F > 0). When F > 0 in a given section of stream, in the net flux convention, all of the alpha(j) for the compound remain unchanged over that section while c(w) decreases. A characteristic time tau(d) can be calculated to predict when there will be differences between SA results obtained by the net flux convention versus the individual fluxes convention. Source apportionment modeling provides the framework necessary for

  4. Source apportionment modeling of volatile organic compounds in streams

    USGS Publications Warehouse

    Pankow, J.F.; Asher, W.E.; Zogorski, J.S.

    2006-01-01

    It often is of interest to understand the relative importance of the different sources contributing to the concentration cw of a contaminant in a stream; the portions related to sources 1, 2, 3, etc. are denoted cw,1, cw,2, cw,3, etc. Like c w, 'he fractions ??1, = cw,1/c w, ??2 = cw,2/cw, ??3 = cw,3/cw, etc. depend on location and time. Volatile organic compounds (VOCs) can undergo absorption from the atmosphere into stream water or loss from stream water to the atmosphere, causing complexities affecting the source apportionment (SA) of VOCs in streams. Two SA rules are elaborated. Rule 1: VOC entering a stream across the air/water interface exclusively is assigned to the atmospheric portion of cw. Rule 2: VOC loss by volatilization, flow loss to groundwater, in-stream degradation, etc. is distributed over cw,1 cw,2, c w,3, etc. in proportion to their corresponding ?? values. How the two SA rules are applied, as well as the nature of the SA output for a given case, will depend on whether transport across the air/water interface is handled using the net flux F convention or using the individual fluxes J convention. Four hypothetical stream cases involving acetone, methyl-tert-butyl ether (MTBE), benzene, chloroform, and perchloroethylene (PCE) are considered. Acetone and MTBE are sufficiently water soluble from air for a domestic atmospheric source to be capable of yielding cw values approaching the common water quality guideline range of 1 to 10 ??g/L. For most other VOCs, such levels cause net outgassing (F > 0). When F > 0 in a given section of stream, in the net flux convention, all of the ??j, for the compound remain unchanged over that section while cw decreases. A characteristic time ??d can be calculated to predict when there will be differences between SA results obtained by the net flux convention versus the individual fluxes convention. Source apportionment modeling provides the framework necessary for comparing different strategies for mitigating

  5. An agent-based computational model for tuberculosis spreading on age-structured populations

    NASA Astrophysics Data System (ADS)

    Graciani Rodrigues, C. C.; Espíndola, Aquino L.; Penna, T. J. P.

    2015-06-01

    In this work we present an agent-based computational model to study the spreading of the tuberculosis (TB) disease on age-structured populations. The model proposed is a merge of two previous models: an agent-based computational model for the spreading of tuberculosis and a bit-string model for biological aging. The combination of TB with the population aging, reproduces the coexistence of health states, as seen in real populations. In addition, the universal exponential behavior of mortalities curves is still preserved. Finally, the population distribution as function of age shows the prevalence of TB mostly in elders, for high efficacy treatments.

  6. Perspectives on Zebrafish Models of Hallucinogenic Drugs and Related Psychotropic Compounds

    PubMed Central

    2013-01-01

    Among different classes of psychotropic drugs, hallucinogenic agents exert one of the most prominent effects on human and animal behaviors, markedly altering sensory, motor, affective, and cognitive responses. The growing clinical and preclinical interest in psychedelic, dissociative, and deliriant hallucinogens necessitates novel translational, sensitive, and high-throughput in vivo models and screens. Primate and rodent models have been traditionally used to study cellular mechanisms and neural circuits of hallucinogenic drugs’ action. The utility of zebrafish (Danio rerio) in neuroscience research is rapidly growing due to their high physiological and genetic homology to humans, ease of genetic manipulation, robust behaviors, and cost effectiveness. Possessing a fully characterized genome, both adult and larval zebrafish are currently widely used for in vivo screening of various psychotropic compounds, including hallucinogens and related drugs. Recognizing the growing importance of hallucinogens in biological psychiatry, here we discuss hallucinogenic-induced phenotypes in zebrafish and evaluate their potential as efficient preclinical models of drug-induced states in humans. PMID:23883191

  7. New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds.

    PubMed

    Manganelli, Serena; Benfenati, Emilio; Manganaro, Alberto; Kulkarni, Sunil; Barton-Maclaren, Tara S; Honma, Masamitsu

    2016-10-01

    Existing Quantitative Structure-Activity Relationship (QSAR) models have limited predictive capabilities for aromatic azo compounds. In this study, 2 new models were built to predict Ames mutagenicity of this class of compounds. The first one made use of descriptors based on simplified molecular input-line entry system (SMILES), calculated with the CORAL software. The second model was based on the k-nearest neighbors algorithm. The statistical quality of the predictions from single models was satisfactory. The performance further improved when the predictions from these models were combined. The prediction results from other QSAR models for mutagenicity were also evaluated. Most of the existing models were found to be good at finding toxic compounds but resulted in many false positive predictions. The 2 new models specific for this class of compounds avoid this problem thanks to a larger set of related compounds as training set and improved algorithms.

  8. New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds.

    PubMed

    Manganelli, Serena; Benfenati, Emilio; Manganaro, Alberto; Kulkarni, Sunil; Barton-Maclaren, Tara S; Honma, Masamitsu

    2016-10-01

    Existing Quantitative Structure-Activity Relationship (QSAR) models have limited predictive capabilities for aromatic azo compounds. In this study, 2 new models were built to predict Ames mutagenicity of this class of compounds. The first one made use of descriptors based on simplified molecular input-line entry system (SMILES), calculated with the CORAL software. The second model was based on the k-nearest neighbors algorithm. The statistical quality of the predictions from single models was satisfactory. The performance further improved when the predictions from these models were combined. The prediction results from other QSAR models for mutagenicity were also evaluated. Most of the existing models were found to be good at finding toxic compounds but resulted in many false positive predictions. The 2 new models specific for this class of compounds avoid this problem thanks to a larger set of related compounds as training set and improved algorithms. PMID:27413112

  9. An extensible simulation environment and movement metrics for testing walking behavior in agent-based models

    SciTech Connect

    Paul M. Torrens; Atsushi Nara; Xun Li; Haojie Zhu; William A. Griffin; Scott B. Brown

    2012-01-01

    Human movement is a significant ingredient of many social, environmental, and technical systems, yet the importance of movement is often discounted in considering systems complexity. Movement is commonly abstracted in agent-based modeling (which is perhaps the methodological vehicle for modeling complex systems), despite the influence of movement upon information exchange and adaptation in a system. In particular, agent-based models of urban pedestrians often treat movement in proxy form at the expense of faithfully treating movement behavior with realistic agency. There exists little consensus about which method is appropriate for representing movement in agent-based schemes. In this paper, we examine popularly-used methods to drive movement in agent-based models, first by introducing a methodology that can flexibly handle many representations of movement at many different scales and second, introducing a suite of tools to benchmark agent movement between models and against real-world trajectory data. We find that most popular movement schemes do a relatively poor job of representing movement, but that some schemes may well be 'good enough' for some applications. We also discuss potential avenues for improving the representation of movement in agent-based frameworks.

  10. Use of organic fluorochemical compounds with oleophobic and hydrophobic groups in asphaltenic crude oils as viscosity reducing agents

    SciTech Connect

    Karydas, A.

    1988-09-06

    This patent describes a method of reducing the viscosity of asphaltenic crude oils comprising incorporating into the crude oil an effective viscosity reducing amount of an oil soluble organic compound and about 1 to about 80 weight percent based on the weight of the total composition of an asphaltenic oil compatible low viscosity diluent.

  11. Attribute Assignment to a Synthetic Population in Support of Agent-Based Disease Modeling

    PubMed Central

    Cajka, James C.; Cooley, Philip C.; Wheaton, William D.

    2010-01-01

    Communicable-disease transmission models are useful for the testing of prevention and intervention strategies. Agent-based models (ABMs) represent a new and important class of the many types of disease transmission models in use. Agent-based disease models benefit from their ability to assign disease transmission probabilities based on characteristics shared by individual agents. These shared characteristics allow ABMs to apply transmission probabilities when agents come together in geographic space. Modeling these types of social interactions requires data, and the results of the model largely depend on the quality of these input data. We initially generated a synthetic population for the United States, in support of the Models of Infectious Disease Agent Study. Subsequently, we created shared characteristics to use in ABMs. The specific goals for this task were to assign the appropriately aged populations to schools, workplaces, and public transit. Each goal presented its own challenges and problems; therefore, we used different techniques to create each type of shared characteristic. These shared characteristics have allowed disease models to more realistically predict the spread of disease, both spatially and temporally. PMID:22577617

  12. An Agent-Based Model of Signal Transduction in Bacterial Chemotaxis

    PubMed Central

    Miller, Jameson; Parker, Miles; Bourret, Robert B.; Giddings, Morgan C.

    2010-01-01

    We report the application of agent-based modeling to examine the signal transduction network and receptor arrays for chemotaxis in Escherichia coli, which are responsible for regulating swimming behavior in response to environmental stimuli. Agent-based modeling is a stochastic and bottom-up approach, where individual components of the modeled system are explicitly represented, and bulk properties emerge from their movement and interactions. We present the Chemoscape model: a collection of agents representing both fixed membrane-embedded and mobile cytoplasmic proteins, each governed by a set of rules representing knowledge or hypotheses about their function. When the agents were placed in a simulated cellular space and then allowed to move and interact stochastically, the model exhibited many properties similar to the biological system including adaptation, high signal gain, and wide dynamic range. We found the agent based modeling approach to be both powerful and intuitive for testing hypotheses about biological properties such as self-assembly, the non-linear dynamics that occur through cooperative protein interactions, and non-uniform distributions of proteins in the cell. We applied the model to explore the role of receptor type, geometry and cooperativity in the signal gain and dynamic range of the chemotactic response to environmental stimuli. The model provided substantial qualitative evidence that the dynamic range of chemotactic response can be traced to both the heterogeneity of receptor types present, and the modulation of their cooperativity by their methylation state. PMID:20485527

  13. A kinetic model for human blood concentrations of gaseous halocarbon fire-extinguishing agents.

    PubMed

    Lyon, Richard E; Speitel, Louise C

    2010-12-01

    A simple kinetic model for calculating the blood concentration history of humans exposed to time-varying concentrations of gaseous, halocarbon fire-extinguishing agents is described. The kinetic model was developed to extend experimental physiologically based pharmacokinetic (PBPK) models for arterial blood concentration of halocarbons, obtained from constant concentration exposure of dogs to time-varying exposure conditions for humans. In the present work, the simplified kinetic model was calibrated using published PBPK-derived arterial concentration histories for constant concentration exposure to several common fire-extinguishing agents. The calibrated kinetic model was then used to predict the blood concentration histories of humans exposed to time-varying concentrations of these fire-extinguishing agents in ventilated compartments and the results were compared with PBPK-derived data for the agents. It was found that the properly calibrated kinetic model predicts human arterial blood concentration histories for time-varying exposures as well as the PBPK models. Consequently, the kinetic model represents an economical methodology for calculating safe human exposure limits for time-varying concentrations of gaseous halocarbon fire-extinguishing agents when only PBPK-derived human arterial blood concentration histories for constant exposure conditions are available.

  14. Pain expressiveness and altruistic behavior: an exploration using agent-based modeling.

    PubMed

    de C Williams, Amanda C; Gallagher, Elizabeth; Fidalgo, Antonio R; Bentley, Peter J

    2016-03-01

    Predictions which invoke evolutionary mechanisms are hard to test. Agent-based modeling in artificial life offers a way to simulate behaviors and interactions in specific physical or social environments over many generations. The outcomes have implications for understanding adaptive value of behaviors in context. Pain-related behavior in animals is communicated to other animals that might protect or help, or might exploit or predate. An agent-based model simulated the effects of displaying or not displaying pain (expresser/nonexpresser strategies) when injured and of helping, ignoring, or exploiting another in pain (altruistic/nonaltruistic/selfish strategies). Agents modeled in MATLAB interacted at random while foraging (gaining energy); random injury interrupted foraging for a fixed time unless help from an altruistic agent, who paid an energy cost, speeded recovery. Environmental and social conditions also varied, and each model ran for 10,000 iterations. Findings were meaningful in that, in general, contingencies that evident from experimental work with a variety of mammals, over a few interactions, were replicated in the agent-based model after selection pressure over many generations. More energy-demanding expression of pain reduced its frequency in successive generations, and increasing injury frequency resulted in fewer expressers and altruists. Allowing exploitation of injured agents decreased expression of pain to near zero, but altruists remained. Decreasing costs or increasing benefits of helping hardly changed its frequency, whereas increasing interaction rate between injured agents and helpers diminished the benefits to both. Agent-based modeling allows simulation of complex behaviors and environmental pressures over evolutionary time. PMID:26655734

  15. Pain expressiveness and altruistic behavior: an exploration using agent-based modeling

    PubMed Central

    de C Williams, Amanda C.; Gallagher, Elizabeth; Fidalgo, Antonio R.; Bentley, Peter J.

    2015-01-01

    Abstract Predictions which invoke evolutionary mechanisms are hard to test. Agent-based modeling in artificial life offers a way to simulate behaviors and interactions in specific physical or social environments over many generations. The outcomes have implications for understanding adaptive value of behaviors in context. Pain-related behavior in animals is communicated to other animals that might protect or help, or might exploit or predate. An agent-based model simulated the effects of displaying or not displaying pain (expresser/nonexpresser strategies) when injured and of helping, ignoring, or exploiting another in pain (altruistic/nonaltruistic/selfish strategies). Agents modeled in MATLAB interacted at random while foraging (gaining energy); random injury interrupted foraging for a fixed time unless help from an altruistic agent, who paid an energy cost, speeded recovery. Environmental and social conditions also varied, and each model ran for 10,000 iterations. Findings were meaningful in that, in general, contingencies that evident from experimental work with a variety of mammals, over a few interactions, were replicated in the agent-based model after selection pressure over many generations. More energy-demanding expression of pain reduced its frequency in successive generations, and increasing injury frequency resulted in fewer expressers and altruists. Allowing exploitation of injured agents decreased expression of pain to near zero, but altruists remained. Decreasing costs or increasing benefits of helping hardly changed its frequency, whereas increasing interaction rate between injured agents and helpers diminished the benefits to both. Agent-based modeling allows simulation of complex behaviors and environmental pressures over evolutionary time. PMID:26655734

  16. In vitro human skin penetration model for organophosphorus compounds with different physicochemical properties.

    PubMed

    Thors, L; Koch, B; Koch, M; Hägglund, L; Bucht, A

    2016-04-01

    A flow-through diffusion cell was validated for in vitro human epidermal penetration studies of organophosphorus compounds (OPCs) applied by infinite dosing. By testing OPCs with similar molecular weight but different physicochemical properties, it was shown that hydrophilic and lipophilic properties are major determinants for the penetration rate. Lipophilic OPCs displayed maximum cumulative penetration in the 20-75% agent concentration range whereas the hydrophilic OPCs displayed maximum cumulative penetration at 10 or 20% agent concentration. Low penetration was observed for all agents at 1% agent concentration or when applied as neat agents. The impact of the receptor solution composition was evaluated by comparing the penetration using receptor solutions of different ratios of ethanol and water. For diluted OPCs, a high concentration of ethanol in the receptor solution significantly increased the penetration compared to lower concentrations. When OPCs were applied as neat agents, the composition of the receptor solution only affected the penetration for one of four tested compounds. In conclusion, the flow-through diffusion cell was useful for examining the penetration of OPCs through the epidermal membrane. It was also demonstrated that the penetration rates of OPCs are strongly influenced by dilution in water and the receptor fluid composition.

  17. First Chemical Feature Based Pharmacophore Modeling of Potent Retinoidal Retinoic Acid Metabolism Blocking Agents (RAMBAs): Identification of Novel RAMBA Scaffolds

    PubMed Central

    Purushottamachar, Puranik; Patel, Jyoti B.; Gediya, Lalji K; Clement, Omoshile O.; Njar, Vincent C. O.

    2011-01-01

    The first three-dimensional (3D) pharmacophore model was developed for potent retinoidal retinoic acid metabolism blocking agents (RAMBAs) with IC50 values ranging from 0.0009 to 5.84 nM. The seven common chemical features in these RAMBAs as deduced by the Catalyst/HipHop program include five hydrophobic groups (hydrophobes), one hydrogen bond acceptor (HBA) and one ring aromatic group. Using the pharmacophore model as a 3D search query against NCI and Maybridge conformational Catalyst formatted databases; we retrieved several compounds with different structures (scaffolds) as hits. Twenty one retrieved hits were tested for RAMBA activity at 100 nM concentration. The most potent of these compounds, NCI10308597 and HTS01914 showed inhibitory potencies less (54.7% and 53.2%, respectively, at 100 nM) than those of our best previously reported RAMBAs VN/12-1 and VN/14-1 (90% and 86%, respectively, at 100 nM). Docking studies using a CYP26A1 homology model revealed that our most potent RAMBAs showed similar binding to the one observed for a series of RAMBAs reported previously by others. Our data shows the potential of our pharmacophore model in identifying structurally diverse and potent RAMBAs. Further refinement of the model and searches of other robust databases is currently in progress with a view to identifying and optimizing new leads. PMID:22130607

  18. Formal Modeling of Multi-Agent Systems using the Pi-Calculus and Epistemic Logic

    NASA Technical Reports Server (NTRS)

    Rorie, Toinette; Esterline, Albert

    1998-01-01

    Multi-agent systems have become important recently in computer science, especially in artificial intelligence (AI). We allow a broad sense of agent, but require at least that an agent has some measure of autonomy and interacts with other agents via some kind of agent communication language. We are concerned in this paper with formal modeling of multi-agent systems, with emphasis on communication. We propose for this purpose to use the pi-calculus, an extension of the process algebra CCS. Although the literature on the pi-calculus refers to agents, the term is used there in the sense of a process in general. It is our contention, however, that viewing agents in the AI sense as agents in the pi-calculus sense affords significant formal insight. One formalism that has been applied to agents in the AI sense is epistemic logic, the logic of knowledge. The success of epistemic logic in computer science in general has come in large part from its ability to handle concepts of knowledge that apply to groups. We maintain that the pi-calculus affords a natural yet rigorous means by which groups that are significant to epistemic logic may be identified, encapsulated, structured into hierarchies, and restructured in a principled way. This paper is organized as follows: Section 2 introduces the pi-calculus; Section 3 takes a scenario from the classical paper on agent-oriented programming [Sh93] and translates it into a very simple subset of the n-calculus; Section 4 then shows how more sophisticated features of the pi-calculus may bc brought into play; Section 5 discusses how the pi-calculus may be used to define groups for epistemic logic; and Section 6 is the conclusion.

  19. Microbial extraction of sulfur from model coal organosulfur compounds

    SciTech Connect

    Purdy, R.F.; Ward, B.; Lepo, J.E.

    1991-12-31

    Several hundred bacterial cultures isolated from a variety of natural sites were screened for their ability to desulfurize the model coal organosulfur compounds, dibenzothiophene (DBT) and DBT-sulfone. A sulfur-stress assay, in which DBT-sulfone was the only bioavailable source of sulfur, was used to screen and select for organisms that selectively desulfurized the organic-sulfur substrate. Only two new isolates, UMX9 and UMX3, and strain IGTS-8, a Rhodococcus rhodochrous provided by the Institute for Gas Technology (Chicago, USA.) as a reference culture, would grow on DBT or DBT-sulfone as a sole source of sulfur. Under sulfur-stress conditions, a desulfurized product identified as 2-hydroxybiphenyl (2-phenylphenol) was detected only for UMX9 and IGTS-8. Biodesulfurization activity for all three organisms occurred only for growing cultures, and was depressed by free sulfate, although more so for UMX3 and IGTS-8 than for UMX9. None of the three cultures exhibited good growth on DBT, DBT-sulfone, or 2-phenylphenol as sole sources of carbon. Taxonomic studies revealed UMX3 to be similar to IGTS-8, whereas UMX9 only exhibited Rhodococcus-like features. Comparative tests for carbohydrate utilization revealed that only UMX9 would grow on glucose, and that only IGTS-8 would grow on L-arabinose. Assays of biodesulfurization activity as a function of temperature or pH revealed further differences between UMX9 and UMX3/IGTS-8. Under optimized assay conditions for each organism, UMX9 exhibited up to 30% greater biodesulfurization activity than did IGTS-8 and UMX3, which were similar in activity.

  20. An Agent-Based Model for Studying Child Maltreatment and Child Maltreatment Prevention

    NASA Astrophysics Data System (ADS)

    Hu, Xiaolin; Puddy, Richard W.

    This paper presents an agent-based model that simulates the dynamics of child maltreatment and child maltreatment prevention. The developed model follows the principles of complex systems science and explicitly models a community and its families with multi-level factors and interconnections across the social ecology. This makes it possible to experiment how different factors and prevention strategies can affect the rate of child maltreatment. We present the background of this work and give an overview of the agent-based model and show some simulation results.

  1. Using Agent Base Models to Optimize Large Scale Network for Large System Inventories

    NASA Technical Reports Server (NTRS)

    Shameldin, Ramez Ahmed; Bowling, Shannon R.

    2010-01-01

    The aim of this paper is to use Agent Base Models (ABM) to optimize large scale network handling capabilities for large system inventories and to implement strategies for the purpose of reducing capital expenses. The models used in this paper either use computational algorithms or procedure implementations developed by Matlab to simulate agent based models in a principal programming language and mathematical theory using clusters, these clusters work as a high performance computational performance to run the program in parallel computational. In both cases, a model is defined as compilation of a set of structures and processes assumed to underlie the behavior of a network system.

  2. Understanding Group/Party Affiliation Using Social Networks and Agent-Based Modeling

    NASA Technical Reports Server (NTRS)

    Campbell, Kenyth

    2012-01-01

    The dynamics of group affiliation and group dispersion is a concept that is most often studied in order for political candidates to better understand the most efficient way to conduct their campaigns. While political campaigning in the United States is a very hot topic that most politicians analyze and study, the concept of group/party affiliation presents its own area of study that producers very interesting results. One tool for examining party affiliation on a large scale is agent-based modeling (ABM), a paradigm in the modeling and simulation (M&S) field perfectly suited for aggregating individual behaviors to observe large swaths of a population. For this study agent based modeling was used in order to look at a community of agents and determine what factors can affect the group/party affiliation patterns that are present. In the agent-based model that was used for this experiment many factors were present but two main factors were used to determine the results. The results of this study show that it is possible to use agent-based modeling to explore group/party affiliation and construct a model that can mimic real world events. More importantly, the model in the study allows for the results found in a smaller community to be translated into larger experiments to determine if the results will remain present on a much larger scale.

  3. Architectural considerations for agent-based national scale policy models : LDRD final report.

    SciTech Connect

    Backus, George A.; Strip, David R.

    2007-09-01

    The need to anticipate the consequences of policy decisions becomes ever more important as the magnitude of the potential consequences grows. The multiplicity of connections between the components of society and the economy makes intuitive assessments extremely unreliable. Agent-based modeling has the potential to be a powerful tool in modeling policy impacts. The direct mapping between agents and elements of society and the economy simplify the mapping of real world functions into the world of computation assessment. Our modeling initiative is motivated by the desire to facilitate informed public debate on alternative policies for how we, as a nation, provide healthcare to our population. We explore the implications of this motivation on the design and implementation of a model. We discuss the choice of an agent-based modeling approach and contrast it to micro-simulation and systems dynamics approaches.

  4. An Agent-Based Model of New Venture Creation: Conceptual Design for Simulating Entrepreneurship

    NASA Technical Reports Server (NTRS)

    Provance, Mike; Collins, Andrew; Carayannis, Elias

    2012-01-01

    There is a growing debate over the means by which regions can foster the growth of entrepreneurial activity in order to stimulate recovery and growth of their economies. On one side, agglomeration theory suggests the regions grow because of strong clusters that foster knowledge spillover locally; on the other side, the entrepreneurial action camp argues that innovative business models are generated by entrepreneurs with unique market perspectives who draw on knowledge from more distant domains. We will show you the design for a novel agent-based model of new venture creation that will demonstrate the relationship between agglomeration and action. The primary focus of this model is information exchange as the medium for these agent interactions. Our modeling and simulation study proposes to reveal interesting relationships in these perspectives, offer a foundation on which these disparate theories from economics and sociology can find common ground, and expand the use of agent-based modeling into entrepreneurship research.

  5. Integrating adaptive behaviour in large-scale flood risk assessments: an Agent-Based Modelling approach

    NASA Astrophysics Data System (ADS)

    Haer, Toon; Aerts, Jeroen

    2015-04-01

    Between 1998 and 2009, Europe suffered over 213 major damaging floods, causing 1126 deaths, displacing around half a million people. In this period, floods caused at least 52 billion euro in insured economic losses making floods the most costly natural hazard faced in Europe. In many low-lying areas, the main strategy to cope with floods is to reduce the risk of the hazard through flood defence structures, like dikes and levees. However, it is suggested that part of the responsibility for flood protection needs to shift to households and businesses in areas at risk, and that governments and insurers can effectively stimulate the implementation of individual protective measures. However, adaptive behaviour towards flood risk reduction and the interaction between the government, insurers, and individuals has hardly been studied in large-scale flood risk assessments. In this study, an European Agent-Based Model is developed including agent representatives for the administrative stakeholders of European Member states, insurers and reinsurers markets, and individuals following complex behaviour models. The Agent-Based Modelling approach allows for an in-depth analysis of the interaction between heterogeneous autonomous agents and the resulting (non-)adaptive behaviour. Existing flood damage models are part of the European Agent-Based Model to allow for a dynamic response of both the agents and the environment to changing flood risk and protective efforts. By following an Agent-Based Modelling approach this study is a first contribution to overcome the limitations of traditional large-scale flood risk models in which the influence of individual adaptive behaviour towards flood risk reduction is often lacking.

