First-Principles Study of the Effect of Organic Ligands on the Crystal Structure of CdS Nanoparticles

We show with the aid of first-principles electronic structure calculations that suitable choice of the capping ligands may be an important control parameter for crystal structure engineering of nanoparticles. Our calculations on CdS nanocrystals reveal that the binding energy of model trioctylphosphine molecules on the (001) facets of zincblende nanocrystals is larger compared to that on wurtzite facets. Similarly, the binding energy of model cis-oleic acid is found to be dominant for the (10 (1) over bar0) facets of wurtzite structure. As a consequence, trioctylphosphine as a capping agent stabilizes the zincblende structure while cis-oleic acid stabilizes the wurtzite phase by influencing the surface energy, which has a sizable contribution to the energetics of a nanocrystal. Our detailed analysis suggests that the binding of molecules on the nanocrystalline facets depends on the surface topology of the facets, the coordination of the surface atoms where the capping molecule is likely to attach, and the conformation of the capping molecule.

A versatile resolving agent for diffusion edited separation of enantiomers, complex mixtures and constitutional isomers