  6. Phenolic compounds and biological effects of edible Rumex scutatus and Pseudosempervivum sempervivum: potential sources of natural agents with health benefits.

    PubMed

    Savran, Ahmet; Zengin, Gokhan; Aktumsek, Abdurrahman; Mocan, Andrei; Glamoćlija, Jasmina; Ćirić, Ana; Soković, Marina

    2016-07-13

    The present study outlines a chemical characterization and further effects beneficial to health of edible Rumex scutatus and Pseudosempervivum sempervivum, in addition to presenting the antioxidant, enzyme inhibitory effects and antimicrobial properties of different extracts. The phenolic compounds composition of the extracts was assessed by RP-HPLC-DAD, outlining benzoic acid and rutin as major constituents in P. sempervivum and rutin and hesperidin in R. scutatus. Moreover, further biological effects were tested on key enzymes involved in diabetes mellitus, Alzheimer's disease and skin melanogenesis revealing an important tyrosinase inhibitory effect of Pseudosempervivum water extract. Moreover, both species possessed antimicrobial properties towards bacteria and fungi relevant to public health. Accordingly, we find that R. scutatus and P. sempervivum can be considered as novel functional foods because they are rich sources of biologically active compounds that provide health benefits. PMID:27364042

  7. Strigolactone analogs act as new anti-cancer agents in inhibition of breast cancer in xenograft model

    PubMed Central

    Mayzlish-Gati, Einav; Laufer, Dana; Grivas, Christopher F; Shaknof, Julia; Sananes, Amiram; Bier, Ariel; Ben-Harosh, Shani; Belausov, Eduard; Johnson, Michael D; Artuso, Emma; Levi, Oshrat; Genin, Ola; Prandi, Cristina; Khalaila, Isam; Pines, Mark; Yarden, Ronit I; Kapulnik, Yoram; Koltai, Hinanit

    2015-01-01

    Strigolactones (SLs) are a novel class of plant hormones. Previously, we found that analogs of SLs induce growth arrest and apoptosis in breast cancer cell lines. These compounds also inhibited the growth of breast cancer stem cell enriched-mammospheres with increased potency. Furthermore, strigolactone analogs inhibited growth and survival of colon, lung, prostate, melanoma, osteosarcoma and leukemia cancer cell lines. To further examine the anti-cancer activity of SLs in vivo, we have examined their effects on growth and viability of MDA-MB-231 tumor xenografts model either alone or in combination with paclitaxel. We show that strigolactone act as new anti-cancer agents in inhibition of breast cancer in xenograft model. In addition we show that SLs affect the integrity of the microtubule network and therefore may inhibit the migratory phenotype of the highly invasive breast cancer cell lines that were examined. PMID:26192476

  8. Phenotypic Assays to Identify Agents That Induce Reactive Gliosis: A Counter-Screen to Prioritize Compounds for Preclinical Animal Studies

    PubMed Central

    Beckerman, Samuel R.; Jimenez, Joaquin E.; Shi, Yan; Al-Ali, Hassan; Bixby, John L.

    2015-01-01

    Abstract Astrocyte phenotypes change in a process called reactive gliosis after traumatic central nervous system (CNS) injury. Astrogliosis is characterized by expansion of the glial fibrillary acidic protein (GFAP) cytoskeleton, adoption of stellate morphologies, and differential expression of some extracellular matrix molecules. The astrocytic response immediately after injury is beneficial, but in the chronic injury phase, reactive astrocytes produce inhibitory factors (i.e., chondroitin sulfate proteoglycans [CSPGs]) that limit the regrowth of injured axons. There are no drugs that promote axon regeneration or functional recovery after CNS trauma in humans. To develop novel therapeutics for the injured CNS, we screened various libraries in a phenotypic assay to identify compounds that promote neurite outgrowth. However, the effects these compounds have on astrocytes are unknown. Specifically, we were interested in whether compounds could alter astrocytes in a manner that mimics the glial reaction to injury. To test this hypothesis, we developed cell-based phenotypic bioassays to measure changes in (1) GFAP morphology/localization and (2) CSPG expression/immunoreactivity from primary astrocyte cultures. These assays were optimized for six-point dose–response experiments in 96-well plates. The GFAP morphology assay is suitable for counter-screening with a Z-factor of 0.44±0.03 (mean±standard error of the mean; N=3 biological replicates). The CSPG assay is reproducible and informative, but does not satisfy common metrics for a “screenable” assay. As proof of principle, we tested a small set of hit compounds from our neurite outgrowth bioassay and identified one that can enhance axon growth without exacerbating the deleterious characteristics of reactive gliosis. PMID:26230074

  9. Reduced weight decontamination formulation utilizing a solid peracid compound for neutralization of chemical and biological warfare agents

    DOEpatents

    Tucker, Mark D.

    2011-09-20

    A reduced weight decontamination formulation that utilizes a solid peracid compound (sodium borate peracetate) and a cationic surfactant (dodecyltrimethylammonium chloride) that can be packaged with all water removed. This reduces the packaged weight of the decontamination formulation by .about.80% (as compared to the "all-liquid" DF-200 formulation) and significantly lowers the logistics burden on the warfighter. Water (freshwater or saltwater) is added to the new decontamination formulation at the time of use from a local source.

  10. Synthesis and Regioselective Reaction of Some Unsymmetrical Heterocyclic Chalcone Derivatives and Spiro Heterocyclic Compounds as Antibacterial Agents.

    PubMed

    El-Hashash, Maher A; Rizk, Sameh A; Atta-Allah, Saad R

    2015-12-10

    A number of novel heterocyclic chalcone derivatives can be synthesized by thermal and microwave tools. Treatment of 4-(4-Acetylamino- and/or 4-bromo-phenyl)-4-oxobut-2-enoic acids with hydrogen peroxide in alkaline medium were afforded oxirane derivatives 2. Reaction of the epoxide 2 with 2-amino-5-aryl-1,3,4-thiadiazole derivatives yielded chalcone of imidazo[2,1-b]thiadiazole derivative 4 via two thermal routes. In one pot reaction of 4-bromoacetophenone, diethyloxalate, and 2-amino-5-aryl-1,3,4-thiadiazole derivatives in MW irradiation (W 250 and T 150 °C) under eco-friendly conditions afforded an unsuitable yield of the desired chalcone 4d. The chalcone derivatives 4 were used as a key starting material to synthesize some new spiroheterocyclic compounds via Michael and aza-Michael adducts. The chalcone 4f was similar to the aryl-oxo-vinylamide derivatives for the inhibition of tyrosine kinase and cancer cell growth. The electron-withdrawing substituents, such as halogens, and 2-amino-1,3,4-thiadiazole moeity decreasing the electron density, thereby decreasing the energy of HOMO, and the presence of imidazothiadiazole moiety should improve the antibacterial activity. Thus, the newly synthesized compounds were evaluated for their anti-bacterial activity against (ATCC 25923), (ATCC 10987), (ATCC 274,) and (SM514). The structure of the newly synthesized compounds was confirmed by elemental analysis and spectroscopic data.

  11. Synthesis and Regioselective Reaction of Some Unsymmetrical Heterocyclic Chalcone Derivatives and Spiro Heterocyclic Compounds as Antibacterial Agents.

    PubMed

    El-Hashash, Maher A; Rizk, Sameh A; Atta-Allah, Saad R

    2015-01-01

    A number of novel heterocyclic chalcone derivatives can be synthesized by thermal and microwave tools. Treatment of 4-(4-Acetylamino- and/or 4-bromo-phenyl)-4-oxobut-2-enoic acids with hydrogen peroxide in alkaline medium were afforded oxirane derivatives 2. Reaction of the epoxide 2 with 2-amino-5-aryl-1,3,4-thiadiazole derivatives yielded chalcone of imidazo[2,1-b]thiadiazole derivative 4 via two thermal routes. In one pot reaction of 4-bromoacetophenone, diethyloxalate, and 2-amino-5-aryl-1,3,4-thiadiazole derivatives in MW irradiation (W 250 and T 150 °C) under eco-friendly conditions afforded an unsuitable yield of the desired chalcone 4d. The chalcone derivatives 4 were used as a key starting material to synthesize some new spiroheterocyclic compounds via Michael and aza-Michael adducts. The chalcone 4f was similar to the aryl-oxo-vinylamide derivatives for the inhibition of tyrosine kinase and cancer cell growth. The electron-withdrawing substituents, such as halogens, and 2-amino-1,3,4-thiadiazole moeity decreasing the electron density, thereby decreasing the energy of HOMO, and the presence of imidazothiadiazole moiety should improve the antibacterial activity. Thus, the newly synthesized compounds were evaluated for their anti-bacterial activity against (ATCC 25923), (ATCC 10987), (ATCC 274,) and (SM514). The structure of the newly synthesized compounds was confirmed by elemental analysis and spectroscopic data. PMID:26690393

  12. Tutoring and Multi-Agent Systems: Modeling from Experiences

    ERIC Educational Resources Information Center

    Bennane, Abdellah

    2010-01-01

    Tutoring systems become complex and are offering varieties of pedagogical software as course modules, exercises, simulators, systems online or offline, for single user or multi-user. This complexity motivates new forms and approaches to the design and the modelling. Studies and research in this field introduce emergent concepts that allow the…

  13. Disaster as an Agent of Change for New Educational Models

    ERIC Educational Resources Information Center

    Bjorn-Andersen, Niels

    2011-01-01

    This "Postcard" reports how the earthquake on Tuesday, 22 February 2011 in Christchurch, New Zealand, forced a visiting professor to transform his educational model in one week. It was the first week of the academic year 2011 for the University of Canterbury--and the author's first week in New Zealand. As a Visiting Erskine Fellow at the…

  14. Agent-Based Modeling of Cancer Stem Cell Driven Solid Tumor Growth.

    PubMed

    Poleszczuk, Jan; Macklin, Paul; Enderling, Heiko

    2016-01-01

    Computational modeling of tumor growth has become an invaluable tool to simulate complex cell-cell interactions and emerging population-level dynamics. Agent-based models are commonly used to describe the behavior and interaction of individual cells in different environments. Behavioral rules can be informed and calibrated by in vitro assays, and emerging population-level dynamics may be validated with both in vitro and in vivo experiments. Here, we describe the design and implementation of a lattice-based agent-based model of cancer stem cell driven tumor growth. PMID:27044046

  15. A Novel Application of Agent-based Modeling: Projecting Water Access and Availability Using a Coupled Hydrologic Agent-based Model in the Nzoia Basin, Kenya

    NASA Astrophysics Data System (ADS)

    Le, A.; Pricope, N. G.

    2015-12-01

    Projections indicate that increasing population density, food production, and urbanization in conjunction with changing climate conditions will place stress on water resource availability. As a result, a holistic understanding of current and future water resource distribution is necessary for creating strategies to identify the most sustainable means of accessing this resource. Currently, most water resource management strategies rely on the application of global climate predictions to physically based hydrologic models to understand potential changes in water availability. However, the need to focus on understanding community-level social behaviors that determine individual water usage is becoming increasingly evident, as predictions derived only from hydrologic models cannot accurately represent the coevolution of basin hydrology and human water and land usage. Models that are better equipped to represent the complexity and heterogeneity of human systems and satellite-derived products in place of or in conjunction with historic data significantly improve preexisting hydrologic model accuracy and application outcomes. We used a novel agent-based sociotechnical model that combines the Soil and Water Assessment Tool (SWAT) and Agent Analyst and applied it in the Nzoia Basin, an area in western Kenya that is becoming rapidly urbanized and industrialized. Informed by a combination of satellite-derived products and over 150 household surveys, the combined sociotechnical model provided unique insight into how populations self-organize and make decisions based on water availability. In addition, the model depicted how population organization and current management alter water availability currently and in the future.

  16. Modeling emissions of volatile organic compounds from silage

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Photochemical smog is a major air pollution problem and a significant cause of premature death in the U.S. Smog forms in the presence of volatile organic compounds (VOCs), which are emitted primarily from industry and motor vehicles in the U.S. However, dairy farms may be an important source in so...

  17. MICROBIAL VOLATILE ORGANIC COMPOUND EMISSION RATES AND EXPOSURE MODEL

    EPA Science Inventory

    This paper presents the results from a study that examined microbial volatile organic compound (MVOC) emissions from six fungi and one bacterial species (Streptomyces spp.) commonly found in indoor environments. Data are presented on peak emission rates from inoculated agar plate...

  18. Change-Agent-for-Equity (CAFE) Model: A Framework for School Counselor Identity

    ERIC Educational Resources Information Center

    Mason, Erin C. M.; Ockerman, Melissa S.; Chen-Hayes, Stuart F.

    2013-01-01

    Significant recent influences in the profession have provided clear direction about what school counseling programs should look like but have not explicitly defined the professional identity necessary to enact these programs. A Change-Agent-for-Equity (CAFE) Model draws from the American School Counselor Association National Model (2003, 2005,…

  19. Discrete K-valued Logic for Multi-parametrical Modeling of a Robotic Agent

    NASA Astrophysics Data System (ADS)

    Bykovsky, A. Yu.

    K-valued Allen-Givone algebra is potentially a good tool for multi-parametric modeling of robotic and multi-agent systems, because a multiple-valued truth table can be directly applied for the accumulation of expert knowledge and the reconstruction of switching functions. The computational cost for their minimization will limit the real information capacity of such a model.

  20. A Model of Rapid Radicalization Behavior Using Agent-Based Modeling and Quorum Sensing

    NASA Technical Reports Server (NTRS)

    Schwartz, Noah; Drucker, Nick; Campbell, Kenyth

    2012-01-01

    Understanding the dynamics of radicalization, especially rapid radicalization, has become increasingly important to US policy in the past several years. Traditionally, radicalization is considered a slow process, but recent social and political events demonstrate that the process can occur quickly. Examining this rapid process, in real time, is impossible. However, recreating an event using modeling and simulation (M&S) allows researchers to study some of the complex dynamics associated with rapid radicalization. We propose to adapt the biological mechanism of quorum sensing as a tool to explore, or possibly explain, rapid radicalization. Due to the complex nature of quorum sensing, M&S allows us to examine events that we could not otherwise examine in real time. For this study, we employ Agent Based Modeling (ABM), an M&S paradigm suited to modeling group behavior. The result of this study was the successful creation of rapid radicalization using quorum sensing. The Battle of Mogadishu was the inspiration for this model and provided the testing conditions used to explore quorum sensing and the ideas behind rapid radicalization. The final product has wider applicability however, using quorum sensing as a possible tool for examining other catalytic rapid radicalization events.

  1. Experiments and Modeling of High Altitude Chemical Agent Release

    SciTech Connect

    Nakafuji, G.; Greenman, R.; Theofanous, T.

    2002-07-08

    Using ASCA data, we find, contrary to other researchers using ROSAT data, that the X-ray spectra of the VY Scl stars TT Ari and KR Aur are poorly fit by an absorbed blackbody model but are well fit by an absorbed thermal plasma model. The different conclusions about the nature of the X-ray spectrum of KR Aur may be due to differences in the accretion rate, since this Star was in a high optical state during the ROSAT observation, but in an intermediate optical state during the ASCA observation. TT Ari, on the other hand, was in a high optical state during both observations, so directly contradicts the hypothesis that the X-ray spectra of VY Sol stars in their high optical states are blackbodies. Instead, based on theoretical expectations and the ASCA, Chandra, and XMM spectra of other nonmagnetic cataclysmic variables, we believe that the X-ray spectra of VY Sol stars in their low and high optical states are due to hot thermal plasma in the boundary layer between the accretion disk and the surface of the white dwarf, and appeal to the acquisition of Chandra and XMM grating spectra to test this prediction.

  2. Modeling Interdependencies between power and economic sectors using the N-ABLE agent-based model.

    SciTech Connect

    Ehlen, Mark Andrew; Scholand, Andrew Joseph

    2005-01-01

    The nation's electric power sector is highly interdependent with the economic sectors it serves; electric power needs are driven by economic activity while the economy itself depends on reliable and sustainable electric power. To advance higher level understandings of the vulnerabilities that result from these interdependencies and to identify the loss prevention and loss mitigation policies that best serve the nation, the National Infrastructure Simulation and Analysis Center is developing and using N-ABLE{trademark}, an agent-based microeconomic framework and simulation tool that models these interdependencies at the level of collections of individual economic firms. Current projects that capture components of these electric power and economic sector interdependencies illustrate some of the public policy issues that should be addressed for combined power sector reliability and national economic security.

  3. Reserve osmosis removal of organic compounds. 2. Opportunity poisons and nerve agent hydrolysates. Technical report, June 1990-December 1994

    SciTech Connect

    Burrows, W.D.; Sincero, A.P.; Schmidt, M.O.

    1995-03-01

    Reverse osmosis (RO) rejection of acetic acid, fluoro-, chloro- and bromoacetic acids and hydrazine was investigated in a pilot scale (3 gpm) test unit; RO rejection of methylphosphonic acid and ethyl,-isopropyl and pinacolyl methylphosphonic acids (nerve agent hydrolysates) was investigated in a bench scale (6 L/hr) test unit. Rejection of acetic acid derivatives was found to be pH and pKa dependent; molecular weight was not a factor for total acids, but rejection was inversely related to molecular weight for free (undissociated) acids. Rejection of all methylphosphonates exceeded 99 percent at pH 3 to 10 and was not pH dependent. Rejection of hydrazine sulfate (a surrogate for UDMH) was no better than 90 percent at pH 7.

  4. Reverse osmosis removal of organic compounds II. Opportunity poisons and nerve agent hydrolysates. Technical report, June 1990-December 1994

    SciTech Connect

    Burrows, W.D.; Sincero, A.P.; Schmidt, M.O.

    1995-03-01

    Reverse osmosis (RO) rejection of acetic acid, fluoro-, chloro- and bromoacetic acids and hydrazine was investigated in a pilot scale (3 gpm) test unit; RO rejection of methylphosphonic acid and ethyl, isopropyl and pinacolyl methylphosphonic acids (nerve agent hydrolysates) was investigated in a bench scale (6 L/hr) test unit. Rejection of acetic acid derivatives was found to be pH and pKa dependent; molecular weight was not a factor for total acids, but rejection was inversely related to molecular weight for free (undissociated) acids. Rejection of all methylphosphonates exceeded 99 percent at pH 3 to 10 and was not pH dependent. Rejection of hydrazine sulfate (a surrogate for UDMH) was no better than 90 percent at pH 7.

  5. Modeling the transport of cryoprotective agents in articular cartilage for cryopreservation

    NASA Astrophysics Data System (ADS)

    Torqabeh, Alireza Abazari

    Loading vitrifiable concentrations of cryoprotective agents is an important step for cryopreservation of biological tissues by vitrification for research and transplantation purposes. This may be done by immersing the tissue in a cryoprotective agent (CPA) solution, and increasing the concentration, continuously or in multiple steps, and simultaneously decreasing the temperature to decrease the toxicity effects of the cryoprotective agent on the tissue cellular system. During cryoprotective agent loading, osmotic water movement from the tissue to the surrounding solution, and the resultant tissue shrinkage and stress-strain in the tissue matrix as well as on the cellular system can significantly alter the outcome of the cryopreservation protocol. In this thesis, a biomechanical model for articular cartilage is developed to account for the transport of the cryoprotective agent, the nonideal-nondilute properties of the vitrifiable solutions, the osmotic water movement and the resultant tissue shrinkage and stress-strain in the tissue matrix, and the osmotic volume change of the chondrocytes, during cryoprotective agent loading in the cartilage matrix. Four essential transport parameters needed for the model were specified, the values of which were obtained uniquely by fitting the model to experimental data from porcine articular cartilage. Then, it was shown that using real nonuniform initial distributions of water and fixed charges in cartilage, measured separately in this thesis using MRI, in the model can significantly affect the model predictions. The model predictions for dimethyl sulfoxide diffusion in porcine articular cartilage were verified by comparing to spatially and temporally resolved measurements of dimethyl sulfoxide concentration in porcine articular cartilage using a spectral MRI technique, developed for this purpose and novel to the field of cryobiology. It was demonstrated in this thesis that the developed mathematical model provides a novel tool

  6. Agent-based modeling of lane discipline in heterogeneous traffic

    NASA Astrophysics Data System (ADS)

    Dailisan, Damian N.; Lim, May T.

    2016-09-01

    Designating lanes for different vehicle types is ideal road safety-wise. Practical considerations, however, require road sharing. Using a modified Nagel-Schreckenberg cellular automata model for two vehicle types (cars and motorcycles), we analyzed the interplay of lane discipline, lane changing, and vehicle density. In the absence of lane changing, the transition between free flow and congested states occurs at a higher vehicle (road occupation) density when the ratio of cars to motorcycles is increased. When lane changing is allowed, the smaller motorcycles tend to fill in unused spaces, until the point when the wider cars effectively block their way at high vehicle densities. When the condition of lane discipline is not imposed, i.e. staying wholly within lane boundaries is not required, further improvement in throughput becomes possible at the cost of required driver attentiveness.

  7. Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment.

    PubMed

    Minovski, Nikola; Perdih, Andrej; Solmajer, Tom

    2012-05-01

    The virtual combinatorial chemistry approach as a methodology for generating chemical libraries of structurally-similar analogs in a virtual environment was employed for building a general mixed virtual combinatorial library with a total of 53.871 6-FQ structural analogs, introducing the real synthetic pathways of three well known 6-FQ inhibitors. The druggability properties of the generated combinatorial 6-FQs were assessed using an in-house developed drug-likeness filter integrating the Lipinski/Veber rule-sets. The compounds recognized as drug-like were used as an external set for prediction of the biological activity values using a neural-networks (NN) model based on an experimentally-determined set of active 6-FQs. Furthermore, a subset of compounds was extracted from the pool of drug-like 6-FQs, with predicted biological activity, and subsequently used in virtual screening (VS) campaign combining pharmacophore modeling and molecular docking studies. This complex scheme, a powerful combination of chemometric and molecular modeling approaches provided novel QSAR guidelines that could aid in the further lead development of 6-FQs agents.

  8. Application of the AHP method in modeling the trust and reputation of software agents

    NASA Astrophysics Data System (ADS)

    Zytniewski, Mariusz; Klementa, Marek; Skorupka, Dariusz; Stanek, Stanislaw; Duchaczek, Artur

    2016-06-01

    Given the unique characteristics of cyberspace and, in particular, the number of inherent security threats, communication between software agents becomes a highly complex issue and a major challenge that, on the one hand, needs to be continuously monitored and, on the other, awaits new solutions addressing its vulnerabilities. An approach that has recently come into view mimics mechanisms typical of social systems and is based on trust and reputation that assist agents in deciding which other agents to interact with. The paper offers an enhancement to existing trust and reputation models, involving the application of the AHP method that is widely used for decision support in social systems, notably for risks analysis. To this end, it is proposed to expand the underlying conceptual basis by including such notions as self-trust and social trust, and to apply these to software agents. The discussion is concluded with an account of an experiment aimed at testing the effectiveness of the proposed solution.

  9. g-BDI: A Graded Intensional Agent Model for Practical Reasoning

    NASA Astrophysics Data System (ADS)

    Casali, Ana; Godo, Lluís; Sierra, Carles

    In intentional agents, actions are derived from the mental attitudes and their relationships. In particular, preferences (positive desires) and restrictions (negative desires) are important proactive attitudes which guide agents to intentions and eventually to actions. In this paper we overview recent developments about a multi-context based agent architecture g-BDI to represent and reasoning about gradual notions of desires and intentions, including sound and complete logical formalizations. We also show that the framework is expressive enough to describe how desires, together with other information, can lead agents to intentions and finally to actions. As a case-study, we will also describe the design and implementation of recommender system on tourism as well as the results of some experiments concerning the flexibility and performance of the g-BDI model.

  10. Evolution of a predictive internal model in an embodied and situated agent.

    PubMed

    Gigliotta, Onofrio; Pezzulo, Giovanni; Nolfi, Stefano; Nolfi, Sefano

    2011-12-01

    We show how simulated robots evolved for the ability to display a context-dependent periodic behavior can spontaneously develop an internal model and rely on it to fulfill their task when sensory stimulation is temporarily unavailable. The analysis of some of the best evolved agents indicates that their internal model operates by anticipating sensory stimuli. More precisely, it anticipates functional properties of the next sensory state rather than the exact state that sensors will assume. The characteristics of the states that are anticipated and of the sensorimotor rules that determine how the agents react to the experienced states, however, ensure that they produce very similar behaviour during normal and blind phases in which sensory stimulation is available or is self-generated by the agent, respectively. Agents' internal models also ensure an effective transition during the phases in which agents' internal dynamics is decoupled and re-coupled with the sensorimotor flow. Our results suggest that internal models might have arisen for behavioral reasons and successively exapted for other cognitive functions. Moreover, the obtained results suggest that self-generated internal states should not necessarily match in detail the corresponding sensory states and might rather encode more abstract and motor-oriented information.

  11. Partner choice promotes cooperation: the two faces of testing with agent-based models.

    PubMed

    Campennì, Marco; Schino, Gabriele

    2014-03-01

    Reciprocity is one of the most debated among the mechanisms that have been proposed to explain the evolution of cooperation. While a distinction can be made between two general processes that can underlie reciprocation (within-pair temporal relations between cooperative events, and partner choice based on benefits received), theoretical modelling has concentrated on the former, while the latter has been often neglected. We developed a set of agent-based models in which agents adopted a strategy of obligate cooperation and partner choice based on benefits received. Our models tested the ability of partner choice both to reproduce significant emergent features of cooperation in group living animals and to promote the evolution of cooperation. Populations formed by agents adopting a strategy of obligate cooperation and partner choice based on benefits received showed differentiated "social relationships" and a positive correlation between cooperation given and received, two common phenomena in animal cooperation. When selection across multiple generations was added to the model, agents adopting a strategy of partner choice based on benefits received outperformed selfish agents that did not cooperate. Our results suggest partner choice is a significant aspect of cooperation and provides a possible mechanism for its evolution.

  12. An agent-based hydroeconomic model to evaluate water policies in Jordan

    NASA Astrophysics Data System (ADS)

    Yoon, J.; Gorelick, S.

    2014-12-01

    Modern water systems can be characterized by a complex network of institutional and private actors that represent competing sectors and interests. Identifying solutions to enhance water security in such systems calls for analysis that can adequately account for this level of complexity and interaction. Our work focuses on the development of a hierarchical, multi-agent, hydroeconomic model that attempts to realistically represent complex interactions between hydrologic and multi-faceted human systems. The model is applied to Jordan, one of the most water-poor countries in the world. In recent years, the water crisis in Jordan has escalated due to an ongoing drought and influx of refugees from regional conflicts. We adopt a modular approach in which biophysical modules simulate natural and engineering phenomena, and human modules represent behavior at multiple scales of decision making. The human modules employ agent-based modeling, in which agents act as autonomous decision makers at the transboundary, state, organizational, and user levels. A systematic nomenclature and conceptual framework is used to characterize model agents and modules. Concepts from the Unified Modeling Language (UML) are adopted to promote clear conceptualization of model classes and process sequencing, establishing a foundation for full deployment of the integrated model in a scalable object-oriented programming environment. Although the framework is applied to the Jordanian water context, it is generalizable to other regional human-natural freshwater supply systems.

  13. Synthesis and biological evaluation of a novel class of curcumin analogs as anti-inflammatory agents for prevention and treatment of sepsis in mouse model

    PubMed Central

    Zhao, Chengguang; Zhang, Yali; Zou, Peng; Wang, Jian; He, Wenfei; Shi, Dengjian; Li, Huameng; Liang, Guang; Yang, Shulin

    2015-01-01

    A novel class of asymmetric mono-carbonyl analogs of curcumin (AMACs) were synthesized and screened for anti-inflammatory activity. These analogs are chemically stable as characterized by UV absorption spectra. In vitro, compounds 3f, 3m, 4b, and 4d markedly inhibited lipopolysaccharide (LPS)-induced expression of pro-inflammatory cytokines tumor necrosis factor-α and interleukin-6 in a dose-dependent manner, with IC50 values in low micromolar range. In vivo, compound 3f demonstrated potent preventive and therapeutic effects on LPS-induced sepsis in mouse model. Compound 3f downregulated the phosphorylation of extracellular signal-regulated kinase (ERK)1/2 MAPK and suppressed IκBα degradation, which suggests that the possible anti-inflammatory mechanism of compound 3f may be through downregulating nuclear factor kappa binding (NF-κB) and ERK pathways. Also, we solved the crystal structure of compound 3e to confirm the asymmetrical structure. The quantitative structure–activity relationship analysis reveals that the electron-withdrawing substituents on aromatic ring of lead structures could improve activity. These active AMACs represent a new class of anti-inflammatory agents with improved stability, bioavailability, and potency compared to curcumin. Our results suggest that 3f may be further developed as a potential agent for prevention and treatment of sepsis or other inflammation-related diseases. PMID:25834403

  14. An agent-based interaction model for Chinese personal income distribution

    NASA Astrophysics Data System (ADS)

    Zou, Yijiang; Deng, Weibing; Li, Wei; Cai, Xu

    2015-10-01

    The personal income distribution in China was studied by employing the data from China Household Income Projects (CHIP) between 1990 and 2002. It was observed that the low and middle income regions could be described by the log-normal law, while the large income region could be well fitted by the power law. To characterize these empirical findings, a stochastic interactive model with mean-field approach was discussed, and the analytic result shows that the wealth distribution is of the Pareto type. Then we explored the agent-based model on networks, in which the exchange of wealth among agents depends on their connectivity. Numerical results suggest that the wealth of agents would largely rely on their connectivity, and the Pareto index of the simulated wealth distributions is comparable to those of the empirical data. The Pareto behavior of the tails of the empirical wealth distributions is consistent with that of the 'mean-field' model, as well as numerical simulations.

  15. Maintenance service contract model for heavy equipment in mining industry using principal agent theory

    NASA Astrophysics Data System (ADS)

    Pakpahan, Eka K. A.; Iskandar, Bermawi P.

    2015-12-01

    Mining industry is characterized by a high operational revenue, and hence high availability of heavy equipment used in mining industry is a critical factor to ensure the revenue target. To maintain high avaliability of the heavy equipment, the equipment's owner hires an agent to perform maintenance action. Contract is then used to control the relationship between the two parties involved. The traditional contracts such as fixed price, cost plus or penalty based contract studied is unable to push agent's performance to exceed target, and this in turn would lead to a sub-optimal result (revenue). This research deals with designing maintenance contract compensation schemes. The scheme should induce agent to select the highest possible maintenance effort level, thereby pushing agent's performance and achieve maximum utility for both parties involved. Principal agent theory is used as a modeling approach due to its ability to simultaneously modeled owner and agent decision making process. Compensation schemes considered in this research includes fixed price, cost sharing and revenue sharing. The optimal decision is obtained using a numerical method. The results show that if both parties are risk neutral, then there are infinite combination of fixed price, cost sharing and revenue sharing produced the same optimal solution. The combination of fixed price and cost sharing contract results in the optimal solution when the agent is risk averse, while the optimal combination of fixed price and revenue sharing contract is obtained when agent is risk averse. When both parties are risk averse, the optimal compensation scheme is a combination of fixed price, cost sharing and revenue sharing.

  16. Extended duration local anesthetic agent in a rat paw model.

    PubMed

    Ickowicz, D E; Golovanevski, L; Domb, A J; Weiniger, C F

    2014-07-01

    Encapsulated local anesthetics extend postoperative analgesic effect following site-directed nerve injection; potentially reducing postoperative complications. Our study aim was to investigate efficacy of our improved extended duration formulation - 15% bupivacaine in poly(DL-lactic acid co castor oil) 3:7 synthesized by ring opening polymerization. In vitro, around 70% of bupivacaine was released from the p(DLLA-CO) 3:7 after 10 days. A single injection of the optimal formulation of 15% bupivacaine-polymer or plain (0.5%) bupivacaine (control), was injected via a 22G needle beside the sciatic nerve of Sprague-Dawley rats under anesthesia; followed (in some animals) by a 1cm longitudinal incision through the skin and fascia of the paw area. Behavioral tests for sensory and motor block assessment were done using Hargreave's hot plate score, von Frey filaments and rearing count. The 15% bupivacaine formulation significantly prolonged sensory block duration up to at least 48 h. Following surgery, motor block was observed for 48 h following administration of bupivacaine-polymer formulation and rearing was reduced (returning to baseline after 48 h). No significant differences in mechanical nociceptive response were observed. The optimized bupivacaine-polymer formulation prolonged duration of local anesthesia effect in our animal model up to at least 48 h. PMID:24726301

  17. Modeling of gene therapy for regenerative cells using intelligent agents.

    PubMed

    Adly, Aya Sedky; Aboutabl, Amal Elsayed; Ibrahim, M Shaarawy

    2011-01-01

    Gene therapy is an exciting field that has attracted much interest since the first submission of clinical trials. Preliminary results were very encouraging and prompted many investigators and researchers. However, the ability of stem cells to differentiate into specific cell types holds immense potential for therapeutic use in gene therapy. Realization of this potential depends on efficient and optimized protocols for genetic manipulation of stem cells. It is widely recognized that gain/loss of function approaches using gene therapy are essential for understanding specific genes functions, and such approaches would be particularly valuable in studies involving stem cells. A significant complexity is that the development stage of vectors and their variety are still not sufficient to be efficiently applied in stem cell therapy. The development of scalable computer systems constitutes one step toward understanding dynamics of its potential. Therefore, the primary goal of this work is to develop a computer model that will support investigations of virus' behavior and organization on regenerative tissues including genetically modified stem cells. Different simulation scenarios were implemented, and their results were encouraging compared to ex vivo experiments, where the error rate lies in the range of acceptable values in this domain of application.

  18. Comparing administered and market-based water allocation systems using an agent-based modeling approach

    NASA Astrophysics Data System (ADS)

    Zhao, J.; Cai, X.; Wang, Z.

    2009-12-01

    It also has been well recognized that market-based systems can have significant advantages over administered systems for water allocation. However there are not many successful water markets around the world yet and administered systems exist commonly in water allocation management practice. This paradox has been under discussion for decades and still calls for attention for both research and practice. This paper explores some insights for the paradox and tries to address why market systems have not been widely implemented for water allocation. Adopting the theory of agent-based system we develop a consistent analytical model to interpret both systems. First we derive some theorems based on the analytical model, with respect to the necessary conditions for economic efficiency of water allocation. Following that the agent-based model is used to illustrate the coherence and difference between administered and market-based systems. The two systems are compared from three aspects: 1) the driving forces acting on the system state, 2) system efficiency, and 3) equity. Regarding economic efficiency, penalty on the violation of water use permits (or rights) under an administered system can lead to system-wide economic efficiency, as well as being acceptable by some agents, which follows the theory of the so-call rational violation. Ideal equity will be realized if penalty equals incentive with an administered system and if transaction costs are zero with a market system. The performances of both agents and the over system are explained with an administered system and market system, respectively. The performances of agents are subject to different mechanisms of interactions between agents under the two systems. The system emergency (i.e., system benefit, equilibrium market price, etc), resulting from the performance at the agent level, reflects the different mechanism of the two systems, the “invisible hand” with the market system and administrative measures (penalty

  19. Monofunctional Platinum (PtII) Compounds - Shifting the Paradigm in Designing New Pt-based Anticancer Agents.

    PubMed

    Chong, Shu Xian; Au-Yeung, Steve Chik Fun; To, Kenneth Kin Wah

    2016-01-01

    Platinum (Pt)-based anticancer drugs, exemplified by cisplatin, are key components in combination chemotherapy. However, their effective use is hindered by toxicity and emergence of drug resistance. They bind to DNA and mainly form the Pt-GG diadduct, subsequently leading to apoptosis to mediate cell death. On the other hand, the Pt drug -proteins and -metabolites interactions, which involve the reaction between Pt and sulfur sites located in protein side chains and important bionucleophiles (e.g., glutathione), are responsible for the toxicity and drug resistance problem. Therefore, carefully designed coordinating ligands may provide the means of fine tuning the electronic environment around the core Pt atom and allow the resulting Pt compounds to bind with the DNA in a different manner. This may produce alternative cell death mechanisms in cancer cells, thereby circumventing Pt resistance. This article reviewed the recent development in monofunctional Pt complexes and their prospects in becoming a new generation of anticancer drugs.

  20. Advanced steady-state model for the fate of hydrophobic and volatile compounds in activated sludge

    SciTech Connect

    Lee, K.C.; Rittmann, B.E.; Shi, J.; McAvoy, D.

    1998-09-01

    A steady-state, advanced, general fate model developed to study the fate of organic compounds in primary and activated-sludge systems. This model considers adsorption, biodegradation from the dissolved and adsorbed phases, bubble volatilization, and surface volatilization as removal mechanisms. A series of modeling experiments was performed to identify the key trends of these removal mechanisms for compounds with a range of molecular properties. With typical municipal wastewater treatment conditions, the results from the modeling experiments show that co-metabolic and primary utilization mechanisms give very different trends in biodegradation for the compounds tested. For co-metabolism, the effluent concentration increases when the influent concentration increases, while the effluent concentration remains unchanged when primary utilization occurs. For a highly hydrophobic compound, the fraction of compound removed from adsorption onto primary sludge can be very important, and the direct biodegradation of compound sorbed to the activated sludge greatly increases its biodegradation and reduces its discharge with the waste activated sludge. Volatilization from the surface of the primary and secondary systems is important for compounds with moderate to high volatilities, especially when these compounds are not biodegradable. Finally, bubble volatilization can be a major removal mechanism for highly volatile compounds even when they are highly biodegradable.

  1. Misfit layer compounds and ferecrystals: Model systems for thermoelectric nanocomposites

    DOE PAGES

    Merrill, Devin R.; Moore, Daniel B.; Bauers, Sage R.; Falmbigl, Matthias; Johnson, David C.

    2015-04-22

    A basic summary of thermoelectric principles is presented in a historical context, following the evolution of the field from initial discovery to modern day high-zT materials. A specific focus is placed on nanocomposite materials as a means to solve the challenges presented by the contradictory material requirements necessary for efficient thermal energy harvest. Misfit layer compounds are highlighted as an example of a highly ordered anisotropic nanocomposite system. Their layered structure provides the opportunity to use multiple constituents for improved thermoelectric performance, through both enhanced phonon scattering at interfaces and through electronic interactions between the constituents. Recently, a class ofmore » metastable, turbostratically-disordered misfit layer compounds has been synthesized using a kinetically controlled approach with low reaction temperatures. The kinetically stabilized structures can be prepared with a variety of constituent ratios and layering schemes, providing an avenue to systematically understand structure-function relationships not possible in the thermodynamic compounds. We summarize the work that has been done to date on these materials. The observed turbostratic disorder has been shown to result in extremely low cross plane thermal conductivity and in plane thermal conductivities that are also very small, suggesting the structural motif could be attractive as thermoelectric materials if the power factor could be improved. The first 10 compounds in the [(PbSe)1+δ]m(TiSe₂)n family (m, n ≤ 3) are reported as a case study. As n increases, the magnitude of the Seebeck coefficient is significantly increased without a simultaneous decrease in the in-plane electrical conductivity, resulting in an improved thermoelectric power factor.« less

  2. Misfit layer compounds and ferecrystals: Model systems for thermoelectric nanocomposites

    SciTech Connect

    Merrill, Devin R.; Moore, Daniel B.; Bauers, Sage R.; Falmbigl, Matthias; Johnson, David C.

    2015-04-22

    A basic summary of thermoelectric principles is presented in a historical context, following the evolution of the field from initial discovery to modern day high-zT materials. A specific focus is placed on nanocomposite materials as a means to solve the challenges presented by the contradictory material requirements necessary for efficient thermal energy harvest. Misfit layer compounds are highlighted as an example of a highly ordered anisotropic nanocomposite system. Their layered structure provides the opportunity to use multiple constituents for improved thermoelectric performance, through both enhanced phonon scattering at interfaces and through electronic interactions between the constituents. Recently, a class of metastable, turbostratically-disordered misfit layer compounds has been synthesized using a kinetically controlled approach with low reaction temperatures. The kinetically stabilized structures can be prepared with a variety of constituent ratios and layering schemes, providing an avenue to systematically understand structure-function relationships not possible in the thermodynamic compounds. We summarize the work that has been done to date on these materials. The observed turbostratic disorder has been shown to result in extremely low cross plane thermal conductivity and in plane thermal conductivities that are also very small, suggesting the structural motif could be attractive as thermoelectric materials if the power factor could be improved. The first 10 compounds in the [(PbSe)1+δ]m(TiSe₂)n family (m, n ≤ 3) are reported as a case study. As n increases, the magnitude of the Seebeck coefficient is significantly increased without a simultaneous decrease in the in-plane electrical conductivity, resulting in an improved thermoelectric power factor.

  3. Integrating Agent Models of Subsistence Farming With Dynamic Models of Water Distribution

    NASA Astrophysics Data System (ADS)

    Bithell, M.; Brasington, J.

    2004-12-01

    Subsistence farming communities are dependent on the landscape to provide the resource base upon which their societies can be built. A key component of this is the role of climate, and the feedback between rainfall, crop growth and land clearance, and their coupling to the hydrological cycle. Temporal fluctuations in rainfall on timescales from annual through to decadal and longer, and the associated changes in in the spatial distribution of water availability mediated by the soil-type, slope and landcover determine the locations within the landscape that can support agriculture, and control sustainability of farming practices. We seek to make an integrated modelling system to represent land use change by coupling an agent based model of subsistence farming, and the associated exploitation of natural resources, to a realistic representation of the hydrology at the catchment scale, using TOPMODEL to map the spatial distribution of crop water stress for given time-series of rainfall. In this way we can, for example, investigate how demographic changes and associated removal of forest cover influence the possibilities for field locations within the catchment, through changes in ground water availability. The framework for this modelling exercise will be presented and preliminary results from this system will be discussed.

  4. Development of Mechanistic Reasoning and Multilevel Explanations of Ecology in Third Grade Using Agent-Based Models

    ERIC Educational Resources Information Center

    Dickes, Amanda Catherine; Sengupta, Pratim; Farris, Amy Voss; Satabdi, Basu

    2016-01-01

    In this paper, we present a third-grade ecology learning environment that integrates two forms of modeling--embodied modeling and agent-based modeling (ABMs)--through the generation of mathematical representations that are common to both forms of modeling. The term "agent" in the context of ABMs indicates individual computational objects…

  5. Genetic Algorithms for Agent-Based Infrastructure Interdependency Modeling and Analysis

    SciTech Connect

    May Permann

    2007-03-01

    Today’s society relies greatly upon an array of complex national and international infrastructure networks such as transportation, electric power, telecommunication, and financial networks. This paper describes initial research combining agent-based infrastructure modeling software and genetic algorithms (GAs) to help optimize infrastructure protection and restoration decisions. This research proposes to apply GAs to the problem of infrastructure modeling and analysis in order to determine the optimum assets to restore or protect from attack or other disaster. This research is just commencing and therefore the focus of this paper is the integration of a GA optimization method with a simulation through the simulation’s agents.

  6. A model of hematopoietic stem cell proliferation under the influence of a chemotherapeutic agent in combination with a hematopoietic inducing agent

    PubMed Central

    2014-01-01

    Background Hematopoiesis is a complex process that encompasses both pro-mitotic and anti-mitotic stimuli. Pharmacological agents used in chemotherapy have a prominent anti-mitotic effect. The approach of inhibiting cell proliferation is rational with respect to the rapidly dividing malignant cells. However, it poses a serious problem with respect to cell proliferation of cell types required for the ‘house-keeping’ operations of the human body. One such affected system is hematopoiesis. Chemotherapy induced anemia is an undesired side effect of chemotherapy that can lead to serious complications. Patients exhibiting anemia or leukopenia during chemotherapy are frequently administered a hematopoietic inducing agent that enhances hematopoiesis. Methods In previous work, we derived a mathematical model consisting of a set of delay differential equations that was dependent on the effect of a hematopoietic inducing agent. The aim of the current work was to formulate a mathematical model that captures both the effect of a chemotherapeutic agent in combination with a hematopoietic inducing agent. Steady state solutions and stability analysis of the system of equations is performed and numerical simulations of the stem cell population are provided. Results Numerical simulations confirm that our mathematical model captures the desired result which is that the use of hematopoietic agents in conjunction with chemotherapeutic agents can decrease the negative secondary effects often experienced by patients. Conclusions The proposed model indicates that the introduction of hematopoietic inducing agents have clinical potential to offset the deleterious effects of chemotherapy treatment. Furthermore, the proposed model is relevant in that it enhances the understanding of stem cell dynamics and provides insight on the stem cell kinetics. PMID:24438084

  7. Agent-based simulation of building evacuation using a grid graph-based model

    NASA Astrophysics Data System (ADS)

    Tan, L.; Lin, H.; Hu, M.; Che, W.

    2014-02-01

    Shifting from macroscope models to microscope models, the agent-based approach has been widely used to model crowd evacuation as more attentions are paid on individualized behaviour. Since indoor evacuation behaviour is closely related to spatial features of the building, effective representation of indoor space is essential for the simulation of building evacuation. The traditional cell-based representation has limitations in reflecting spatial structure and is not suitable for topology analysis. Aiming at incorporating powerful topology analysis functions of GIS to facilitate agent-based simulation of building evacuation, we used a grid graph-based model in this study to represent the indoor space. Such model allows us to establish an evacuation network at a micro level. Potential escape routes from each node thus could be analysed through GIS functions of network analysis considering both the spatial structure and route capacity. This would better support agent-based modelling of evacuees' behaviour including route choice and local movements. As a case study, we conducted a simulation of emergency evacuation from the second floor of an official building using Agent Analyst as the simulation platform. The results demonstrate the feasibility of the proposed method, as well as the potential of GIS in visualizing and analysing simulation results.

  8. A spatially-distributed computational model to quantify behaviour of contrast agents in MR perfusion imaging

    PubMed Central

    Cookson, A.N.; Lee, J.; Michler, C.; Chabiniok, R.; Hyde, E.; Nordsletten, D.; Smith, N.P.

    2014-01-01

    Contrast agent enhanced magnetic resonance (MR) perfusion imaging provides an early, non-invasive indication of defects in the coronary circulation. However, the large variation of contrast agent properties, physiological state and imaging protocols means that optimisation of image acquisition is difficult to achieve. This situation motivates the development of a computational framework that, in turn, enables the efficient mapping of this parameter space to provide valuable information for optimisation of perfusion imaging in the clinical context. For this purpose a single-compartment porous medium model of capillary blood flow is developed which is coupled with a scalar transport model, to characterise the behaviour of both blood-pool and freely-diffusive contrast agents characterised by their ability to diffuse through the capillary wall into the extra-cellular space. A parameter space study is performed on the nondimensionalised equations using a 2D model for both healthy and diseased myocardium, examining the sensitivity of system behaviour to Peclet number, Damköhler number (Da), diffusivity ratio and fluid porosity. Assuming a linear MR signal response model, sample concentration time series data are calculated, and the sensitivity of clinically-relevant properties of these signals to the model parameters is quantified. Both upslope and peak values display significant non-monotonic behaviour with regard to the Damköhler number, with these properties showing a high degree of sensitivity in the parameter range relevant to contrast agents currently in use. However, the results suggest that signal upslope is the more robust and discerning metric for perfusion quantification, in particular for correlating with perfusion defect size. Finally, the results were examined in the context of nonlinear signal response, flow quantification via Fermi deconvolution and perfusion reserve index, which demonstrated that there is no single best set of contrast agent parameters

  9. Multi-scale analysis of a household level agent-based model of landcover change.

    PubMed

    Evans, Tom P; Kelley, Hugh

    2004-08-01

    Scale issues have significant implications for the analysis of social and biophysical processes in complex systems. These same scale implications are likewise considerations for the design and application of models of landcover change. Scale issues have wide-ranging effects from the representativeness of data used to validate models to aggregation errors introduced in the model structure. This paper presents an analysis of how scale issues affect an agent-based model (ABM) of landcover change developed for a research area in the Midwest, USA. The research presented here explores how scale factors affect the design and application of agent-based landcover change models. The ABM is composed of a series of heterogeneous agents who make landuse decisions on a portfolio of cells in a raster-based programming environment. The model is calibrated using measures of fit derived from both spatial composition and spatial pattern metrics from multi-temporal landcover data interpreted from historical aerial photography. A model calibration process is used to find a best-fit set of parameter weights assigned to agents' preferences for different landuses (agriculture, pasture, timber production, and non-harvested forest). Previous research using this model has shown how a heterogeneous set of agents with differing preferences for a portfolio of landuses produces the best fit to landcover changes observed in the study area. The scale dependence of the model is explored by varying the resolution of the input data used to calibrate the model (observed landcover), ancillary datasets that affect land suitability (topography), and the resolution of the model landscape on which agents make decisions. To explore the impact of these scale relationships the model is run with input datasets constructed at the following spatial resolutions: 60, 90, 120, 150, 240, 300 and 480 m. The results show that the distribution of landuse-preference weights differs as a function of scale. In addition

  10. Compound prioritization methods increase rates of chemical probe discovery in model organisms

    PubMed Central

    Wallace, Iain M; Urbanus, Malene L; Luciani, Genna M; Burns, Andrew R; Han, Mitchell KL; Wang, Hao; Arora, Kriti; Heisler, Lawrence E; Proctor, Michael; St. Onge, Robert P; Roemer, Terry; Roy, Peter J; Cummins, Carolyn L; Bader, Gary D; Nislow, Corey; Giaever, Guri

    2011-01-01

    SUMMARY Pre-selection of compounds that are more likely to induce a phenotype can increase the efficiency and reduce the costs for model organism screening. To identify such molecules, we screened ~81,000 compounds in S. cerevisiae and identified ~7,500 that inhibit cell growth. Screening these growth-inhibitory molecules across a diverse panel of model organisms resulted in an increased phenotypic hit-rate. This data was used to build a model to predict compounds that inhibit yeast growth. Empirical and in silico application of the model enriched the discovery of bioactive compounds in diverse model organisms. To demonstrate the potential of these molecules as lead chemical probes we used chemogenomic profiling in yeast and identified specific inhibitors of lanosterol synthase and of stearoyl-CoA 9-desaturase. As community resources, the ~7,500 growth-inhibitory molecules has been made commercially available and the computational model and filter used are provided. PMID:22035796

  11. Compound prioritization methods increase rates of chemical probe discovery in model organisms.

    PubMed

    Wallace, Iain M; Urbanus, Malene L; Luciani, Genna M; Burns, Andrew R; Han, Mitchell K L; Wang, Hao; Arora, Kriti; Heisler, Lawrence E; Proctor, Michael; St Onge, Robert P; Roemer, Terry; Roy, Peter J; Cummins, Carolyn L; Bader, Gary D; Nislow, Corey; Giaever, Guri

    2011-10-28

    Preselection of compounds that are more likely to induce a phenotype can increase the efficiency and reduce the costs for model organism screening. To identify such molecules, we screened ~81,000 compounds in Saccharomyces cerevisiae and identified ~7500 that inhibit cell growth. Screening these growth-inhibitory molecules across a diverse panel of model organisms resulted in an increased phenotypic hit-rate. These data were used to build a model to predict compounds that inhibit yeast growth. Empirical and in silico application of the model enriched the discovery of bioactive compounds in diverse model organisms. To demonstrate the potential of these molecules as lead chemical probes, we used chemogenomic profiling in yeast and identified specific inhibitors of lanosterol synthase and of stearoyl-CoA 9-desaturase. As community resources, the ~7500 growth-inhibitory molecules have been made commercially available and the computational model and filter used are provided.

  12. An Agent-Based Modeling Approach for Determining Corn Stover Removal Rate and Transboundary Effects

    NASA Astrophysics Data System (ADS)

    Gan, Jianbang; Langeveld, J. W. A.; Smith, C. T.

    2014-02-01

    Bioenergy production involves different agents with potentially different objectives, and an agent's decision often has transboundary impacts on other agents along the bioenergy value chain. Understanding and estimating the transboundary impacts is essential to portraying the interactions among the different agents and in the search for the optimal configuration of the bioenergy value chain. We develop an agent-based model to mimic the decision making by feedstock producers and feedstock-to-biofuel conversion plant operators and propose multipliers (i.e., ratios of economic values accruing to different segments and associated agents in the value chain) for assessing the transboundary impacts. Our approach is generic and thus applicable to a variety of bioenergy production systems at different sites and geographic scales. We apply it to the case of producing ethanol using corn stover in Iowa, USA. The results from the case study indicate that stover removal rate is site specific and varies considerably with soil type, as well as other factors, such as stover price and harvesting cost. In addition, ethanol production using corn stover in the study region would have strong positive ripple effects, with the values of multipliers varying with greenhouse gas price and national energy security premium. The relatively high multiplier values suggest that a large portion of the value associated with corn stover ethanol production would accrue to the downstream end of the value chain instead of stover producers.

  13. Mechanisms of self-organization and finite size effects in a minimal agent based model

    NASA Astrophysics Data System (ADS)

    Alfi, V.; Cristelli, M.; Pietronero, L.; Zaccaria, A.

    2009-03-01

    We present a detailed analysis of the self-organization phenomenon in which the stylized facts originate from finite size effects with respect to the number of agents considered and disappear in the limit of an infinite population. By introducing the possibility that agents can enter or leave the market depending on the behavior of the price, it is possible to show that the system self-organizes in a regime with a finite number of agents which corresponds to the stylized facts. The mechanism for entering or leaving the market is based on the idea that a too stable market is unappealing for traders, while the presence of price movements attracts agents to enter and speculate on the market. We show that this mechanism is also compatible with the idea that agents are scared by a noisy and risky market at shorter timescales. We also show that the mechanism for self-organization is robust with respect to variations of the exit/entry rules and that the attempt to trigger the system to self-organize in a region without stylized facts leads to an unrealistic dynamics. We study the self-organization in a specific agent based model but we believe that the basic ideas should be of general validity.

  14. An agent-based modeling approach for determining corn stover removal rate and transboundary effects.

    PubMed

    Gan, Jianbang; Langeveld, J W A; Smith, C T

    2014-02-01

    Bioenergy production involves different agents with potentially different objectives, and an agent's decision often has transboundary impacts on other agents along the bioenergy value chain. Understanding and estimating the transboundary impacts is essential to portraying the interactions among the different agents and in the search for the optimal configuration of the bioenergy value chain. We develop an agent-based model to mimic the decision making by feedstock producers and feedstock-to-biofuel conversion plant operators and propose multipliers (i.e., ratios of economic values accruing to different segments and associated agents in the value chain) for assessing the transboundary impacts. Our approach is generic and thus applicable to a variety of bioenergy production systems at different sites and geographic scales. We apply it to the case of producing ethanol using corn stover in Iowa, USA. The results from the case study indicate that stover removal rate is site specific and varies considerably with soil type, as well as other factors, such as stover price and harvesting cost. In addition, ethanol production using corn stover in the study region would have strong positive ripple effects, with the values of multipliers varying with greenhouse gas price and national energy security premium. The relatively high multiplier values suggest that a large portion of the value associated with corn stover ethanol production would accrue to the downstream end of the value chain instead of stover producers.

  15. Statistical mechanics of competitive resource allocation using agent-based models

    NASA Astrophysics Data System (ADS)

    Chakraborti, Anirban; Challet, Damien; Chatterjee, Arnab; Marsili, Matteo; Zhang, Yi-Cheng; Chakrabarti, Bikas K.

    2015-01-01

    Demand outstrips available resources in most situations, which gives rise to competition, interaction and learning. In this article, we review a broad spectrum of multi-agent models of competition (El Farol Bar problem, Minority Game, Kolkata Paise Restaurant problem, Stable marriage problem, Parking space problem and others) and the methods used to understand them analytically. We emphasize the power of concepts and tools from statistical mechanics to understand and explain fully collective phenomena such as phase transitions and long memory, and the mapping between agent heterogeneity and physical disorder. As these methods can be applied to any large-scale model of competitive resource allocation made up of heterogeneous adaptive agent with non-linear interaction, they provide a prospective unifying paradigm for many scientific disciplines.

  16. Mesoscopic Effects in an Agent-Based Bargaining Model in Regular Lattices

    PubMed Central

    Poza, David J.; Santos, José I.; Galán, José M.; López-Paredes, Adolfo

    2011-01-01

    The effect of spatial structure has been proved very relevant in repeated games. In this work we propose an agent based model where a fixed finite population of tagged agents play iteratively the Nash demand game in a regular lattice. The model extends the multiagent bargaining model by Axtell, Epstein and Young [1] modifying the assumption of global interaction. Each agent is endowed with a memory and plays the best reply against the opponent's most frequent demand. We focus our analysis on the transient dynamics of the system, studying by computer simulation the set of states in which the system spends a considerable fraction of the time. The results show that all the possible persistent regimes in the global interaction model can also be observed in this spatial version. We also find that the mesoscopic properties of the interaction networks that the spatial distribution induces in the model have a significant impact on the diffusion of strategies, and can lead to new persistent regimes different from those found in previous research. In particular, community structure in the intratype interaction networks may cause that communities reach different persistent regimes as a consequence of the hindering diffusion effect of fluctuating agents at their borders. PMID:21408019

  17. Minimal agent based model for financial markets II. Statistical properties of the linear and multiplicative dynamics

    NASA Astrophysics Data System (ADS)

    Alfi, V.; Cristelli, M.; Pietronero, L.; Zaccaria, A.

    2009-02-01

    We present a detailed study of the statistical properties of the Agent Based Model introduced in paper I [Eur. Phys. J. B, DOI: 10.1140/epjb/e2009-00028-4] and of its generalization to the multiplicative dynamics. The aim of the model is to consider the minimal elements for the understanding of the origin of the stylized facts and their self-organization. The key elements are fundamentalist agents, chartist agents, herding dynamics and price behavior. The first two elements correspond to the competition between stability and instability tendencies in the market. The herding behavior governs the possibility of the agents to change strategy and it is a crucial element of this class of models. We consider a linear approximation for the price dynamics which permits a simple interpretation of the model dynamics and, for many properties, it is possible to derive analytical results. The generalized non linear dynamics results to be extremely more sensible to the parameter space and much more difficult to analyze and control. The main results for the nature and self-organization of the stylized facts are, however, very similar in the two cases. The main peculiarity of the non linear dynamics is an enhancement of the fluctuations and a more marked evidence of the stylized facts. We will also discuss some modifications of the model to introduce more realistic elements with respect to the real markets.

  18. Improving Trust and Reputation Modeling in E-Commerce Using Agent Lifetime and Transaction Count

    NASA Astrophysics Data System (ADS)

    Cormier, Catherine; Tran, Thomas T.

    Effective and reliable trust and reputation modeling systems are central to the success of decentralized e-commerce systems where autonomous agents are relied upon to conduct commercial transactions. However, the subjective and social-based qualities that are inherent to trust and reputation introduce many complexities into the development of a reliable model. Existing research has successfully demonstrated how trust systems can be decentralized and has illustrated the importance of sharing trust information, or rather, modeling reputation. Still, few models have provided a solution for developing an initial set of advisors from whom to solicit reputation rankings, or have taken into account all of the social criteria used to determine trustworthiness. To meet these objectives, we propose the use of two new parameters in trust and reputation modeling: agent lifetime and total transaction count. We describe a model that employs these parameters to calculate an agent’s seniority, then apply this information when selecting agents for soliciting and ranking reputation information. Experiments using this model are described. The results are then presented and discussed to evaluate the effect of using these parameters in reputation modeling. We also discuss the value of our particular model in contrast with related work and conclude with directions for future research.

  19. A compound produced by fruigivorous Tephritidae (Diptera) larvae promotes oviposition behavior by the biological control agent Diachasmimorpha longicaudata (Hymenoptera: Braconidae).

    PubMed

    Stuhl, Charles; Sivinski, John; Teal, Peter; Paranhos, Beatriz; Aluja, Martin

    2011-06-01

    Tephritid fruit fly parasitoids use fruit-derived chemical cues and the vibrations that result from larval movements to locate hosts sequestered inside fruit. However, compounds produced by the larvae themselves have not been previously described nor their significance to parasitoid foraging determined. We collected the volatiles from four species of tropical and subtropical Tephritidae: Anastrepha suspensa (Loew), Bactrocera dorsalis Hendel, Bactrocera cucurbitae Coquillett, and Ceratitis capitata (Wiedemann), representing two subfamilies (Dacinae and Trypetinae). Para-ethylacetophenone, an analog of a known tephritid parasitoid attractant, was a major constituent of all four, and was not associated with larvae of another acalypterate fly, Drosophila melanogaster Meigen, or with the calypterate Musca domestica L. It also was present in volatiles from whole, A. suspensa infested fruits of Eugenia uniflora (L.). Para-ethylacetophenone was not necessarily produced as a direct consequence of fruit consumption because it also was detected from larvae that developed in two artificial diets and in spent diets subsequent to larval development. Sensillae on both the antennae and ovipositor of the opiine braconid fruit fly parasitoid, Diachasmimorpha longicaudata (Ashmead) responded to the para-ethylacetophenone in larval volatiles and as a synthetic. Although a potential cue to foraging parasitoids, para-ethylacetophenone showed no long range (>1m) attractiveness to the adult female parasitoid, but did stimulate ovipositor-insertion and oviposition into both a natural (fruit) and an artificial (parafilm) substrate. Thus it may prove useful in colonizing and mass-rearing opine fruit fly parasitoids. PMID:22251652

  20. The S=1 Underscreened Anderson Lattice model for Uranium compounds

    NASA Astrophysics Data System (ADS)

    Thomas, C.; Simões, A. S. R.; Iglesias, J. R.; Lacroix, C.; Perkins, N. B.; Coqblin, B.

    2011-01-01

    Magnetic properties of uranium and neptunium compounds showing coexistence of the Kondo effect and ferromagnetic order are investigated within the degenerate Anderson Lattice Hamiltonian, describing a 5f2 electronic configuration with S = 1 spins. Through the Schrieffer-Wolff transformation, both an exchange Kondo interaction for the S = 1 f-spins and an effective f-band term are obtained, allowing to describe the coexistence of Kondo effect and ferromagnetic ordering and a weak delocalization of the 5f-electrons. We calculate the Kondo and Curie temperatures and we can account for the pressure dependence of the Curie temperature of UTe.

  1. Study of the attractor structure of an agent-based sociological model

    NASA Astrophysics Data System (ADS)

    Timpanaro, André M.; Prado, Carmen P. C.

    2011-03-01

    The Sznajd model is a sociophysics model that is based in the Potts model, and used for describing opinion propagation in a society. It employs an agent-based approach and interaction rules favouring pairs of agreeing agents. It has been successfully employed in modeling some properties and scale features of both proportional and majority elections (see for instance the works of A. T. Bernardes and R. N. Costa Filho), but its stationary states are always consensus states. In order to explain more complicated behaviours, we have modified the bounded confidence idea (introduced before in other opinion models, like the Deffuant model), with the introduction of prejudices and biases (we called this modification confidence rules), and have adapted it to the discrete Sznajd model. This generalized Sznajd model is able to reproduce almost all of the previous versions of the Sznajd model, by using appropriate choices of parameters. We solved the attractor structure of the resulting model in a mean-field approach and made Monte Carlo simulations in a Barabási-Albert network. These simulations show great similarities with the mean-field, for the tested cases of 3 and 4 opinions. The dynamical systems approach that we devised allows for a deeper understanding of the potential of the Sznajd model as an opinion propagation model and can be easily extended to other models, like the voter model. Our modification of the bounded confidence rule can also be readily applied to other opinion propagation models.

  2. A conceptual and computational model of moral decision making in human and artificial agents.

    PubMed

    Wallach, Wendell; Franklin, Stan; Allen, Colin

    2010-07-01

    Recently, there has been a resurgence of interest in general, comprehensive models of human cognition. Such models aim to explain higher-order cognitive faculties, such as deliberation and planning. Given a computational representation, the validity of these models can be tested in computer simulations such as software agents or embodied robots. The push to implement computational models of this kind has created the field of artificial general intelligence (AGI). Moral decision making is arguably one of the most challenging tasks for computational approaches to higher-order cognition. The need for increasingly autonomous artificial agents to factor moral considerations into their choices and actions has given rise to another new field of inquiry variously known as Machine Morality, Machine Ethics, Roboethics, or Friendly AI. In this study, we discuss how LIDA, an AGI model of human cognition, can be adapted to model both affective and rational features of moral decision making. Using the LIDA model, we will demonstrate how moral decisions can be made in many domains using the same mechanisms that enable general decision making. Comprehensive models of human cognition typically aim for compatibility with recent research in the cognitive and neural sciences. Global workspace theory, proposed by the neuropsychologist Bernard Baars (1988), is a highly regarded model of human cognition that is currently being computationally instantiated in several software implementations. LIDA (Franklin, Baars, Ramamurthy, & Ventura, 2005) is one such computational implementation. LIDA is both a set of computational tools and an underlying model of human cognition, which provides mechanisms that are capable of explaining how an agent's selection of its next action arises from bottom-up collection of sensory data and top-down processes for making sense of its current situation. We will describe how the LIDA model helps integrate emotions into the human decision-making process, and we

  3. Deep eutectic solvents as novel extraction media for phenolic compounds from model oil.

    PubMed

    Gu, Tongnian; Zhang, Mingliang; Tan, Ting; Chen, Jia; Li, Zhan; Zhang, Qinghua; Qiu, Hongdeng

    2014-10-11

    Deep eutectic solvents (DES) as a new kind of green solvent were used for the first time to excellently extract phenolic compounds from model oil. It was also proved that DES could be used to extract other polar compounds from non-polar or weakly-polar solvents by liquid-phase microextraction.

  4. Selecting a Response in Task Switching: Testing a Model of Compound Cue Retrieval

    ERIC Educational Resources Information Center

    Schneider, Darryl W.; Logan, Gordon D.

    2009-01-01

    How can a task-appropriate response be selected for an ambiguous target stimulus in task-switching situations? One answer is to use compound cue retrieval, whereby stimuli serve as joint retrieval cues to select a response from long-term memory. In the present study, the authors tested how well a model of compound cue retrieval could account for a…

  5. ESTIMATING TRANSPORT AND DEPOSITION OF A SEMI-VOLATILE COMPOUND WITH A REGIONAL PHOTOCHEMICAL MODEL

    EPA Science Inventory

    To simulate the fate of compounds that are considered semi-volatile and toxic, we have modified a model for regional particulate matter. Our changes introduce a semi-volatile compound into the atmosphere as gaseous emissions from an area source. Once emitted, the gas can transf...

  6. Deep eutectic solvents as novel extraction media for phenolic compounds from model oil.

    PubMed

    Gu, Tongnian; Zhang, Mingliang; Tan, Ting; Chen, Jia; Li, Zhan; Zhang, Qinghua; Qiu, Hongdeng

    2014-10-11

    Deep eutectic solvents (DES) as a new kind of green solvent were used for the first time to excellently extract phenolic compounds from model oil. It was also proved that DES could be used to extract other polar compounds from non-polar or weakly-polar solvents by liquid-phase microextraction. PMID:25144155

  7. Agent autonomy approach to probabilistic physics-of-failure modeling of complex dynamic systems with interacting failure mechanisms

    NASA Astrophysics Data System (ADS)

    Gromek, Katherine Emily

    A novel computational and inference framework of the physics-of-failure (PoF) reliability modeling for complex dynamic systems has been established in this research. The PoF-based reliability models are used to perform a real time simulation of system failure processes, so that the system level reliability modeling would constitute inferences from checking the status of component level reliability at any given time. The "agent autonomy" concept is applied as a solution method for the system-level probabilistic PoF-based (i.e. PPoF-based) modeling. This concept originated from artificial intelligence (AI) as a leading intelligent computational inference in modeling of multi agents systems (MAS). The concept of agent autonomy in the context of reliability modeling was first proposed by M. Azarkhail [1], where a fundamentally new idea of system representation by autonomous intelligent agents for the purpose of reliability modeling was introduced. Contribution of the current work lies in the further development of the agent anatomy concept, particularly the refined agent classification within the scope of the PoF-based system reliability modeling, new approaches to the learning and the autonomy properties of the intelligent agents, and modeling interacting failure mechanisms within the dynamic engineering system. The autonomous property of intelligent agents is defined as agent's ability to self-activate, deactivate or completely redefine their role in the analysis. This property of agents and the ability to model interacting failure mechanisms of the system elements makes the agent autonomy fundamentally different from all existing methods of probabilistic PoF-based reliability modeling. 1. Azarkhail, M., "Agent Autonomy Approach to Physics-Based Reliability Modeling of Structures and Mechanical Systems", PhD thesis, University of Maryland, College Park, 2007.

  8. Incorporating fault tolerance in distributed agent based systems by simulating bio-computing model of stress pathways

    NASA Astrophysics Data System (ADS)

    Bansal, Arvind K.

    2006-05-01

    Bio-computing model of 'Distributed Multiple Intelligent Agents Systems' (BDMIAS) models agents as genes, a cooperating group of agents as operons - commonly regulated groups of genes, and the complex task as a set of interacting pathways such that the pathways involve multiple cooperating operons. The agents (or groups of agents) interact with each other using message passing and pattern based bindings that may reconfigure agent's function temporarily. In this paper, a technique has been described for incorporating fault tolerance in BDMIAS. The scheme is based upon simulating BDMIAS, exploiting the modeling of biological stress pathways, integration of fault avoidance, and distributed fault recovery of the crashed agents. Stress pathways are latent pathways in biological system that gets triggered very quickly, regulate the complex biological system by temporarily regulating or inactivating the undesirable pathways, and are essential to avoid catastrophic failures. Pattern based interaction between messages and agents allow multiple agents to react concurrently in response to single condition change represented by a message broadcast. The fault avoidance exploits the integration of the intelligent processing rate control using message based loop feedback and temporary reconfiguration that alters the data flow between functional modules within an agent, and may alter. The fault recovery exploits the concept of semi passive shadow agents - one on the local machine and other on the remote machine, dynamic polling of machines, logically time stamped messages to avoid message losses, and distributed archiving of volatile part of agent state on distributed machines. Various algorithms have been described.

  9. Numerical Problems and Agent-Based Models for a Mass Transfer Course

    ERIC Educational Resources Information Center

    Murthi, Manohar; Shea, Lonnie D.; Snurr, Randall Q.

    2009-01-01

    Problems requiring numerical solutions of differential equations or the use of agent-based modeling are presented for use in a course on mass transfer. These problems were solved using the popular technical computing language MATLABTM. Students were introduced to MATLAB via a problem with an analytical solution. A more complex problem to which no…

  10. Formalizing the Role of Agent-Based Modeling in Causal Inference and Epidemiology

    PubMed Central

    Marshall, Brandon D. L.; Galea, Sandro

    2015-01-01

    Calls for the adoption of complex systems approaches, including agent-based modeling, in the field of epidemiology have largely centered on the potential for such methods to examine complex disease etiologies, which are characterized by feedback behavior, interference, threshold dynamics, and multiple interacting causal effects. However, considerable theoretical and practical issues impede the capacity of agent-based methods to examine and evaluate causal effects and thus illuminate new areas for intervention. We build on this work by describing how agent-based models can be used to simulate counterfactual outcomes in the presence of complexity. We show that these models are of particular utility when the hypothesized causal mechanisms exhibit a high degree of interdependence between multiple causal effects and when interference (i.e., one person's exposure affects the outcome of others) is present and of intrinsic scientific interest. Although not without challenges, agent-based modeling (and complex systems methods broadly) represent a promising novel approach to identify and evaluate complex causal effects, and they are thus well suited to complement other modern epidemiologic methods of etiologic inquiry. PMID:25480821

  11. Synthesis, molecular modeling and biological evaluation of dithiocarbamates as novel antitubulin agents.

    PubMed

    Qian, Yong; Ma, Gao-Yuan; Yang, Ying; Cheng, Kui; Zheng, Qing-Zhong; Mao, Wen-Jun; Shi, Lei; Zhao, Jing; Zhu, Hai-Liang

    2010-06-15

    A series of novel dithiocarbamate compounds with the chalcone scaffold have been designed and synthesized, and their biological activities were also evaluated as potential antiproliferation and antitubulin polymerization inhibitors. Compound 2n showed the most potent biological activity in vitro, which inhibited the growth of MCF-7 cells with IC(50) of 0.04+/-0.01 microM and the polymerization of tubulin with IC(50) of 6.8+/-0.6 microM. To understand the tubulin-inhibitor interaction and the selectivity of the most active compound towards tubulin, molecular modeling studies were performed to dock compound 2n into the colchicine binding site, which suggested probable inhibition mechanism. PMID:20493717

  12. Strategic directions for agent-based modeling: avoiding the YAAWN syndrome

    PubMed Central

    O’Sullivan, David; Evans, Tom; Manson, Steven; Metcalf, Sara; Ligmann-Zielinska, Arika; Bone, Chris

    2015-01-01

    In this short communication, we examine how agent-based modeling has become common in land change science and is increasingly used to develop case studies for particular times and places. There is a danger that the research community is missing a prime opportunity to learn broader lessons from the use of agent-based modeling (ABM), or at the very least not sharing these lessons more widely. How do we find an appropriate balance between empirically rich, realistic models and simpler theoretically grounded models? What are appropriate and effective approaches to model evaluation in light of uncertainties not only in model parameters but also in model structure? How can we best explore hybrid model structures that enable us to better understand the dynamics of the systems under study, recognizing that no single approach is best suited to this task? Under what circumstances – in terms of model complexity, model evaluation, and model structure – can ABMs be used most effectively to lead to new insight for stakeholders? We explore these questions in the hope of helping the growing community of land change scientists using models in their research to move from ‘yet another model’ to doing better science with models. PMID:27158257

  13. Energetics of hydrogen bonding in proteins: a model compound study.

    PubMed Central

    Habermann, S. M.; Murphy, K. P.

    1996-01-01

    Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-amide hydrogen bond is about twice that of the amide-hydroxyl. Additionally, the interaction of the hydroxyl group with water is seen most readily in its contributions to entropy and heat capacity changes. Surprisingly, the hydroxyl group shows weakly hydrophobic behavior in terms of these contributions. These results can be used to understand the effects of mutations on the stability of globular proteins. PMID:8819156

  14. Synthesis of model compounds for coal liquefaction research

    SciTech Connect

    Asaro, M.F.; Bottaro, J.C.; Hirschon, A.S.

    1991-05-01

    The objective of this project are to develop feasible synthetic routes to produce (1) 4(4{prime}-hydroxy-5{prime},6{prime},7{prime},8{prime}-tetrahydro-1{prime}-naphthylmethyl)-6-methyldibenzothiophene, and (2) a 1-hydroxynaphthalene-dibenzothiophene polymer. These compounds are thought to be representative of sulfur containing molecules in coal. The program is divided into three tasks, the first of which is a project work plan that we have already submitted. Tasks 2 and 3 are as follows: Synthesis of 4(4-hydroxy-5{prime},6{prime},7{prime},8{prime}-tetrahydro-1{prime}-naphthylmethyl)-6-methyldibenzothiophene and synthesis of 1-hydroxynaphthalene-dibenzothiophene polymer linked by methylene bonds. 14 refs.

  15. Behavioural breaks in the heterogeneous agent model: The impact of herding, overconfidence, and market sentiment

    NASA Astrophysics Data System (ADS)

    Kukacka, Jiri; Barunik, Jozef

    2013-12-01

    The main aim of this work is to incorporate selected findings from behavioural finance into a Heterogeneous Agent Model using the Brock and Hommes (1998) [34] framework. Behavioural patterns are injected into an asset pricing framework through the so-called ‘Break Point Date’, which allows us to examine their direct impact. In particular, we analyse the dynamics of the model around the behavioural break. Price behaviour of 30 Dow Jones Industrial Average constituents covering five particularly turbulent US stock market periods reveals interesting patterns in this aspect. To replicate it, we apply numerical analysis using the Heterogeneous Agent Model extended with the selected findings from behavioural finance: herding, overconfidence, and market sentiment. We show that these behavioural breaks can be well modelled via the Heterogeneous Agent Model framework and they extend the original model considerably. Various modifications lead to significantly different results and model with behavioural breaks is also able to partially replicate price behaviour found in the data during turbulent stock market periods.

  16. Modelling and measuring the irrational behaviour of agents in financial markets: Discovering the psychological soliton

    NASA Astrophysics Data System (ADS)

    Dhesi, Gurjeet; Ausloos, Marcel

    2016-07-01

    Following a Geometrical Brownian Motion extension into an Irrational Fractional Brownian Motion model, we re-examine agent behaviour reacting to time dependent news on the log-returns thereby modifying a financial market evolution. We specifically discuss the role of financial news or economic information positive or negative feedback of such irrational (or contrarian) agents upon the price evolution. We observe a kink-like effect reminiscent of soliton behaviour, suggesting how analysts' forecasts errors induce stock prices to adjust accordingly, thereby proposing a measure of the irrational force in a market.

  17. Agent-based modeling: a new approach for theory building in social psychology.

    PubMed

    Smith, Eliot R; Conrey, Frederica R

    2007-02-01

    Most social and psychological phenomena occur not as the result of isolated decisions by individuals but rather as the result of repeated interactions between multiple individuals over time. Yet the theory-building and modeling techniques most commonly used in social psychology are less than ideal for understanding such dynamic and interactive processes. This article describes an alternative approach to theory building, agent-based modeling (ABM), which involves simulation of large numbers of autonomous agents that interact with each other and with a simulated environment and the observation of emergent patterns from their interactions. The authors believe that the ABM approach is better able than prevailing approaches in the field, variable-based modeling (VBM) techniques such as causal modeling, to capture types of complex, dynamic, interactive processes so important in the social world. The article elaborates several important contrasts between ABM and VBM and offers specific recommendations for learning more and applying the ABM approach. PMID:18453457

  18. Mouse Models for Efficacy Testing of Agents against Radiation Carcinogenesis—A Literature Review

    PubMed Central

    Rivina, Leena; Schiestl, Robert

    2012-01-01

    As the number of cancer survivors treated with radiation as a part of their therapy regimen is constantly increasing, so is concern about radiation-induced cancers. This increases the need for therapeutic and mitigating agents against secondary neoplasias. Development and efficacy testing of these agents requires not only extensive in vitro assessment, but also a set of reliable animal models of radiation-induced carcinogenesis. The laboratory mouse (Mus musculus) remains one of the best animal model systems for cancer research due to its molecular and physiological similarities to man, small size, ease of breeding in captivity and a fully sequenced genome. This work reviews relevant M. musculus inbred and F1 hybrid animal models and methodologies of induction of radiation-induced leukemia, thymic lymphoma, breast, and lung cancer in these models. Where available, the associated molecular pathologies are also included. PMID:23271302

  19. Is the Person-Situation Debate Important for Agent-Based Modeling and Vice-Versa?

    PubMed Central

    Sznajd-Weron, Katarzyna; Szwabiński, Janusz; Weron, Rafał

    2014-01-01

    Background Agent-based models (ABM) are believed to be a very powerful tool in the social sciences, sometimes even treated as a substitute for social experiments. When building an ABM we have to define the agents and the rules governing the artificial society. Given the complexity and our limited understanding of the human nature, we face the problem of assuming that either personal traits, the situation or both have impact on the social behavior of agents. However, as the long-standing person-situation debate in psychology shows, there is no consensus as to the underlying psychological mechanism and the important question that arises is whether the modeling assumptions we make will have a substantial influence on the simulated behavior of the system as a whole or not. Methodology/Principal Findings Studying two variants of the same agent-based model of opinion formation, we show that the decision to choose either personal traits or the situation as the primary factor driving social interactions is of critical importance. Using Monte Carlo simulations (for Barabasi-Albert networks) and analytic calculations (for a complete graph) we provide evidence that assuming a person-specific response to social influence at the microscopic level generally leads to a completely different and less realistic aggregate or macroscopic behavior than an assumption of a situation-specific response; a result that has been reported by social psychologists for a range of experimental setups, but has been downplayed or ignored in the opinion dynamics literature. Significance This sensitivity to modeling assumptions has far reaching consequences also beyond opinion dynamics, since agent-based models are becoming a popular tool among economists and policy makers and are often used as substitutes of real social experiments. PMID:25369531

  20. [Emission model of volatile organic compounds from materials used indoors].

    PubMed

    Han, K

    1998-11-30

    Various materials, such as wall-paper, floor-wax, paint, multicolor wall-coat, air freshener and mothball were experimented in a simulated test chamber under constant selected temperature, humidity and air exchange rate. The relation between the total VOCs concentration and time was regressed by four emission models and the surface emission rate was calculated. The regressed results indicated the similarity among four emission models for the liquid materials with volatile-solvent such as paint and multicolor wall-coat. But for low volatile solid materials, such as wall-paper, floor-wax, mothball, the sink model and the empirical model were better than the dilution model and vapor pressure model. Only for air freshener, it was improper to the total VOCs concentration as a parameter.

  1. Controlled transdermal delivery of model drug compounds by MEMS microneedle array.

    PubMed

    Xie, Yu; Xu, Bai; Gao, Yunhua

    2005-06-01

    This article reports an in vitro study of microneedle-array-enhanced transdermal transport of model drug compounds dispersed in chitosan films. Each microneedle array has 400 out-of-plane, needle-shaped microstructures fabricated using micro-electro-mechanical systems (MEMS) technology to ensure adequate mechanical strength and high precision, and consistency. A nanometer coating on the microneedles ensured the biocompatibility that is important in the application of transdermal drug delivery. Model drugs selected to investigate skin permeation in vitro were calcein, a small molecule (molecular weight, 623 d) that has little skin penetration, and bovine serum albumin (BSA) (molecular weight, 66,000 d), a hydrophilic biological macromolecule. A Franz permeation cell was used to characterize the permeation rate of calcein and BSA through the rat skin. The transdermal transport behavior of BSA was investigated from solid films coated on the surface of microneedle arrays with various chitosan concentrations, film thicknesses, and BSA contents. The BSA permeation rate decreased with the increase of the chitosan concentration; the thicker the film, the slower the permeation rate. In addition, the permeation rate increased with the increase of BSA loading dose. A linear relationship existed between the permeation rate and the square root of the BSA loading dose. Results showed that the chitosan hydrophilic polymer film acts as a matrix that can regulate the BSA release rate. The controlled delivery of BSA can be achieved using the BSA-containing chitosan matrix film incorporated with the microneedle arrays. This will provide a possible way for the transdermal delivery of macromolecular therapeutic agents such as proteins and vaccines. PMID:17292077

  2. Evaluation of Galleria mellonella larvae as an in vivo model for assessing the relative toxicity of food preservative agents.

    PubMed

    Maguire, Ronan; Duggan, Orla; Kavanagh, Kevin

    2016-06-01

    Larvae of Galleria mellonella are widely used for evaluating the virulence of microbial pathogens and for measuring the efficacy of anti-microbial agents and produce results comparable to those that can be obtained using mammals. In this work, the suitability of using G. mellonella larvae to measure the relative toxicity of a variety of food preservatives was evaluated. The response of larvae to eight commonly used food preservatives (potassium nitrate, potassium nitrite, potassium sorbate, sodium benzoate, sodium nitrate, sodium chloride, sodium nitrite and sodium acetate) administered by feeding or by intra-haemocoel injection was measured. A significant correlation between the LD50 (R (2) = 0.8766, p = 0.0006) and LD80 (R (2) = 0.7629, p = 0.0046) values obtained due to oral or intra-haemocoel administration of compounds was established. The response of HEp-2 cells to the food preservatives was determined, and a significant correlation (R (2) = 0.7217, p = 0.0076) between the LD50 values of the compounds administered by feeding in larvae with the IC50 values of the compounds in HEp-2 cells was established. A strong correlation between the LD50 values of the eight food preservatives in G. mellonella larvae and rats (R (2) = 0.6506, p = 0.0156) was demonstrated. The results presented here indicate that G. mellonella larvae may be used as a model to evaluate the relative toxicity of food preservatives, and the results show a strong positive correlation to those obtained using established cell culture and mammalian models.

  3. Evaluation of Galleria mellonella larvae as an in vivo model for assessing the relative toxicity of food preservative agents.

    PubMed

    Maguire, Ronan; Duggan, Orla; Kavanagh, Kevin

    2016-06-01

    Larvae of Galleria mellonella are widely used for evaluating the virulence of microbial pathogens and for measuring the efficacy of anti-microbial agents and produce results comparable to those that can be obtained using mammals. In this work, the suitability of using G. mellonella larvae to measure the relative toxicity of a variety of food preservatives was evaluated. The response of larvae to eight commonly used food preservatives (potassium nitrate, potassium nitrite, potassium sorbate, sodium benzoate, sodium nitrate, sodium chloride, sodium nitrite and sodium acetate) administered by feeding or by intra-haemocoel injection was measured. A significant correlation between the LD50 (R (2) = 0.8766, p = 0.0006) and LD80 (R (2) = 0.7629, p = 0.0046) values obtained due to oral or intra-haemocoel administration of compounds was established. The response of HEp-2 cells to the food preservatives was determined, and a significant correlation (R (2) = 0.7217, p = 0.0076) between the LD50 values of the compounds administered by feeding in larvae with the IC50 values of the compounds in HEp-2 cells was established. A strong correlation between the LD50 values of the eight food preservatives in G. mellonella larvae and rats (R (2) = 0.6506, p = 0.0156) was demonstrated. The results presented here indicate that G. mellonella larvae may be used as a model to evaluate the relative toxicity of food preservatives, and the results show a strong positive correlation to those obtained using established cell culture and mammalian models. PMID:27122324

  4. MODELING VOLATILE ORGANIC COMPOUND PHARMACOKINETICS IN RAT PUPS

    EPA Science Inventory

    PBPK model predictions of internal dosimetry in young rats were compared to adult animals for benzene, chloroform (CHL), methylene chloride, methyl ethly ketone (MEK), perchloroethylene, and trichloroethylene.

  5. Dynamics of bloggers’ communities: Bipartite networks from empirical data and agent-based modeling

    NASA Astrophysics Data System (ADS)

    Mitrović, Marija; Tadić, Bosiljka

    2012-11-01

    We present an analysis of the empirical data and the agent-based modeling of the emotional behavior of users on the Web portals where the user interaction is mediated by posted comments, like Blogs and Diggs. We consider the dataset of discussion-driven popular Diggs, in which all comments are screened by machine-learning emotion detection in the text, to determine positive and negative valence (attractiveness and aversiveness) of each comment. By mapping the data onto a suitable bipartite network, we perform an analysis of the network topology and the related time-series of the emotional comments. The agent-based model is then introduced to simulate the dynamics and to capture the emergence of the emotional behaviors and communities. The agents are linked to posts on a bipartite network, whose structure evolves through their actions on the posts. The emotional states (arousal and valence) of each agent fluctuate in time, subject to the current contents of the posts to which the agent is exposed. By an agent’s action on a post its current emotions are transferred to the post. The model rules and the key parameters are inferred from the considered empirical data to ensure their realistic values and mutual consistency. The model assumes that the emotional arousal over posts drives the agent’s action. The simulations are preformed for the case of constant flux of agents and the results are analyzed in full analogy with the empirical data. The main conclusions are that the emotion-driven dynamics leads to long-range temporal correlations and emergent networks with community structure, that are comparable with the ones in the empirical system of popular posts. In view of pure emotion-driven agents actions, this type of comparisons provide a quantitative measure for the role of emotions in the dynamics on real blogs. Furthermore, the model reveals the underlying mechanisms which relate the post popularity with the emotion dynamics and the prevalence of negative

  6. Potential economic consequences of a cardioprotective agent for patients with myocardial infarction: modelling study

    PubMed Central

    Verhoef, Talitha I; Morris, Stephen; Mathur, Anthony; Singer, Mervyn

    2015-01-01

    Objective To investigate the cost-effectiveness of a hypothetical cardioprotective agent used to reduce infarct size in patients undergoing percutaneous coronary intervention (PCI) after anterior ST-elevation myocardial infarction. Methods Design: A cost-utility analysis using a Markov model. Setting: The National Health Service in the UK. Patients: Patients undergoing PCI after anterior ST-elevation myocardial infarction. Interventions: A cardioprotective agent given at the time of reperfusion compared to no cardioprotection. We assumed the cardioprotective agent (given at the time of reperfusion) would reduce the risk and severity of heart failure (HF) after PCI and the risk of mortality after PCI (with a relative risk ranging from 0.6 to 1). The costs of the cardioprotective agent were assumed to be in the range £1000–4000. Main outcome measures: The incremental costs per quality-adjusted life-year (QALY) gained, using 95% CIs from 1000 simulations. Results Incremental costs ranged from £933 to £3820 and incremental QALYs from 0.04 to 0.38. The incremental cost-effectiveness ratio (ICER) ranged from £3311 to £63 480 per QALY gained. The results were highly dependent on the costs of a cardioprotective agent, patient age, and the relative risk of HF after PCI. The ICER was below the willingness-to-pay threshold of £20 000 per QALY gained in 71% of the simulations. Conclusions A cardioprotective agent that can reduce the risk of HF and mortality after PCI has a high chance of being cost-effective. This chance depends on the price of the agent, the age of the patient and the relative risk of HF after PCI. PMID:26567251

  7. Exploring the cooperative regimes in an agent-based model: indirect reciprocity vs. selfish incentives

    NASA Astrophysics Data System (ADS)

    Fort, H.

    2003-08-01

    The self-organization in cooperative regimes in a simple mean-field version of a model based on “selfish” agents which play the Prisoner's Dilemma (PD) game is studied. The agents have no memory and use strategies not based on direct reciprocity nor “tags”. Two variables are assigned to each agent k at time t, measuring its capital C( k; t) and its probability of cooperation p( k; t). At each time step t a pair of agents interact by playing the PD game. These two agents update their probability of cooperation p( k; t) as follows: they compare the profits they made in this interaction δC( k; t) with an estimator ε( k; t) and, if δC( k; t)⩾ ε( k; t), agent i increases its p( k; t) while if δC( k; t)< ε( k; t) the agent decreases p( k; t). The 4!=24 different cases produced by permuting the four Prisoner's Dilemma canonical payoffs 3, 0, 1, and 5-corresponding, respectively, to R (reward), S (sucker's payoff), T (temptation to defect) and P (punishment)-are analyzed. It turns out that for all these 24 possibilities, after a transient, the system self-organizes into a stationary state with average equilibrium probability of cooperation p¯∞= constant>0 . Depending on the payoff matrix, there are different equilibrium states characterized by their average probability of cooperation and average equilibrium per capita income ( p¯∞, δC¯∞) .

  8. Building v/s Exploring Models: Comparing Learning of Evolutionary Processes through Agent-based Modeling

    NASA Astrophysics Data System (ADS)

    Wagh, Aditi

    Two strands of work motivate the three studies in this dissertation. Evolutionary change can be viewed as a computational complex system in which a small set of rules operating at the individual level result in different population level outcomes under different conditions. Extensive research has documented students' difficulties with learning about evolutionary change (Rosengren et al., 2012), particularly in terms of levels slippage (Wilensky & Resnick, 1999). Second, though building and using computational models is becoming increasingly common in K-12 science education, we know little about how these two modalities compare. This dissertation adopts agent-based modeling as a representational system to compare these modalities in the conceptual context of micro-evolutionary processes. Drawing on interviews, Study 1 examines middle-school students' productive ways of reasoning about micro-evolutionary processes to find that the specific framing of traits plays a key role in whether slippage explanations are cued. Study 2, which was conducted in 2 schools with about 150 students, forms the crux of the dissertation. It compares learning processes and outcomes when students build their own models or explore a pre-built model. Analysis of Camtasia videos of student pairs reveals that builders' and explorers' ways of accessing rules, and sense-making of observed trends are of a different character. Builders notice rules through available blocks-based primitives, often bypassing their enactment while explorers attend to rules primarily through the enactment. Moreover, builders' sense-making of observed trends is more rule-driven while explorers' is more enactment-driven. Pre and posttests reveal that builders manifest a greater facility with accessing rules, providing explanations manifesting targeted assembly. Explorers use rules to construct explanations manifesting non-targeted assembly. Interviews reveal varying degrees of shifts away from slippage in both

  9. Identifying developmental vascular disruptor compounds using a predictive signature and alternative toxicity models

    EPA Science Inventory

    Identifying Developmental Vascular Disruptor Compounds Using a Predictive Signature and Alternative Toxicity Models Presenting Author: Tamara Tal Affiliation: U.S. EPA/ORD/ISTD, RTP, NC, USA Chemically induced vascular toxicity during embryonic development can result in a wide...

  10. Indoor Residence Times of Semivolatile Organic Compounds: Model Estimation and Field Evaluation

    EPA Science Inventory

    Indoor residence times of semivolatile organic compounds (SVOCs) are a major and mostly unavailable input for residential exposure assessment. We calculated residence times for a suite of SVOCs using a fugacity model applied to residential environments. Residence times depend on...

  11. Porphyrin-quinone compounds as synthetic models of the reaction centre in photosynthesis

    NASA Astrophysics Data System (ADS)

    Borovkov, V. V.; Evstigneeva, Rima P.; Strekova, L. N.; Filippovich, E. I.

    1989-06-01

    Data on the synthesis, steric structure, and photochemical properties of porphyrin-quinone compounds as synthetic models of the reaction centre in photosynthesis are examined and described systematically. The bibliography includes 113 references.

  12. Towards Symbolic Model Checking for Multi-Agent Systems via OBDDs

    NASA Technical Reports Server (NTRS)

    Raimondi, Franco; Lomunscio, Alessio

    2004-01-01

    We present an algorithm for model checking temporal-epistemic properties of multi-agent systems, expressed in the formalism of interpreted systems. We first introduce a technique for the translation of interpreted systems into boolean formulae, and then present a model-checking algorithm based on this translation. The algorithm is based on OBDD's, as they offer a compact and efficient representation for boolean formulae.

  13. A Reference Agent Model for DCE MRI can be used to quantify the relative vascular permeability of two MRI contrast agents

    PubMed Central

    Cárdenas-Rodríguez, Julio; Howison, Christine M.; Matsunaga, Terry O.; Pagel, Mark D.

    2013-01-01

    Dynamic Contrast Enhancement (DCE) MRI has been used to measure the kinetic transport constant, Ktrans, which is used to assess tumor angiogenesis and the effects of anti-angiogenic therapies. Standard DCE MRI methods must measure the pharmacokinetics of a contrast agent in the blood stream, known as the Arterial Input Function (AIF), which is then used as a reference for the pharmacokinetics of the agent in tumor tissue. However, the AIF is difficult to measure in pre-clinical tumor models and in patients. Moreover the AIF is dependent on the Fahraeus effect that causes a highly variable hematocrit (Hct) in tumor microvasculature, leading to erroneous estimates of Ktrans. To overcome these problems, we have developed the Reference Agent Model (RAM) for DCE MRI analyses, which determines the ratio of Ktrans values of two contrast agents that are simultaneously co-injected and detected during a single DCE-MRI scan session. The RAM obviates the need to monitor the AIF because one contrast agent effectively serves as an internal reference in the tumor tissue for the other agent, and it also eliminates the systematic errors in the estimated Ktrans caused by assuming an erroneous Hct. Simulations demonstrated that the RAM can accurately and precisely estimate the relative Ktrans (RKtrans) of two agents. To experimentally evaluate the utility of RAM for analyzing DCE MRI results, we optimized a previously reported multiecho 19F MRI method to detect two perfluorocarbon contrast agents that were co-injected during a single in vivo study and selectively detected in the same tumor location. The results demonstrated that RAM determined RKtrans with excellent accuracy and precision. PMID:23583323

  14. Agent-based modeling of the immune system: NetLogo, a promising framework.

    PubMed

    Chiacchio, Ferdinando; Pennisi, Marzio; Russo, Giulia; Motta, Santo; Pappalardo, Francesco

    2014-01-01

    Several components that interact with each other to evolve a complex, and, in some cases, unexpected behavior, represents one of the main and fascinating features of the mammalian immune system. Agent-based modeling and cellular automata belong to a class of discrete mathematical approaches in which entities (agents) sense local information and undertake actions over time according to predefined rules. The strength of this approach is characterized by the appearance of a global behavior that emerges from interactions among agents. This behavior is unpredictable, as it does not follow linear rules. There are a lot of works that investigates the immune system with agent-based modeling and cellular automata. They have shown the ability to see clearly and intuitively into the nature of immunological processes. NetLogo is a multiagent programming language and modeling environment for simulating complex phenomena. It is designed for both research and education and is used across a wide range of disciplines and education levels. In this paper, we summarize NetLogo applications to immunology and, particularly, how this framework can help in the development and formulation of hypotheses that might drive further experimental investigations of disease mechanisms. PMID:24864263

  15. Agent-Based Modeling of the Immune System: NetLogo, a Promising Framework

    PubMed Central

    Chiacchio, Ferdinando; Russo, Giulia; Pappalardo, Francesco

    2014-01-01

    Several components that interact with each other to evolve a complex, and, in some cases, unexpected behavior, represents one of the main and fascinating features of the mammalian immune system. Agent-based modeling and cellular automata belong to a class of discrete mathematical approaches in which entities (agents) sense local information and undertake actions over time according to predefined rules. The strength of this approach is characterized by the appearance of a global behavior that emerges from interactions among agents. This behavior is unpredictable, as it does not follow linear rules. There are a lot of works that investigates the immune system with agent-based modeling and cellular automata. They have shown the ability to see clearly and intuitively into the nature of immunological processes. NetLogo is a multiagent programming language and modeling environment for simulating complex phenomena. It is designed for both research and education and is used across a wide range of disciplines and education levels. In this paper, we summarize NetLogo applications to immunology and, particularly, how this framework can help in the development and formulation of hypotheses that might drive further experimental investigations of disease mechanisms. PMID:24864263

  16. Agent-based modeling of the immune system: NetLogo, a promising framework.

    PubMed

    Chiacchio, Ferdinando; Pennisi, Marzio; Russo, Giulia; Motta, Santo; Pappalardo, Francesco

    2014-01-01

    Several components that interact with each other to evolve a complex, and, in some cases, unexpected behavior, represents one of the main and fascinating features of the mammalian immune system. Agent-based modeling and cellular automata belong to a class of discrete mathematical approaches in which entities (agents) sense local information and undertake actions over time according to predefined rules. The strength of this approach is characterized by the appearance of a global behavior that emerges from interactions among agents. This behavior is unpredictable, as it does not follow linear rules. There are a lot of works that investigates the immune system with agent-based modeling and cellular automata. They have shown the ability to see clearly and intuitively into the nature of immunological processes. NetLogo is a multiagent programming language and modeling environment for simulating complex phenomena. It is designed for both research and education and is used across a wide range of disciplines and education levels. In this paper, we summarize NetLogo applications to immunology and, particularly, how this framework can help in the development and formulation of hypotheses that might drive further experimental investigations of disease mechanisms.

  17. Re-Examining of Moffitt's Theory of Delinquency through Agent Based Modeling.

    PubMed

    Leaw, Jia Ning; Ang, Rebecca P; Huan, Vivien S; Chan, Wei Teng; Cheong, Siew Ann

    2015-01-01

    Moffitt's theory of delinquency suggests that at-risk youths can be divided into two groups, the adolescence- limited group and the life-course-persistent group, predetermined at a young age, and social interactions between these two groups become important during the adolescent years. We built an agent-based model based on the microscopic interactions Moffitt described: (i) a maturity gap that dictates (ii) the cost and reward of antisocial behavior, and (iii) agents imitating the antisocial behaviors of others more successful than themselves, to find indeed the two groups emerging in our simulations. Moreover, through an intervention simulation where we moved selected agents from one social network to another, we also found that the social network plays an important role in shaping the life course outcome. PMID:26062022

  18. Re-Examining of Moffitt’s Theory of Delinquency through Agent Based Modeling

    PubMed Central

    Leaw, Jia Ning; Ang, Rebecca P.; Huan, Vivien S.; Chan, Wei Teng; Cheong, Siew Ann

    2015-01-01

    Moffitt’s theory of delinquency suggests that at-risk youths can be divided into two groups, the adolescence- limited group and the life-course-persistent group, predetermined at a young age, and social interactions between these two groups become important during the adolescent years. We built an agent-based model based on the microscopic interactions Moffitt described: (i) a maturity gap that dictates (ii) the cost and reward of antisocial behavior, and (iii) agents imitating the antisocial behaviors of others more successful than themselves, to find indeed the two groups emerging in our simulations. Moreover, through an intervention simulation where we moved selected agents from one social network to another, we also found that the social network plays an important role in shaping the life course outcome. PMID:26062022

  19. A Cross-Cultural Multi-agent Model of Opportunism in Trade

    NASA Astrophysics Data System (ADS)

    Hofstede, Gert Jan; Jonker, Catholijn M.; Verwaart, Tim

    According to transaction cost economics, contracts are always incomplete and offer opportunities to defect. Some level of trust is a sine qua non for trade. If the seller is better informed about product quality than the buyer, the buyer has to rely on information the seller provides or has to check the information by testing the product or tracing the supply chain processes, thus incurring extra transaction cost. An opportunistic seller who assumes the buyer to trust, may deliver a lower quality product than agreed upon. In human decisions to deceive and to show trust or distrust, issues like mutual expectations, shame, self-esteem, personality, and reputation are involved. These factors depend in part on traders' cultural background. This paper proposes an agent model of deceit and trust and describes a multi-agent simulation where trading agents are differentiated according to Hofstede's dimensions of national culture. Simulations of USA and Dutch trading situations are compared.

  20. Adsorption of high salinity surfactant systems and sacrificial agents for EOR on model adsorbents

    SciTech Connect

    Volz, H.V.

    1988-05-01

    In chemical flooding processes for enhanced oil recovery, chemical adsorption is a major factor which may limit the applicability of these processes. Under typical high salinity conditions of West German oil reservoirs (100 to 200 kg/m/sup 3/ of total dissolved solids) adsorption experiments with single and multi-component surfactant systems and with and without the use of sacrificial agents on model adsorbents were carried out, adsorbents being calcium benetonite, illite, kaolinite, dickite, prochlorite, and quartz. It can be shown that polyethylene glycols of appropriate molecular weight, which were used as sacrificial agents, adsorb specifically on calcium bentonite or quartz, whereas on kaolnite they form an adsorbing complex together with the surfactant. Based on experimental results specific coverages of sacrificial agents and surfactants are calculated.

  1. Mobile agent and multilayer integrated distributed intrusion detection model for clustering ad hoc networks

    NASA Astrophysics Data System (ADS)

    Feng, Jianxin; Wang, Guangxing

    2004-04-01

    Ad hoc networks do not depend on any predefined infrastructure or centralized administration to operate. Their security characters require more complex security preventions. As the second line of defense, Intrusion detection is the necessary means of getting the high survivability. In this paper the security characters of ad hoc networks and the related contents of intrusion detection are discussed. Mobile Agent and Multi-layer Integrated Distributed Intrusion Detection Model (MAMIDIDM) and a heuristic global detection algorithm are proposed tentatively by combining the mobile agent technology with the multi-layer conception. This heuristic global detection algorithm combines the mobile agent detection engine with the multi-layer detection engines and analyzes the results obtained by the corresponding detection engines. MAMIDIDM has the better flexibility and extensibility, can execute the intrusion detection in clustering ad hoc networks effectively.

  2. An Agent-Based Model of Farmer Decision Making in Jordan

    NASA Astrophysics Data System (ADS)

    Selby, Philip; Medellin-Azuara, Josue; Harou, Julien; Klassert, Christian; Yoon, Jim

    2016-04-01

    We describe an agent based hydro-economic model of groundwater irrigated agriculture in the Jordan Highlands. The model employs a Multi-Agent-Simulation (MAS) framework and is designed to evaluate direct and indirect outcomes of climate change scenarios and policy interventions on farmer decision making, including annual land use, groundwater use for irrigation, and water sales to a water tanker market. Land use and water use decisions are simulated for groups of farms grouped by location and their behavioural and economic similarities. Decreasing groundwater levels, and the associated increase in pumping costs, are important drivers for change within Jordan'S agricultural sector. We describe how this is considered by coupling of agricultural and groundwater models. The agricultural production model employs Positive Mathematical Programming (PMP), a method for calibrating agricultural production functions to observed planted areas. PMP has successfully been used with disaggregate models for policy analysis. We adapt the PMP approach to allow explicit evaluation of the impact of pumping costs, groundwater purchase fees and a water tanker market. The work demonstrates the applicability of agent-based agricultural decision making assessment in the Jordan Highlands and its integration with agricultural model calibration methods. The proposed approach is designed and implemented with software such that it could be used to evaluate a variety of physical and human influences on decision making in agricultural water management.

  3. Dynamical systems approach to the study of a sociophysics agent-based model

    SciTech Connect

    Timpanaro, Andre M.; Prado, Carmen P. C.

    2011-03-24

    The Sznajd model is a Potts-like model that has been studied in the context of sociophysics [1,2](where spins are interpreted as opinions). In a recent work [3], we generalized the Sznajd model to include assymetric interactions between the spins (interpreted as biases towards opinions) and used dynamical systems techniques to tackle its mean-field version, given by the flow: {eta}{sub {sigma}} = {Sigma}{sub {sigma}}'{sup M} = 1{eta}{sub {sigma}}{eta}{sigma}'({eta}{sub {sigma}}{rho}{sigma}'{yields}{sigma}-{sigma}'{rho}{sigma}{yields}{sigma}').Where hs is the proportion of agents with opinion (spin){sigma}', M is the number of opinions and {sigma}'{yields}{sigma}' is the probability weight for an agent with opinion {sigma} being convinced by another agent with opinion {sigma}'. We made Monte Carlo simulations of the model in a complex network (using Barabasi-Albert networks [4]) and they displayed the same attractors than the mean-field. Using linear stability analysis, we were able to determine the mean-field attractor structure analytically and to show that it has connections with well known graph theory problems (maximal independent sets and positive fluxes in directed graphs). Our dynamical systems approach is quite simple and can be used also in other models, like the voter model.

  4. A three-state kinetic agent-based model to analyze tax evasion dynamics

    NASA Astrophysics Data System (ADS)

    Crokidakis, Nuno

    2014-11-01

    In this work we study the problem of tax evasion on a fully-connected population. For this purpose, we consider that the agents may be in three different states, namely honest tax payers, tax evaders and undecided, that are individuals in an intermediate class among honests and evaders. Every individual can change his/her state following a kinetic exchange opinion dynamics, where the agents interact by pairs with competitive negative (with probability q) and positive (with probability 1-q) couplings, representing agreement/disagreement between pairs of agents. In addition, we consider the punishment rules of the Zaklan econophysics model, for which there is a probability pa of an audit each agent is subject to in every period and a length of time k detected tax evaders remain honest. Our results suggest that below the critical point qc=1/4 of the opinion dynamics the compliance is high, and the punishment rules have a small effect in the population. On the other hand, for q>qc the tax evasion can be considerably reduced by the enforcement mechanism. We also discuss the impact of the presence of the undecided agents in the evolution of the system.

  5. Distributed feedback laser action from polymeric waveguides doped with oligo phenylene vinylene model compounds

    NASA Astrophysics Data System (ADS)

    Kretsch, Kevin P.; Blau, Werner J.; Dumarcher, Vincent; Rocha, Licinio; Fiorini, Celine; Nunzi, Jean-Michel; Pfeiffer, Steffen; Tillmann, Hartwig; Hörhold, Hans-Heinrich

    2000-04-01

    We report lasing studies of poly(styrene) waveguides doped with amino- and cyano-substituted oligo phenylene vinylene (distyryl benzene) model compounds under picosecond excitation. Optical feedback is provided by distributed Bragg gratings formed in the film by interference patterns in the pump beam. We demonstrate broad tunability of laser emission in these materials and simultaneous lasing at two wavelengths separated by 23 nm. Tuning ranges of the model compounds are compared with previous experiments.

  6. Silicon-Containing GABA Derivatives, Silagaba Compounds, as Orally Effective Agents for Treating Neuropathic Pain without Central-Nervous-System-Related Side Effects

    PubMed Central

    2014-01-01

    Neuropathic pain is a chronic condition resulting from neuronal damage. Pregabalin, the (S)-isomer of 3-isobutyl-γ-aminobutyric acid (GABA), is widely used to treat neuropathic pain, despite the occurrence of central nervous system (CNS)-related side effects such as dizziness and somnolence. Here we describe the pharmacology of novel GABA derivatives containing silicon–carbon bonds, silagaba compounds. Silagaba131, 132, and 161 showed pregabalin-like analgesic activities in animal models of neuropathic pain, but in contrast to pregabalin they did not impair neuromuscular coordination in rotarod tests. Pharmacokinetic studies showed that brain exposure to silagaba compounds was lower than that to pregabalin. Surprisingly, despite their potent analgesic action in vivo, silagaba compounds showed only weak binding to α2-δ protein. These compounds may be useful to study mechanisms of neuropathic pain. Our results also indicate that silagaba132 and 161 are candidates for orally effective treatment of neuropathic pain without CNS-related side effects. PMID:24738473

  7. Hepatic 3D spheroid models for the detection and study of compounds with cholestatic liability

    PubMed Central

    Hendriks, Delilah F. G.; Fredriksson Puigvert, Lisa; Messner, Simon; Mortiz, Wolfgang; Ingelman-Sundberg, Magnus

    2016-01-01

    Drug-induced cholestasis (DIC) is poorly understood and its preclinical prediction is mainly limited to assessing the compound’s potential to inhibit the bile salt export pump (BSEP). Here, we evaluated two 3D spheroid models, one from primary human hepatocytes (PHH) and one from HepaRG cells, for the detection of compounds with cholestatic liability. By repeatedly co-exposing both models to a set of compounds with different mechanisms of hepatotoxicity and a non-toxic concentrated bile acid (BA) mixture for 8 days we observed a selective synergistic toxicity of compounds known to cause cholestatic or mixed cholestatic/hepatocellular toxicity and the BA mixture compared to exposure to the compounds alone, a phenomenon that was more pronounced after extending the exposure time to 14 days. In contrast, no such synergism was observed after both 8 and 14 days of exposure to the BA mixture for compounds that cause non-cholestatic hepatotoxicity. Mechanisms behind the toxicity of the cholestatic compound chlorpromazine were accurately detected in both spheroid models, including intracellular BA accumulation, inhibition of ABCB11 expression and disruption of the F-actin cytoskeleton. Furthermore, the observed synergistic toxicity of chlorpromazine and BA was associated with increased oxidative stress and modulation of death receptor signalling. Combined, our results demonstrate that the hepatic spheroid models presented here can be used to detect and study compounds with cholestatic liability. PMID:27759057

  8. Graceful Failure and Societal Resilience Analysis Via Agent-Based Modeling and Simulation

    NASA Astrophysics Data System (ADS)

    Schopf, P. S.; Cioffi-Revilla, C.; Rogers, J. D.; Bassett, J.; Hailegiorgis, A. B.

    2014-12-01

    Agent-based social modeling is opening up new methodologies for the study of societal response to weather and climate hazards, and providing measures of resiliency that can be studied in many contexts, particularly in coupled human and natural-technological systems (CHANTS). Since CHANTS are complex adaptive systems, societal resiliency may or may not occur, depending on dynamics that lack closed form solutions. Agent-based modeling has been shown to provide a viable theoretical and methodological approach for analyzing and understanding disasters and societal resiliency in CHANTS. Our approach advances the science of societal resilience through computational modeling and simulation methods that complement earlier statistical and mathematical approaches. We present three case studies of social dynamics modeling that demonstrate the use of these agent based models. In Central Asia, we exmaine mutltiple ensemble simulations with varying climate statistics to see how droughts and zuds affect populations, transmission of wealth across generations, and the overall structure of the social system. In Eastern Africa, we explore how successive episodes of drought events affect the adaptive capacity of rural households. Human displacement, mainly, rural to urban migration, and livelihood transition particularly from pastoral to farming are observed as rural households interacting dynamically with the biophysical environment and continually adjust their behavior to accommodate changes in climate. In the far north case we demonstrate one of the first successful attempts to model the complete climate-permafrost-infrastructure-societal interaction network as a complex adaptive system/CHANTS implemented as a ``federated'' agent-based model using evolutionary computation. Analysis of population changes resulting from extreme weather across these and other cases provides evidence for the emergence of new steady states and shifting patterns of resilience.

  9. Reinforcement Learning Multi-Agent Modeling of Decision-Making Agents for the Study of Transboundary Surface Water Conflicts with Application to the Syr Darya River Basin

    NASA Astrophysics Data System (ADS)

    Riegels, N.; Siegfried, T.; Pereira Cardenal, S. J.; Jensen, R. A.; Bauer-Gottwein, P.

    2008-12-01

    In most economics--driven approaches to optimizing water use at the river basin scale, the system is modelled deterministically with the goal of maximizing overall benefits. However, actual operation and allocation decisions must be made under hydrologic and economic uncertainty. In addition, river basins often cross political boundaries, and different states may not be motivated to cooperate so as to maximize basin- scale benefits. Even within states, competing agents such as irrigation districts, municipal water agencies, and large industrial users may not have incentives to cooperate to realize efficiency gains identified in basin- level studies. More traditional simulation--optimization approaches assume pre-commitment by individual agents and stakeholders and unconditional compliance on each side. While this can help determine attainable gains and tradeoffs from efficient management, such hardwired policies do not account for dynamic feedback between agents themselves or between agents and their environments (e.g. due to climate change etc.). In reality however, we are dealing with an out-of-equilibrium multi-agent system, where there is neither global knowledge nor global control, but rather continuous strategic interaction between decision making agents. Based on the theory of stochastic games, we present a computational framework that allows for studying the dynamic feedback between decision--making agents themselves and an inherently uncertain environment in a spatially and temporally distributed manner. Agents with decision-making control over water allocation such as countries, irrigation districts, and municipalities are represented by reinforcement learning agents and coupled to a detailed hydrologic--economic model. This approach emphasizes learning by agents from their continuous interaction with other agents and the environment. It provides a convenient framework for the solution of the problem of dynamic decision-making in a mixed cooperative / non

  10. Investigation of membrane fouling in ultrafiltration using model organic compounds.

    PubMed

    Kweon, J H; Lawler, D F

    2005-01-01

    Natural organic matter (NOM) is known to be the worst foulant in the membrane processes, but the complexities of NOM make it difficult to determine its effects on membrane fouling. Therefore, simple organic compounds (surrogates for NOM) were used in this research to investigate the fouling mechanisms in ultrafiltration. Previous research on NOM components in membrane processes indicated that polysaccharides formed an important part of the fouling cake. Three polysaccharides (dextran, alginic acid, and polygalacturonic acid) and a smaller carbohydrate (tannic acid) were evaluated for their removal in softening (the treatment process in the City of Austin). Two polysaccharides (dextran and alginic acid) were selected and further investigated for their effects on membrane fouling. The two raw organic waters (4 mg/L C) showed quite different patterns of flux decline indicating different fouling mechanisms. Softening pretreatment was effective to reduce flux decline of both waters. The SEM images of the fouled membrane clearly showed the shapes of deposited foulants. The high resolution results of the XPS spectra showed substantially different spectra of carbon, C(1s), in the membrane fouled by two raw organic waters. The XPS was beneficial in determining the relative composition of each fouling material on the membrane surface.

  11. Investigation of membrane fouling in ultrafiltration using model organic compounds.

    PubMed

    Kweon, J H; Lawler, D F

    2005-01-01

    Natural organic matter (NOM) is known to be the worst foulant in the membrane processes, but the complexities of NOM make it difficult to determine its effects on membrane fouling. Therefore, simple organic compounds (surrogates for NOM) were used in this research to investigate the fouling mechanisms in ultrafiltration. Previous research on NOM components in membrane processes indicated that polysaccharides formed an important part of the fouling cake. Three polysaccharides (dextran, alginic acid, and polygalacturonic acid) and a smaller carbohydrate (tannic acid) were evaluated for their removal in softening (the treatment process in the City of Austin). Two polysaccharides (dextran and alginic acid) were selected and further investigated for their effects on membrane fouling. The two raw organic waters (4 mg/L C) showed quite different patterns of flux decline indicating different fouling mechanisms. Softening pretreatment was effective to reduce flux decline of both waters. The SEM images of the fouled membrane clearly showed the shapes of deposited foulants. The high resolution results of the XPS spectra showed substantially different spectra of carbon, C(1s), in the membrane fouled by two raw organic waters. The XPS was beneficial in determining the relative composition of each fouling material on the membrane surface. PMID:16003967

  12. Coumarins as Potential Antioxidant Agents Complemented with Suggested Mechanisms and Approved by Molecular Modeling Studies.

    PubMed

    Al-Majedy, Yasameen K; Al-Duhaidahawi, Dunya L; Al-Azawi, Khalida F; Al-Amiery, Ahmed A; Kadhum, Abdul Amir H; Mohamad, Abu Bakar

    2016-01-01

    Syntheses of coumarins, which are a structurally interesting antioxidant activity, was done in this article. The modification of 7-hydroxycoumarin by different reaction steps was done to yield target compounds. Molecular structures were characterized by different spectroscopical techniques (Fourier transformation infrared and nuclear magnetic resonance). Antioxidant activities were performed by using various in vitro spectrophometric assays against 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical and hydrogen peroxide (H2O2). All compounds exhibited high efficiency as antioxidants compared to ascorbic acid. The highest efficiency scavenging activity was found for compound 3 (91.0 ± 5.0), followed by compounds 2 and 4 (88.0 ± 2.00; and 87.0 ± 3.00). Ascorbic acid C was used as a standard drug with a percentage inhibition of 91.00 ± 1.5. The mechanism of the synthesized compounds as antioxidants was also studied. Hartree-Fock-based quantum chemical studies have been carried out with the basis set to 3-21G, in order to obtain information about the three-dimensional (3D) geometries, electronic structure, molecular modeling, and electronic levels, namely HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), to understand the antioxidant activity for the synthesized compounds. PMID:26805811

  13. Measured versus Modeled Partitioning of Several Hundred Semi-Volatile Organic Compounds Using SV-TAG with in-situ Derivatization

    NASA Astrophysics Data System (ADS)

    Moss, J.; Isaacman, G. A.; Kreisberg, N. M.; Hu, W.; Campuzano Jost, P.; Day, D. A.; Jimenez, J. L.; Edgerton, E. S.; Baumann, K.; Hering, S. V.; Goldstein, A. H.

    2014-12-01

    Most organic aerosol is secondary, formed by oxidation of primary gas-phase chemicals whose products condense into particles. While gas-particle partitioning is known to depend in part on the volatility of a compound, the process is poorly understood and largely unconstrained by compound-specific measurements. We directly measured gas-to-particle partitioning of over 250 semi-volatile organic compounds during the SOAS campaign in rural Alabama in the summer of 2013, and compare to a partitioning model based on their calculated vapor pressures and chemical properties. All data were collected using an SVTAG (Semi-Volatile Thermal desorption Aerosol Gas chromatograph) which uses two parallel cells to collect gas- and particle-phase organic compounds with volatilities lower than tridecane. By using an activated carbon denuder to remove all gas-phase compounds from one channel, gas-particle partitioning is directly measured on an hourly timescale. Derivatization with MSTFA, a silylating agent, allows analysis of highly oxygenated compounds that have not previously been analyzed by in-situ GC methods. Internal standards are used to correct all compounds for instrument variability in order to remove instrument biases between sampling channels, and compounds lacking temporal variability are not reported so as to exclude any internal contaminant compounds. Chemical characteristics of each compound (i.e. number of derivatized hydroxyl groups) were inferred from their mass spectra using a model we built from data in an available NIST mass spectral database. Based on chromatographic retention time and chemical characteristics we model the vapor pressures of measured compounds to within the error of current structure-activity models (i.e. SIMPOL). Measured partitioning for all observed compounds is compared to partitioning predicted from their estimated vapor pressures. While current models adequately describe the partitioning of some compounds, a large fraction of observed

  14. A modeling approach for compounds affecting body composition.

    PubMed

    Gennemark, Peter; Jansson-Löfmark, Rasmus; Hyberg, Gina; Wigstrand, Maria; Kakol-Palm, Dorota; Håkansson, Pernilla; Hovdal, Daniel; Brodin, Peter; Fritsch-Fredin, Maria; Antonsson, Madeleine; Ploj, Karolina; Gabrielsson, Johan

    2013-12-01

    Body composition and body mass are pivotal clinical endpoints in studies of welfare diseases. We present a combined effort of established and new mathematical models based on rigorous monitoring of energy intake (EI) and body mass in mice. Specifically, we parameterize a mechanistic turnover model based on the law of energy conservation coupled to a drug mechanism model. Key model variables are fat-free mass (FFM) and fat mass (FM), governed by EI and energy expenditure (EE). An empirical Forbes curve relating FFM to FM was derived experimentally for female C57BL/6 mice. The Forbes curve differs from a previously reported curve for male C57BL/6 mice, and we thoroughly analyse how the choice of Forbes curve impacts model predictions. The drug mechanism function acts on EI or EE, or both. Drug mechanism parameters (two to three parameters) and system parameters (up to six free parameters) could be estimated with good precision (coefficients of variation typically <20 % and not greater than 40 % in our analyses). Model simulations were done to predict the EE and FM change at different drug provocations in mice. In addition, we simulated body mass and FM changes at different drug provocations using a similar model for man. Surprisingly, model simulations indicate that an increase in EI (e.g. 10 %) was more efficient than an equal lowering of EI. Also, the relative change in body mass and FM is greater in man than in mouse at the same relative change in either EI or EE. We acknowledge that this assumes the same drug mechanism impact across the two species. A set of recommendations regarding the Forbes curve, vehicle control groups, dual action on EI and loss, and translational aspects are discussed. This quantitative approach significantly improves data interpretation, disease system understanding, safety assessment and translation across species.

  15. A segmentation model using compound Markov random fields based on a boundary model.

    PubMed

    Wu, Jue; Chung, Albert C S

    2007-01-01

    Markov random field (MRF) theory has been widely applied to the challenging problem of image segmentation. In this paper, we propose a new nontexture segmentation model using compound MRFs, in which the original label MRF is coupled with a new boundary MRF to help improve the segmentation performance. The boundary model is relatively general and does not need prior training on boundary patterns. Unlike some existing related work, the proposed method offers a more compact interaction between label and boundary MRFs. Furthermore, our boundary model systematically takes into account all the possible scenarios of a single edge existing in a 3 x 3 neighborhood and, thus, incorporates sophisticated prior information about the relation between label and boundary. It is experimentally shown that the proposed model can segment objects with complex boundaries and at the same time is able to work under noise corruption. The new method has been applied to medical image segmentation. Experiments on synthetic images and real clinical datasets show that the proposed model is able to produce more accurate segmentation results and satisfactorily keep the delicate boundary. It is also less sensitive to noise in both high and low signal-to-noise ratio regions than some of the existing models in common use.

  16. Modeling and predicting competitive sorption of organic compounds in soil.

    PubMed

    Faria, Isabel R; Young, Thomas M

    2010-12-01

    Binary systems consisting of 1,2-dichlorobenzene (12DCB) + competitor were investigated over a range of concentrations of competitor in three natural sorbents with distinct characteristics. Two models, the ideal adsorbed solution theory (IAST) and the potential theory (Polanyi-based multisolute model), widely used in the prediction of multisolute sorption equilibrium from single-solute data, were used to simulate competitive sorption in our systems. The goal was to determine which multisolute model best represented the experimentally obtained multisolute data in natural sorbents of varied properties. Results suggested that for the sorbents and sorbates studied, the IAST model provided much better results. On average, the IAST model provided lower errors (23%) than the potential model (45%). The effect of competitor structure on the degree of competition was also investigated to identify any relationships between competition and structure using molecular descriptors. The competitors chlorobenzene, naphthalene, 1,4-dichlorobenzene, 1,2,4-trichlorobenzene all showed very similar degrees of competition, while benzene, phenanthrene, and pyrene were the least effective competitors toward 12DCB across all sorbents. Different sorption sites or sorption mechanisms might be involved in the sorption of these molecules leading to a lack of competitive behavior. A significant relationship between competitor structure and the degree of competition was observed at environmentally relevant sorbed competitor concentrations for the soil containing the highest fraction of hard carbon (Forbes soil).

  17. Quantitative agent based model of user behavior in an Internet discussion forum.

    PubMed

    Sobkowicz, Pawel

    2013-01-01

    The paper presents an agent based simulation of opinion evolution, based on a nonlinear emotion/information/opinion (E/I/O) individual dynamics, to an actual Internet discussion forum. The goal is to reproduce the results of two-year long observations and analyses of the user communication behavior and of the expressed opinions and emotions, via simulations using an agent based model. The model allowed to derive various characteristics of the forum, including the distribution of user activity and popularity (outdegree and indegree), the distribution of length of dialogs between the participants, their political sympathies and the emotional content and purpose of the comments. The parameters used in the model have intuitive meanings, and can be translated into psychological observables.

  18. The multi-agent Parrondo’s model based on the network evolution

    NASA Astrophysics Data System (ADS)

    Ye, Ye; Xie, Neng-gang; Wang, Lu; Cen, Yu-wan

    2013-11-01

    A multi-agent Parrondo’s model is proposed in the paper. The model includes link A based on the rewiring mechanism (the network evolution) + game B (dependent on the spatial neighbors). Moreover, to produce the paradoxical effect and analyze the “agitating” effect of the network evolution, the dynamic processes of the network evolution + game B are studied. The simulation results and the theoretical analysis both show that the network evolution can make game B which is losing produce the winning paradoxical effect. Furthermore, we obtain the parameter space where the strong or weak Parrondo’s paradox occurs. Each size of the region of the parameter space is larger than the one in the available multi-agent Parrondo’s model of game A + game B. This result shows that the “agitating” effect of rewiring based on the network evolution is better than that of the zero-sum game between individuals.

  19. Supercomputer Assisted Generation of Machine Learning Agents for the Calibration of Building Energy Models

    SciTech Connect

    Sanyal, Jibonananda; New, Joshua Ryan; Edwards, Richard

    2013-01-01

    Building Energy Modeling (BEM) is an approach to model the energy usage in buildings for design and retrot pur- poses. EnergyPlus is the agship Department of Energy software that performs BEM for dierent types of buildings. The input to EnergyPlus can often extend in the order of a few thousand parameters which have to be calibrated manu- ally by an expert for realistic energy modeling. This makes it challenging and expensive thereby making building en- ergy modeling unfeasible for smaller projects. In this paper, we describe the \\Autotune" research which employs machine learning algorithms to generate agents for the dierent kinds of standard reference buildings in the U.S. building stock. The parametric space and the variety of building locations and types make this a challenging computational problem necessitating the use of supercomputers. Millions of En- ergyPlus simulations are run on supercomputers which are subsequently used to train machine learning algorithms to generate agents. These agents, once created, can then run in a fraction of the time thereby allowing cost-eective cali- bration of building models.

  20. Modeling emissions of volatile organic compounds from silage storages and feed lanes

    Technology Transfer Automated Retrieval System (TEKTRAN)

    An initial volatile organic compound (VOC) emission model for silage sources, developed using experimental data from previous studies, was incorporated into the Integrated Farm System Model (IFSM), a whole-farm simulation model used to assess the performance, environmental impacts, and economics of ...

  1. Modeling of Intermetallic Compounds Growth Between Dissimilar Metals

    NASA Astrophysics Data System (ADS)

    Wang, Li; Wang, Yin; Prangnell, Philip; Robson, Joseph

    2015-09-01

    A model has been developed to predict growth kinetics of the intermetallic phases (IMCs) formed in a reactive diffusion couple between two metals for the case where multiple IMC phases are observed. The model explicitly accounts for the effect of grain boundary diffusion through the IMC layer, and can thus be used to explore the effect of IMC grain size on the thickening of the reaction layer. The model has been applied to the industrially important case of aluminum to magnesium alloy diffusion couples in which several different IMC phases are possible. It is demonstrated that there is a transition from grain boundary-dominated diffusion to lattice-dominated diffusion at a critical grain size, which is different for each IMC phase. The varying contribution of grain boundary diffusion to the overall thickening kinetics with changing grain size helps explain the large scatter in thickening kinetics reported for diffusion couples produced under different conditions.

  2. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound. Final report, June 13, 1990--September 12, 1991

    SciTech Connect

    Not Available

    1991-10-02

    The objective of this project was the synthesis of one pound of a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. Since this compound was an unreported compound, this effort also required the development of a synthetic route to this compound (including routes to the unique and unreported intermediates leading to its synthesis).

  3. Chalcogen bonding interactions between reducible sulfur and selenium compounds and models of zinc finger proteins.

    PubMed

    Lutz, Patricia B; Bayse, Craig A

    2016-04-01

    Reducible sulfur and selenium (r-S/Se) compounds, defined as sulfur and selenium compounds not in the lowest -2 oxidation state (e.g., -1 to +6), release Zn(2+) from zinc-sulfur proteins such as zinc fingers (ZFs) and metallothionein. A series of density functional theory calculations was performed on donor-acceptor complexes between r-S/Se compounds and models of the Cys2His2, Cys3His and Cys4 ZF sites. These S⋯S/Se chalcogen bonding interactions consist of the donation of electron density from a S lone pair on the ZF model to a S/Se-X antibonding molecular orbital of the r-S/Se compound. The strength of the interaction was shown to be dependent upon the Lewis basicity of the ZF model (Cys4>Cys3His>Cys2His2) and the Lewis acidity of the r-S/Se compound as measured by the energy of the S/Se-X antibonding orbital. Interactions with the softer r-Se compounds were stronger than the r-S compounds, consistent with the greater reactivity of the former with ZF proteins.

  4. Five-descriptor model to predict the chromatographic sequence of natural compounds.

    PubMed

    Hou, Shuying; Wang, Jinhua; Li, Zhangming; Wang, Yang; Wang, Ying; Yang, Songling; Xu, Jia; Zhu, Wenliang

    2016-03-01

    Despite the recent introduction of mass detection techniques, ultraviolet detection is still widely applied in the field of the chromatographic analysis of natural medicines. Here, a neural network cascade model consisting of nine small artificial neural network units was innovatively developed to predict the chromatographic sequence of natural compounds by integrating five molecular descriptors as the input. A total of 117 compounds of known structure were collected for model building. The order of appearance of each compound was determined in gradient chromatography. Strong linear correlation was found between the predicted and actual chromatographic position orders (Spearman's rho = 0.883, p < 0.0001). Application of the model to the external validation set of nine natural compounds was shown to dramatically increase the prediction accuracy of the real chromatographic order of multiple compounds. A case study shows that chromatographic sequence prediction based on a neural network cascade facilitated compound identification in the chromatographic fingerprint of Radix Salvia miltiorrhiza. For natural medicines of known compound composition, our method provides a feasible means for identifying the constituents of interest when only ultraviolet detection is available.

  5. Guizhi Fuling Wan as a Novel Agent for Intravesical Treatment for Bladder Cancer in a Mouse Model

    PubMed Central

    Lu, Chi-Chen; Shen, Cheng-Huang; Chang, Chia-Bin; Hsieh, Hsiao-Yen; Wu, Jiann-Der; Tseng, Ling-Huei; Hwang, Dennis W; Chen, Syue-Yi; Wu, Shu-Fen; Chan, Michael W Y; Hsu, Cheng-Da

    2016-01-01

    Alternative intravesical agents are required to overcome the side effects currently associated with the treatment of bladder cancer. This study used an orthotopic bladder cancer mouse model to evaluate Guizhi Fuling Wan (GFW) as an intravesical agent. The effects of GFW were compared with those of mitomycin-C (Mito-C) and bacille Calmette-Guérin (BCG). We began by evaluating the response of the mouse bladder cancer cell line MB49 to GFW treatment, with regard to cell viability, cell cycle progression and apoptosis. MB49 cells were subsequently implanted into the urothelial walls of the bladder in female C57BL/6 mice. The success of the model was confirmed by the appearance of hematuria and tumor growth in the bladder. Intravesical chemotherapy was administered in accordance with a published protocol. In vitro data revealed that GFW arrested MB49 cell cycle in the G0/G1 phase, resulting in the suppression of cell proliferation and induced apoptosis. One possible mechanism underlying these effects is an increase in intracellular reactive oxygen species (ROS) levels leading to the activation of ataxia telangiectasia-mutated (ATM)/checkpoint kinase 2 (CHK2) and ATM/P53 pathways, thereby mediating cell cycle progression and apoptosis, respectively. This mouse model demonstrates the effectiveness of GFW in the tumor growth, with results comparable to those achieved by using BCG and Mito-C. Furthermore, GFW was shown to cause only mild hematuria. The low toxicity of the compound was confirmed by a complete lack of lesions on bladder tissue, even after 10 consecutive treatments using high concentrations of GFW. These results demonstrate the potential of GFW for the intravesical therapy of bladder cancer. PMID:26837068

  6. Percutaneous absorption of explosives and related compounds: an empirical model of bioavailability of organic nitro compounds from soil.

    PubMed

    Reifenrath, William G; Kammen, Harold O; Palmer, Winifred G; Major, Michael M; Leach, Glenn J

    2002-07-15

    The percutaneous absorption potentials of (14)C-labeled 2,4,6-trinitrotoluene (TNT), trinitrobenzene, 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), 2-amino-4,6-dinitrotoluene, 4-amino-2,6-dinitrotoluene, 2,4-diamino-6-nitrotoluene, 2,6-diamino-4-nitrotoluene, N-methyl-N,2,4,6-tetranitrobenzamine, hexahydro-1,3,5-trinitro-1,3,5-triazine, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine, and 2,2-thiobis(ethanol) were determined from two soil types, Yolo having 1.9% carbon and Tinker having 9.5% carbon. TNT skin absorption from another low-carbon soil (Umatilla) was also determined. Approximately 10 microg/cm(2) of radiolabeled compound was applied in 5 microl of acetone or 10 mg/cm(2) of soil to excised pigskin mounted in skin penetration-evaporation chambers. Absorption from acetone served as a control. Radiolabel recovered from the dermis and tissue culture media (receptor fluid) was summed to determine the percentage of absorption from the soils. For each compound, percentage absorptions of radiolabel were highest from acetone solution and lowest from Tinker soil, with the results from Yolo soil being intermediate. Skin absorptions of TNT from Yolo and Umatilla soils were similar. For TNT in all vehicles, the penetration rate of radiolabel into the receptor fluid was highest during the 1- to 2-h interval after dosing. HPLC analysis of TNT radiolabel in receptor fluid at maximum flux indicated extensive conversion to monoamino derivatives and other metabolites. For 2,4-DNT and 2,6-DNT applications in Yolo soil, percentage absorptions approached those obtained from acetone applications. After 2,4-DNT and 2,6-DNT applications (acetone and soils), HPLC analysis of radiolabel in receptor fluid during the period of maximum flux revealed no significant metabolites. Skin absorption of the nitro compounds from soils was found to correlate with the compound's water solubility and vapor pressure. These findings formed the basis of an empirical model to predict

  7. Solubility Prediction of Active Pharmaceutical Compounds with the UNIFAC Model

    NASA Astrophysics Data System (ADS)

    Nouar, Abderrahim; Benmessaoud, Ibtissem; Koutchoukali, Ouahiba; Koutchoukali, Mohamed Salah

    2016-03-01

    The crystallization from solution of an active pharmaceutical ingredient requires the knowledge of the solubility in the entire temperature range investigated during the process. However, during the development of a new active ingredient, these data are missing. Its experimental determination is possible, but tedious. UNIFAC Group contribution method Fredenslund et al. (Vapor-liquid equilibria using UNIFAC: a group contribution method, 1977; AIChE J 21:1086, 1975) can be used to predict this physical property. Several modifications on this model have been proposed since its development in 1977, modified UNIFAC of Dortmund Weidlich et al. (Ind Eng Chem Res 26:1372, 1987), Gmehling et al. (Ind Eng Chem Res 32:178, 1993), Pharma-modified UNIFAC Diedrichs et al. (Evaluation und Erweiterung thermodynamischer Modelle zur Vorhersage von Wirkstofflöslichkeiten, PhD Thesis, 2010), KT-UNIFAC Kang et al. (Ind Eng Chem Res 41:3260, 2002), ldots In this study, we used UNIFAC model by considering the linear temperature dependence of interaction parameters as in Pharma-modified UNIFAC and structural groups as defined by KT-UNIFAC first-order model. More than 100 binary datasets were involved in the estimation of interaction parameters. These new parameters were then used to calculate activity coefficient and solubility of some molecules in various solvents at different temperatures. The model gives better results than those from the original UNIFAC and shows good agreement between the experimental solubility and the calculated one.

  8. Human ovarian cancer multicellular spheroids: a model for testing antiproliferation activity of Devil's club (Oplopanax horridus) and anticancer agents.

    PubMed

    Tai, Joseph; Cheung, Susan S C; Hasman, David

    2014-06-01

    This study was conducted to employ an ovarian cancer Ovcar 10 three-dimensional model to assess the antiproliferation activity of the medicinal plant Devil's club, Oplopanax horridus, and its active compound, alone and in combination, with chemotherapeutic agents compared to Ovcar 10 two-dimensional cells grown as monolayer cells. Ovcar 10 three-dimensional spheroids were prepared with a rotary cell culture system. Cell counting kit-8 assessed the antiproliferation activity. Apoptosis-related gene expression in three-dimensional spheroids and two- dimensional cells was analyzed with an apoptosis antibody array. Flow cytometry was used to analyze the cell cycle. Ovcar 10 cells formed compact three-dimensional spheroids after 5 days of culture in a rotary culture system. Ovcar 10 three-dimensional spheroids were significantly more resistant to killing by Devil's club extract, its active compound alone, gemcitabine, and paclitaxel, but not cisplatin compared to two-dimensional cells, with IC50 levels closer to that observed in vivo. Devil's club extract and its active compound alone significantly enhanced the antiproliferation activity of cisplatin and gemcitabine at some concentrations, but did not affect the activity of paclitaxel. A number of apoptosis-related genes were differentially expressed in three-dimensional spheroids, two-dimensional cells, and cells treated with Devil's club extract compared to untreated controls. In three-dimensional spheroids, the proportion of cells in the G2/M phase was slightly increased and the S phase was slightly decreased compared to two-dimensional cells. Ovcar 10 cells in three-dimensional spheroids altered the expression of multiple apoptosis-related genes, which may have contributed to the increased resistance of the cells to some drugs. PMID:24922275

  9. Modeling microbial survival during exposure to a lethal agent with varying intensity.

    PubMed

    Peleg, M; Penchina, C M

    2000-03-01

    Traditionally, the efficacy of preservation and disinfection processes has been assessed on the basis of the assumption that microbial mortality follows a first-order kinetic. However, as departures from this assumed kinetics are quite common, various other models, based on higher-order kinetics or population balance, have also been proposed. The database for either type of models is a set of survival curves of the targeted organism or spores determined under constant conditions, that is, constant temperature, chemical agent concentration, etc. Hence, to calculate the outcome of an actual industrial process, where conditions are changing, as in heating and cooling during a thermal treatment or when the agent dissipates as in chlorination or hydrogen peroxide application, one has to integrate the momentary effects of the lethal agent. This involves mathematical models based on assumed mortality kinetics, and simulated or measured history, for example, temperature-time or concentration-time relationships at the "coldest" point. It is shown that the survival curve under conditions where the agent intensity increases, decreases, or oscillates can be constructed without assuming any mortality kinetics and without the use of the traditional D and Z values, which require linear approximation, and without thermal death times, which require extrapolation. The actual survival curves can be compiled from the isothermal survival curves provided that growth and damage repair do not occur over the pertinent time scale and that the mortality rate is a function of only the momentary agent intensity and of the organism's or spore's survival fraction (but not of the rate at which this fraction has been reached). The calculation is greatly facilitated if both the "isothermal" survival curves and the time-dependent agent intensity can be expressed algebraically. The differential equation derived from these considerations can be solved numerically to produce the required survival curve

  10. MODEM: a multi-agent hierarchical structure to model the human motor control system.

    PubMed

    Emadi Andani, Mehran; Bahrami, Fariba; Jabehdar Maralani, Parviz; Ijspeert, Auke Jan

    2009-12-01

    In this study, based on behavioral and neurophysiological facts, a new hierarchical multi-agent architecture is proposed to model the human motor control system. Performance of the proposed structure is investigated by simulating the control of sit to stand movement. To develop the model, concepts of mixture of experts, modular structure, and some aspects of equilibrium point hypothesis were brought together. We have called this architecture MODularized Experts Model (MODEM). Human motor system is modeled at the joint torque level and the role of the muscles has been embedded in the function of the joint compliance characteristics. The input to the motor system, i.e., the central command, is the reciprocal command. At the lower level, there are several experts to generate the central command to control the task according to the details of the movement. The number of experts depends on the task to be performed. At the higher level, a "gate selector" block selects the suitable subordinate expert considering the context of the task. Each expert consists of a main controller and a predictor as well as several auxiliary modules. The main controller of an expert learns to control the performance of a given task by generating appropriate central commands under given conditions and/or constraints. The auxiliary modules of this expert learn to scrutinize the generated central command by the main controller. Auxiliary modules increase their intervention to correct the central command if the movement error is increased due to an external disturbance. Each auxiliary module acts autonomously and can be interpreted as an agent. Each agent is responsible for one joint and, therefore, the number of the agents of each expert is equal to the number of joints. Our results indicate that this architecture is robust against external disturbances, signal-dependent noise in sensory information, and changes in the environment. We also discuss the neurophysiological and behavioral basis of

  11. Modeling the Population Dynamics of Antibiotic-Resistant Bacteria:. AN Agent-Based Approach

    NASA Astrophysics Data System (ADS)

    Murphy, James T.; Walshe, Ray; Devocelle, Marc

    The response of bacterial populations to antibiotic treatment is often a function of a diverse range of interacting factors. In order to develop strategies to minimize the spread of antibiotic resistance in pathogenic bacteria, a sound theoretical understanding of the systems of interactions taking place within a colony must be developed. The agent-based approach to modeling bacterial populations is a useful tool for relating data obtained at the molecular and cellular level with the overall population dynamics. Here we demonstrate an agent-based model, called Micro-Gen, which has been developed to simulate the growth and development of bacterial colonies in culture. The model also incorporates biochemical rules and parameters describing the kinetic interactions of bacterial cells with antibiotic molecules. Simulations were carried out to replicate the development of methicillin-resistant S. aureus (MRSA) colonies growing in the presence of antibiotics. The model was explored to see how the properties of the system emerge from the interactions of the individual bacterial agents in order to achieve a better mechanistic understanding of the population dynamics taking place. Micro-Gen provides a good theoretical framework for investigating the effects of local environmental conditions and cellular properties on the response of bacterial populations to antibiotic exposure in the context of a simulated environment.

  12. Multi-timescale event-scheduling in multi-agent immune simulation models.

    PubMed

    Guo, Zaiyi; Tay, Joc Cing

    2008-01-01

    Multi-agent (or MA) -based design approaches have received much research attention lately for modeling immunological systems due to their efficacy in representing non-heterogeneous behaviors in the population under dynamic environmental and topological conditions. The update scheme of a MA model refers to the frequency of agent state updates and how these are related in temporal order. In contrast to verifiable agent behavioral rules at the individual level, the update scheme is a design decision made by the model developer at the systems level that is subject to realism and computational efficiency issues that directly affect the credibility and the usefulness of the simulation results. Previous works have mainly focused on the issue of realism with respect to synchrony of updates but have often overlooked the necessary heterogeneity in update frequencies due to multi-timescales in immunological phenomena. To incorporate such multi-timescales for realism, the efficiency of the update scheme arises as a nontrivial issue. An event-scheduling based asynchronous update scheme has the advantage of allowing arbitrary smaller timescales for realism and avoiding unnecessary execution and delays to achieve efficiency. In this paper we present the application of the event-scheduling update scheme to realistically model the B cell life cycle, and empirically compare its simulation performance with the widely adopted uniform time-step update scheme. The simulation results show a significantly reduced execution time (40 times faster) and also reveal the conditions where the event-scheduling update scheme is superior.

  13. High-performance liquid chromatography of selenium compounds utilizing perfluorinated carboxylic acid ion-pairing agents and inductively coupled plasma and electrospray ionization mass spectrometric detection.

    PubMed

    Kotrebai, M; Tyson, J F; Block, E; Uden, P C

    2000-01-01

    Increasing speciation demands in clinical chemistry, toxicology and nutrition have made the determination of the total elements in a sample inadequate; the amount of an element and the chemical forms in which it is present need to be known. Inductively coupled plasma mass spectrometry (ICP-MS) was used after high-performance liquid chromatographic (HPLC) separation, as was electrospray ionization mass spectrometry (ESI-MS). The effect of variation of the number of carbon atoms in perfluorinated carboxylic acids used as ion-pairing agents for the separation of selenium compounds was examined. Trifluoroacetic acid (0.1%), pentafluoropropanoic acid (0.1%) or heptafluorobutanoic acid (0.1%; HFBA) were alternatively used as additives to methanol-water (1:99, v/v) solutions as mobile phases. Reversed-phase HPLC-ICP-MS with 0.1% HFBA in the mobile phase allowed more than 20 selenium compounds to be separated in 70 min in an isocratic elution mode; the separation of natural selenium-enriched sample extracts was examined and explained. The pH of the 0.1% HFBA solution was modified with hydrochloric acid or ammonia and the pH of the sample extracts before injection was modified in order to overcome unwanted double peak formation in the chromatograms of sample extracts. Oxidations of standard gamma-glutamyl-Se-methylselenocysteine and Se-methylselenocysteine were carried out using 30% H2O2 solution and identifications of selenium-containing oxidation products were made using HPLC-ICP-MS and HPLC-ESI-MS. The principal organic oxidation product in both cases was methaneseleninic acid (MeSeO2H).

  14. Bayesian networks and agent-based modeling approach for urban land-use and population density change: a BNAS model

    NASA Astrophysics Data System (ADS)

    Kocabas, Verda; Dragicevic, Suzana

    2013-10-01

    Land-use change models grounded in complexity theory such as agent-based models (ABMs) are increasingly being used to examine evolving urban systems. The objective of this study is to develop a spatial model that simulates land-use change under the influence of human land-use choice behavior. This is achieved by integrating the key physical and social drivers of land-use change using Bayesian networks (BNs) coupled with agent-based modeling. The BNAS model, integrated Bayesian network-based agent system, presented in this study uses geographic information systems, ABMs, BNs, and influence diagram principles to model population change on an irregular spatial structure. The model is parameterized with historical data and then used to simulate 20 years of future population and land-use change for the City of Surrey, British Columbia, Canada. The simulation results identify feasible new urban areas for development around the main transportation corridors. The obtained new development areas and the projected population trajectories with the“what-if” scenario capabilities can provide insights into urban planners for better and more informed land-use policy or decision-making processes.

  15. An agent-based computational model of the spread of tuberculosis

    NASA Astrophysics Data System (ADS)

    de Espíndola, Aquino L.; Bauch, Chris T.; Troca Cabella, Brenno C.; Souto Martinez, Alexandre

    2011-05-01

    In this work we propose an alternative model of the spread of tuberculosis (TB) and the emergence of drug resistance due to the treatment with antibiotics. We implement the simulations by an agent-based model computational approach where the spatial structure is taken into account. The spread of tuberculosis occurs according to probabilities defined by the interactions among individuals. The model was validated by reproducing results already known from the literature in which different treatment regimes yield the emergence of drug resistance. The different patterns of TB spread can be visualized at any time of the system evolution. The implementation details as well as some results of this alternative approach are discussed.

  16. Global emissions and models of photochemically active compounds

    SciTech Connect

    Penner, J.E.; Atherton, C.S.; Graedel, T.E.

    1993-05-20

    Anthropogenic emissions from industrial activity, fossil fuel combustion, and biomass burning are now known to be large enough (relative to natural sources) to perturb the chemistry of vast regions of the troposphere. A goal of the IGAC Global Emissions Inventory Activity (GEIA) is to provide authoritative and reliable emissions inventories on a 1{degree} {times} 1{degree} grid. When combined with atmospheric photochemical models, these high quality emissions inventories may be used to predict the concentrations of major photochemical products. Comparison of model results with measurements of pertinent species allows us to understand whether there are major shortcomings in our understanding of tropospheric photochemistry, the budgets and transport of trace species, and their effects in the atmosphere. Through this activity, we are building the capability to make confident predictions of the future consequences of anthropogenic emissions. This paper compares IGAC recommended emissions inventories for reactive nitrogen and sulfur dioxide to those that have been in use previously. We also present results from the three-dimensional LLNL atmospheric chemistry model that show how emissions of anthropogenic nitrogen oxides might potentially affect tropospheric ozone and OH concentrations and how emissions of anthropogenic sulfur increase sulfate aerosol loadings.

  17. Scaling and criticality in a stochastic multi-agent model of a financial market

    NASA Astrophysics Data System (ADS)

    Lux, Thomas; Marchesi, Michele

    1999-02-01

    Financial prices have been found to exhibit some universal characteristics that resemble the scaling laws characterizing physical systems in which large numbers of units interact. This raises the question of whether scaling in finance emerges in a similar way - from the interactions of a large ensemble of market participants. However, such an explanation is in contradiction to the prevalent `efficient market hypothesis' in economics, which assumes that the movements of financial prices are an immediate and unbiased reflection of incoming news about future earning prospects. Within this hypothesis, scaling in price changes would simply reflect similar scaling in the `input' signals that influence them. Here we describe a multi-agent model of financial markets which supports the idea that scaling arises from mutual interactions of participants. Although the `news arrival process' in our model lacks both power-law scaling and any temporal dependence in volatility, we find that it generates such behaviour as a result of interactions between agents.

  18. The critical properties of the agent-based model with environmental-economic interactions

    NASA Astrophysics Data System (ADS)

    Kuscsik, Z.; Horváth, D.

    2008-05-01

    The steady-state and nonequilibrium properties of the model of environmental-economic interactions are studied. The interacting heterogeneous agents are simulated on the platform of the emission dynamics of cellular automaton. The diffusive emissions are produced by the factory agents, and the local pollution is monitored by the randomly walking (mobile) sensors. When the threshold concentration is exceeded, a feedback signal is transmitted from the sensor to the nearest factory that affects its actual production rate. The model predicts the discontinuous phase transition between safe and catastrophic ecology. Right at the critical line, the broad-scale power-law distributions of emission rates have been identified. The power-law fluctuations are triggered by the screening effect of factories and by the time delay between the environment contamination and its detection. The system shows the typical signs of the self-organized critical systems, such as power-law distributions and scaling laws.

  19. The Evolution of Cooperation in Managed Groundwater Systems: An Agent-Based Modelling Approach

    NASA Astrophysics Data System (ADS)

    Castilla Rho, J. C.; Mariethoz, G.; Rojas, R. F.; Andersen, M. S.; Kelly, B. F.; Holley, C.

    2014-12-01

    Human interactions with groundwater systems often exhibit complex features that hinder the sustainable management of the resource. This leads to costly and persistent conflicts over groundwater at the catchment scale. One possible way to address these conflicts is by gaining a better understanding of how social and groundwater dynamics coevolve using agent-based models (ABM). Such models allow exploring 'bottom-up' solutions (i.e., self-organised governance systems), where the behaviour of individual agents (e.g., farmers) results in the emergence of mutual cooperation among groundwater users. There is significant empirical evidence indicating that this kind of 'bottom-up' approach may lead to more enduring and sustainable outcomes, compared to conventional 'top-down' strategies such as centralized control and water right schemes (Ostrom 1990). New modelling tools are needed to study these concepts systematically and efficiently. Our model uses a conceptual framework to study cooperation and the emergence of social norms as initially proposed by Axelrod (1986), which we adapted to groundwater management. We developed an ABM that integrates social mechanisms and the physics of subsurface flow. The model explicitly represents feedback between groundwater conditions and social dynamics, capturing the spatial structure of these interactions and the potential effects on cooperation levels in an agricultural setting. Using this model, we investigate a series of mechanisms that may trigger norms supporting cooperative strategies, which can be sustained and become stable over time. For example, farmers in a self-monitoring community can be more efficient at achieving the objective of sustainable groundwater use than government-imposed regulation. Our coupled model thus offers a platform for testing new schemes promoting cooperation and improved resource use, which can be used as a basis for policy design. Importantly, we hope to raise awareness of agent-based modelling as

  20. Synthesis, molecular modeling and structural characterization of vanillin derivatives as antimicrobial agents

    NASA Astrophysics Data System (ADS)

    Sun, Juan; Yin, Yong; Sheng, Gui-Hua; Yang, Zhi-Bo; Zhu, Hai-Liang

    2013-05-01

    Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, 1H NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research.

  1. Analyzing the Validity of Relationship Banking through Agent-based Modeling

    NASA Astrophysics Data System (ADS)

    Nishikido, Yukihito; Takahashi, Hiroshi

    This article analyzes the validity of relationship banking through agent-based modeling. In the analysis, we especially focus on the relationship between economic conditions and both lenders' and borrowers' behaviors. As a result of intensive experiments, we made the following interesting findings: (1) Relationship banking contributes to reducing bad loan; (2) relationship banking is more effective in enhancing the market growth compared to transaction banking, when borrowers' sales scale is large; (3) keener competition among lenders may bring inefficiency to the market.

  2. Strategy Space Exploration of a Multi-Agent Model for the Labor Market

    NASA Astrophysics Data System (ADS)

    de Grande, Pablo; Eguia, Manuel

    We present a multi-agent system where typical labor market mechanisms emerge. Based on a few simple rules, our model allows for different interpretative paradigms to be represented and for different scenarios to be tried out. We thoroughly explore the space of possible strategies both for those unemployed and for companies and analyze the trade-off between these strategies regarding global social and economical indicators.

  3. Holistic flood risk assessment using agent-based modelling: the case of Sint Maarten Island

    NASA Astrophysics Data System (ADS)

    Abayneh Abebe, Yared; Vojinovic, Zoran; Nikolic, Igor; Hammond, Michael; Sanchez, Arlex; Pelling, Mark

    2015-04-01

    Floods in coastal regions are regarded as one of the most dangerous and harmful disasters. Though commonly referred to as natural disasters, coastal floods are also attributable to various social, economic, historical and political issues. Rapid urbanisation in coastal areas combined with climate change and poor governance can lead to a significant increase in the risk of pluvial flooding coinciding with fluvial and coastal flooding posing a greater risk of devastation in coastal communities. Disasters that can be triggered by hydro-meteorological events are interconnected and interrelated with both human activities and natural processes. They, therefore, require holistic approaches to help understand their complexity in order to design and develop adaptive risk management approaches that minimise social and economic losses and environmental impacts, and increase resilience to such events. Being located in the North Atlantic Ocean, Sint Maarten is frequently subjected to hurricanes. In addition, the stormwater catchments and streams on Sint Maarten have several unique characteristics that contribute to the severity of flood-related impacts. Urban environments are usually situated in low-lying areas, with little consideration for stormwater drainage, and as such are subject to flash flooding. Hence, Sint Maarten authorities drafted policies to minimise the risk of flood-related disasters on the island. In this study, an agent-based model is designed and applied to understand the implications of introduced policies and regulations, and to understand how different actors' behaviours influence the formation, propagation and accumulation of flood risk. The agent-based model built for this study is based on the MAIA meta-model, which helps to decompose, structure and conceptualize socio-technical systems with an agent-oriented perspective, and is developed using the NetLogo simulation environment. The agents described in this model are households and businesses, and

  4. Application of a high surface area solid-phase microextraction air sampling device: collection and analysis of chemical warfare agent surrogate and degradation compounds.

    PubMed

    Stevens, Michael E; Tipple, Christopher A; Smith, Philip A; Cho, David S; Mustacich, Robert V; Eckenrode, Brian A

    2013-09-17

    This work examines a recently improved, dynamic air sampling technique, high surface area solid-phase microextraction (HSA-SPME), developed for time-critical, high-volume sampling and analysis scenarios. The previously reported HSA-SPME sampling device, which provides 10-fold greater surface area compared to commercially available SPME fibers, allowed for an increased analyte uptake per unit time relative to exhaustive sampling through a standard sorbent tube. This sampling device has been improved with the addition of a type-K thermocouple and a custom heater control circuit for direct heating, providing precise (relative standard deviation ∼1%) temperature control of the desorption process for trapped analytes. Power requirements for the HSA-SPME desorption process were 30-fold lower than those for conventional sorbent-bed-based desorption devices, an important quality for a device that could be used for field analysis. Comparisons of the HSA-SPME device when using fixed sampling times for the chemical warfare agent (CWA) surrogate compound, diisopropyl methylphosphonate (DIMP), demonstrated that the HSA-SPME device yielded a greater chromatographic response (up to 50%) relative to a sorbent-bed method. Another HSA-SPME air sampling approach, in which two devices are joined in tandem, was also evaluated for very rapid, low-level, and representative analysis when using discrete sampling times for the compounds of interest. The results indicated that subparts per billion by volume concentration levels of DIMP were detectable with short sampling times (∼15 s). Finally, the tandem HSA-SPME device was employed for the headspace sampling of a CWA degradation compound, 2-(diisopropylaminoethyl) ethyl sulfide, present on cloth material, which demonstrated the capability to detect trace amounts of a CWA degradation product that is estimated to be less volatile than sarin. The rapid and highly sensitive detection features of this device may be beneficial in decision

  5. Transalkylation reactions in fossil fuels and related model compounds

    SciTech Connect

    Farcasiu, M.; Forbus, T.R.; LaPierre, R.B.

    1983-02-01

    The alkyl substituents of high molecular weight polycyclic aromatic constituents of petroleum residues are transferable to exogenous monocyclic aromatics (benzene, toluene, o-xylene, etc.) by acid catalyzed (CF/sub 3/SO/sub 3/H) Friedel Crafts transalkylation. Analysis (GC-MS) of the volatile alkylated monocyclic aromatic products provides a method for the determination of the alkyl group content/structure of the starting fossil fuel mixture. Both model systems, using alkylated naphthalenes, phenanthrenes, pyrenes and dibenzothiophenes and demineralized shale oil or petroleum resid were studied. The model studies (alkyl chain length 2-10 carbons) revealed the following reaction pathways to predominate: (1) transalkylation rates/equilibria are independent of chain length; (2) n-alkyl groups are transfered without rearrangement or fragmentation; (3) reaction rate depends upon the aromatic moiety; (4) formation of dixylylmethanes via benzyl carbenium ions is significant (12 to 25% of product; and (5) significant minor products at longer reaction times are alkyl tetralins, tetralins, napthalenes and alkylated acceptors having a chain length reduced by (-CH/sub 2/-)/sub 4/.

  6. Vascular effects induced by anti-VEGF agents in the CAM model: effect of the DMSO

    NASA Astrophysics Data System (ADS)

    Nowak-Sliwinska, Patrycja; Ballini, Jean-Pierre; van den Bergh, Hubert; Wagnières, Georges

    2009-06-01

    The chicken embryo's chorioallantoic membrane (CAM) is widely used as an in vivo model to study the vascular effects induced by agents administrated topically or intravenously. Hence, in the vascular plexus of this respiratory membrane, angiogenic and anti-angiogenic agents, as well as phototoxic effects have been studied. The main goal of this study was to characterize the capillary network of the CAM after topical administration of dimethyl sulfoxid (DMSO), a frequently used solvent of lipophylic drugs, including potent anti-VEGF agents. The CAM capillaries were observed between days 8 and 9 of the embryo development, with an epi-fluorescence microscope equipped with a sensitive camera by intravenous injection of a fluorescent agent and a non-fluorescing absorber (in the extra-embryonic cavity) to screen the tissue background fluorescence. The fluorescence images of the CAM vasculature were then processed in order to obtain a skeleton of the vessels and capillaries. This was done to quantify descriptors such as the number of branching points/mm2, the mean area value of the vessels network meshes, and the mean of the 3rd quartile of the histogram of these meshes, were then extracted. Our results demonstrate that the topical administration of an aqueous solution of 20 μl of DMSO at concentrations equal or larger than 0.1% turned out to modify the capillary network morphology in a dose-dependent manner as compared to the control (20 μl of 0.9% NaCl).

  7. Fluorescent and scattering contrast agents in a mouse model of colorectal cancer

    NASA Astrophysics Data System (ADS)

    Winkler, Amy M.; Rice, Photini F. S.; Troutman, Timothy S.; Backer, Marina V.; Backer, Joseph M.; Drezek, Rebekah A.; Romanowski, Marek; Barton, Jennifer K.

    2008-02-01

    In previous work we have demonstrated the utility of laser-induced fluorescence (LIF) and optical coherence tomography (OCT) to identify adenoma in mouse models of colorectal cancer with high sensitivity and specificity. However, improved sensitivity to early disease, as well as the ability to distinguish confounders (e.g. fecal contamination, natural variations in mucosal thickness), is desired. In this study, we investigated the signal enhancement of fluorescent and scattering contrast agents in the colons of AOM-treated mice. The fluorescent tracer scVEGF/Cy, targeted to receptors for vascular endothelial growth factor, was visualized on a dual modality OCT/LIF endoscopic system with 1300-nm center wavelength OCT source and 635-nm LIF excitation. Scattering agents were tested with an 890-nm center wavelength endoscopic OCT system. Agents included nanoshells, 120-nm in diameter, and nanorods, 20-nm in diameter by 80-nm in length. Following imaging, colons were excised. Tissue treated with fluorophore was imaged on an epifluorescence microscope. Histological sections were obtained and stained with H&E and silver enhancer to verify disease and identify regions of gold uptake, respectively. Non-specific signal enhancement was observed with the scattering contrast agents. Specificity for adenoma was seen with the scVEGF/Cy dye.

  8. An Agent-Based Modeling Framework and Application for the Generic Nuclear Fuel Cycle

    NASA Astrophysics Data System (ADS)

    Gidden, Matthew J.

    Key components of a novel methodology and implementation of an agent-based, dynamic nuclear fuel cycle simulator, Cyclus , are presented. The nuclear fuel cycle is a complex, physics-dependent supply chain. To date, existing dynamic simulators have not treated constrained fuel supply, time-dependent, isotopic-quality based demand, or fuel fungibility particularly well. Utilizing an agent-based methodology that incorporates sophisticated graph theory and operations research techniques can overcome these deficiencies. This work describes a simulation kernel and agents that interact with it, highlighting the Dynamic Resource Exchange (DRE), the supply-demand framework at the heart of the kernel. The key agent-DRE interaction mechanisms are described, which enable complex entity interaction through the use of physics and socio-economic models. The translation of an exchange instance to a variant of the Multicommodity Transportation Problem, which can be solved feasibly or optimally, follows. An extensive investigation of solution performance and fidelity is then presented. Finally, recommendations for future users of Cyclus and the DRE are provided.

  9. A standard protocol for describing individual-based and agent-based models

    USGS Publications Warehouse

    Grimm, Volker; Berger, Uta; Bastiansen, Finn; Eliassen, Sigrunn; Ginot, Vincent; Giske, Jarl; Goss-Custard, John; Grand, Tamara; Heinz, Simone K.; Huse, Geir; Huth, Andreas; Jepsen, Jane U.; Jorgensen, Christian; Mooij, Wolf M.; Muller, Birgit; Pe'er, Guy; Piou, Cyril; Railsback, Steven F.; Robbins, Andrew M.; Robbins, Martha M.; Rossmanith, Eva; Ruger, Nadja; Strand, Espen; Souissi, Sami; Stillman, Richard A.; Vabo, Rune; Visser, Ute; DeAngelis, Donald L.

    2006-01-01

    Simulation models that describe autonomous individual organisms (individual based models, IBM) or agents (agent-based models, ABM) have become a widely used tool, not only in ecology, but also in many other disciplines dealing with complex systems made up of autonomous entities. However, there is no standard protocol for describing such simulation models, which can make them difficult to understand and to duplicate. This paper presents a proposed standard protocol, ODD, for describing IBMs and ABMs, developed and tested by 28 modellers who cover a wide range of fields within ecology. This protocol consists of three blocks (Overview, Design concepts, and Details), which are subdivided into seven elements: Purpose, State variables and scales, Process overview and scheduling, Design concepts, Initialization, Input, and Submodels. We explain which aspects of a model should be described in each element, and we present an example to illustrate the protocol in use. In addition, 19 examples are available in an Online Appendix. We consider ODD as a first step for establishing a more detailed common format of the description of IBMs and ABMs. Once initiated, the protocol will hopefully evolve as it becomes used by a sufficiently large proportion of modellers.

  10. Experimental and computer graphics simulation analyses of the DNA interaction of 1,8-bis-(2-diethylaminoethylamino)-anthracene-9,10-dione, a compound modelled on doxorubicin.

    PubMed

    Islam, S A; Neidle, S; Gandecha, B M; Brown, J R

    1983-09-15

    The crystal structure of the anthraquinone derivative 1,8-bis-(2-diethylaminoethylamino)-anthracene-9,10-dione has been established. This compound was prepared as a potential DNA-intercalating agent based on the proven intercalators doxorubicin and mitoxantrone. Its DNA-binding properties have been examined experimentally by spectroscopic, thermal denaturation and ccc-DNA unwinding techniques: the results are consistent with an intercalative mode of binding to DNA. Computer graphics stimulation of the intercalative docking of this compound into the self-complementary dimer of d(CpG) has provided a minimum energy geometrical arrangement for the bound drug in the intercalation site comparable to that for proflavine when intercalated into the same d(CpG) model system. Entry of the compound into the site can only occur via the major groove.

  11. A model for ultrasound absorption and dispersion in dilute suspensions of nanometric contrast agents.

    PubMed

    Coulouvrat, François; Thomas, Jean-Louis; Astafyeva, Ksenia; Taulier, Nicolas; Conoir, Jean-Marc; Urbach, Wladimir

    2012-12-01

    Ultrasound dispersion and absorption are examined in dilute suspensions of contrast agents of nanometric size, with a typical radius around 100 nm. These kinds of contrast agents are designed for targeted delivery of drugs for cancer treatment. Compared to standard contrast agents used for imaging, particles are of smaller size to pass through the endothelial barrier, their shell, made up of biocompatible polymer, is stiffer to undergo a longer lifetime, and they have a liquid core instead of a gaseous one. Ultrasound propagation in dilute suspension is modeled by combining two modes for particle oscillations. The first one is a dilatational mode assuming an incompressible shell with a rheological behavior of Kelvin-Voigt or Maxwell type. The second one is a translational mode induced by visco-inertial interaction with the ambient fluid. The relative importance of these two modes of interaction on both dispersion and absorption is quantified and analyzed for a model system and for two radii (75 and 150 nm) and the two rheological models. The influence of shell parameters (Young modulus, viscosity, and relative thickness) is finally discussed.

  12. Buying on margin, selling short in an agent-based market model

    NASA Astrophysics Data System (ADS)

    Zhang, Ting; Li, Honggang

    2013-09-01

    Credit trading, or leverage trading, which includes buying on margin and selling short, plays an important role in financial markets, where agents tend to increase their leverages for increased profits. This paper presents an agent-based asset market model to study the effect of the permissive leverage level on traders’ wealth and overall market indicators. In this model, heterogeneous agents can assume fundamental value-converging expectations or trend-persistence expectations, and their effective demands of assets depend both on demand willingness and wealth constraints, where leverage can relieve the wealth constraints to some extent. The asset market price is determined by a market maker, who watches the market excess demand, and is influenced by noise factors. By simulations, we examine market results for different leverage ratios. At the individual level, we focus on how the leverage ratio influences agents’ wealth accumulation. At the market level, we focus on how the leverage ratio influences changes in the asset price, volatility, and trading volume. Qualitatively, our model provides some meaningful results supported by empirical facts. More importantly, we find a continuous phase transition as we increase the leverage threshold, which may provide a further prospective of credit trading.

  13. Combining agent-based modeling and life cycle assessment for the evaluation of mobility policies.

    PubMed

    Florent, Querini; Enrico, Benetto

    2015-02-01

    This article presents agent-based modeling (ABM) as a novel approach for consequential life cycle assessment (C-LCA) of large scale policies, more specifically mobility-related policies. The approach is validated at the Luxembourgish level (as a first case study). The agent-based model simulates the car market (sales, use, and dismantling) of the population of users in the period 2013-2020, following the implementation of different mobility policies and available electric vehicles. The resulting changes in the car fleet composition as well as the hourly uses of the vehicles are then used to derive consistent LCA results, representing the consequences of the policies. Policies will have significant environmental consequences: when using ReCiPe2008, we observe a decrease of global warming, fossil depletion, acidification, ozone depletion, and photochemical ozone formation and an increase of metal depletion, ionizing radiations, marine eutrophication, and particulate matter formation. The study clearly shows that the extrapolation of LCA results for the circulating fleet at national scale following the introduction of the policies from the LCAs of single vehicles by simple up-scaling (using hypothetical deployment scenarios) would be flawed. The inventory has to be directly conducted at full scale and to this aim, ABM is indeed a promising approach, as it allows identifying and quantifying emerging effects while modeling the Life Cycle Inventory of vehicles at microscale through the concept of agents.

  14. Combining agent-based modeling and life cycle assessment for the evaluation of mobility policies.

    PubMed

    Florent, Querini; Enrico, Benetto

    2015-02-01

    This article presents agent-based modeling (ABM) as a novel approach for consequential life cycle assessment (C-LCA) of large scale policies, more specifically mobility-related policies. The approach is validated at the Luxembourgish level (as a first case study). The agent-based model simulates the car market (sales, use, and dismantling) of the population of users in the period 2013-2020, following the implementation of different mobility policies and available electric vehicles. The resulting changes in the car fleet composition as well as the hourly uses of the vehicles are then used to derive consistent LCA results, representing the consequences of the policies. Policies will have significant environmental consequences: when using ReCiPe2008, we observe a decrease of global warming, fossil depletion, acidification, ozone depletion, and photochemical ozone formation and an increase of metal depletion, ionizing radiations, marine eutrophication, and particulate matter formation. The study clearly shows that the extrapolation of LCA results for the circulating fleet at national scale following the introduction of the policies from the LCAs of single vehicles by simple up-scaling (using hypothetical deployment scenarios) would be flawed. The inventory has to be directly conducted at full scale and to this aim, ABM is indeed a promising approach, as it allows identifying and quantifying emerging effects while modeling the Life Cycle Inventory of vehicles at microscale through the concept of agents. PMID:25587896

  15. Agent-Based Model with Asymmetric Trading and Herding for Complex Financial Systems

    PubMed Central

    Chen, Jun-Jie; Zheng, Bo; Tan, Lei

    2013-01-01

    Background For complex financial systems, the negative and positive return-volatility correlations, i.e., the so-called leverage and anti-leverage effects, are particularly important for the understanding of the price dynamics. However, the microscopic origination of the leverage and anti-leverage effects is still not understood, and how to produce these effects in agent-based modeling remains open. On the other hand, in constructing microscopic models, it is a promising conception to determine model parameters from empirical data rather than from statistical fitting of the results. Methods To study the microscopic origination of the return-volatility correlation in financial systems, we take into account the individual and collective behaviors of investors in real markets, and construct an agent-based model. The agents are linked with each other and trade in groups, and particularly, two novel microscopic mechanisms, i.e., investors’ asymmetric trading and herding in bull and bear markets, are introduced. Further, we propose effective methods to determine the key parameters in our model from historical market data. Results With the model parameters determined for six representative stock-market indices in the world, respectively, we obtain the corresponding leverage or anti-leverage effect from the simulation, and the effect is in agreement with the empirical one on amplitude and duration. At the same time, our model produces other features of the real markets, such as the fat-tail distribution of returns and the long-term correlation of volatilities. Conclusions We reveal that for the leverage and anti-leverage effects, both the investors’ asymmetric trading and herding are essential generation mechanisms. Among the six markets, however, the investors’ trading is approximately symmetric for the five markets which exhibit the leverage effect, thus contributing very little. These two microscopic mechanisms and the methods for the determination of the key

  16. Agent-based modeling of malaria vectors: the importance of spatial simulation

    PubMed Central

    2014-01-01

    Background The modeling of malaria vector mosquito populations yields great insight into drivers of malaria transmission at the village scale. Simulation of individual mosquitoes as “agents” in a distributed, dynamic model domain may be greatly beneficial for simulation of spatial relationships of vectors and hosts. Methods In this study, an agent-based model is used to simulate the life cycle and movement of individual malaria vector mosquitoes in a Niger Sahel village, with individual simulated mosquitoes interacting with their physical environment as well as humans. Various processes that are known to be epidemiologically important, such as the dependence of parity on flight distance between developmental habitat and blood meal hosts and therefore spatial relationships of pools and houses, are readily simulated using this modeling paradigm. Impacts of perturbations can be evaluated on the basis of vectorial capacity, because the interactions between individuals that make up the population- scale metric vectorial capacity can be easily tracked for simulated mosquitoes and human blood meal hosts, without the need to estimate vectorial capacity parameters. Results As expected, model results show pronounced impacts of pool source reduction from larvicide application and draining, but with varying degrees of impact depending on the spatial relationship between pools and human habitation. Results highlight the importance of spatially-explicit simulation that can model individuals such as in an agent-based model. Conclusions The impacts of perturbations on village scale malaria transmission depend on spatial locations of individual mosquitoes, as well as the tracking of relevant life cycle events and characteristics of individual mosquitoes. This study demonstrates advantages of using an agent-based approach for village-scale mosquito simulation to address questions in which spatial relationships are known to be important. PMID:24992942

  17. Modeling the surface chemistry of biomass model compounds on oxygen-covered Rh(100).

    PubMed

    Caglar, B; Niemantsverdriet, J W Hans; Weststrate, C J Kees-Jan

    2016-08-24

    Rhodium-based catalysts are potential candidates to process biomass and serve as a representation of the class of noble metal catalysts for biomass-related processes. Biomass can be processed in aqueous media (hydrolysis and aqueous phase reforming), and in this case the surface chemistry involves hydroxyl (OH) species. In our study this was modelled by the presence of pre-adsorbed oxygen. Ethylene glycol, with a hydroxyl group on every carbon atom, serves as a model compound to understand the conversion of biomass derived molecules into desirable chemicals on catalytically active metal surfaces. Ethanol (containing one OH group) serves as a reference molecule for ethylene glycol (containing two OH groups) to understand the interaction of C-OH functionalities with a Rh(100) surface. The surface chemistry of ethylene glycol and ethanol in the presence of pre-adsorbed oxygen on a Rh(100) surface has been studied via temperature programmed reaction spectroscopy (TPRS) and reflection absorption infrared spectroscopy (RAIRS) using various coverages of O(ad) and ethylene glycol and ethanol. Pre-adsorbed oxygen alters the decomposition chemistry of both compounds, thereby affecting the product distribution. Under an oxygen-lean condition, the selectivity to produce methane from ethanol is enhanced significantly (4.5-fold with respect to that obtained on the oxygen-free surface). For ethylene glycol, oxygen-lean conditions promote the formation of formaldehyde, with 10-15% selectivity. In addition, with Oad present the fraction of molecules that decompose on the surface increases 2-fold for ethanol and 1.5-fold for ethylene glycol, due to fast O-H bond activation by pre-adsorbed oxygen. Under oxygen-rich conditions, the decomposition products are mainly oxidized to carbon dioxide and water for both molecules. In this condition, the promotion effect provided by adsorbed oxygen for the dissociative adsorption of ethanol and ethylene glycol is reduced due to the site blocking

  18. Approach and development strategy for an agent-based model of economic confidence.

    SciTech Connect

    Sprigg, James A.; Pryor, Richard J.; Jorgensen, Craig Reed

    2004-08-01

    We are extending the existing features of Aspen, a powerful economic modeling tool, and introducing new features to simulate the role of confidence in economic activity. The new model is built from a collection of autonomous agents that represent households, firms, and other relevant entities like financial exchanges and governmental authorities. We simultaneously model several interrelated markets, including those for labor, products, stocks, and bonds. We also model economic tradeoffs, such as decisions of households and firms regarding spending, savings, and investment. In this paper, we review some of the basic principles and model components and describe our approach and development strategy for emulating consumer, investor, and business confidence. The model of confidence is explored within the context of economic disruptions, such as those resulting from disasters or terrorist events.

  19. Group 11 Metal Compounds with Tripodal Bis(imidazole) Thioether Ligands. Applications as Catalysts in the Oxidation of Alkenes and as Antimicrobial Agents

    PubMed Central

    Liu, Fangwei; Anis, Reema; Hwang, Eunmi; Ovalle, Rafael; Varela-Ramírez, Armando; Aguilera, Renato J.; Contel, María

    2011-01-01

    New group 11 metal complexes have been prepared using the previously described tripodal bis(imidazole) thioether ligand (N-methyl-4,5-diphenyl-2-imidazolyl)2C(OMe)C(CH3)2S(tert-Bu) ({BITOMe,StBu}, 2). The pincer ligand offers a N2S donor atom set that can be used to coordinate the group 11 metals in different oxidation states [AuI, AuIII, AgI, CuI and CuII]. Thus the new compounds [Au{BITOMe,StBu}Cl][AuCl4]2 (3), [Au{BITOMe,StBu}Cl] (4), [Ag{BITOMe,StBu}X] (X = OSO2CF3 − 5, PF6 − 6) and [Cu{BITOMe,StBu}Cl2] (7) have been synthesized from reaction of 2 with the appropriate metal precursors, and characterized in solution. While attempting characterization in the solid state of 3, single crystals of the neutral dinuclear mixed AuIII-AuI species [Au2{BITOMe,S}Cl3] (8) were obtained and its crystal structure was determined by X-ray diffraction studies. The structure shows a AuIII center coordinated to the pincer ligand through one N and the S atom. The soft AuI center coordinates to the ligand through the same S atom that has lost the tert-butyl group, thus becoming a thiolate ligand. The short distance between the AuI–AuIII atoms (3.383 Å) may indicate a weak metal-metal interaction. Complexes 2–7 and the previously described CuI compound [Cu{BITOMe,StBu}]PF6 (9) have been evaluated in the oxidation of biphenyl ethylene with tert-butyl hydrogen peroxide (TBHP) as the oxidant. Results have shown that the AuI and AgI complexes 4 and 6 (at 10 mol % loading) are the more active catalysts in this oxidative cleavage. The antimicrobial activity of compounds 2–5, 7 and 9 against Gram-positive and Gram-negative bacteria and yeast has also been evaluated. The new gold and silver compounds display moderate to high antibacterial activity, while the copper derivatives are mostly inactive. The gold and silver complexes were also potent against fungi. Their cytotoxic properties have been analyzed in vitro utilizing HeLa human cervical carcinoma cells. The compounds

  20. Docking studies for screening anticancer compounds of Azadirachta indica using Saccharomyces cerevisiae as model system

    PubMed Central

    Krishnamoorthy, M; Balakrishnan, Reena

    2014-01-01

    Introduction: Plants have a long history of use in the treatment of cancer. Plant-derived compounds have played an important role in the development of several clinically useful anticancer agents. In the recent years, more emphasis has been placed on identifying plant-derived compounds that can be used as an effective treatment for life-threatening diseases such as cancer. Cancer is a disease where there is abnormal cell proliferation. The proliferation of the cancer cells are restrained by cdk/cyclin complexes, which control the normal process of cell cycle. Materials and Method: The current study involves the investigation of the anticancer property of the chemical compounds present in the leaves of Azadirachta indica by performing docking studies with the cell cycle control protein using Arguslab. Result: The compounds were docked with the cdk1 protein to identify suitable inhibitors against the protein function. Conclusion: The study were conducted on yeast Cdk protein, because these proteins showed homology with the human Cdks PMID:24678207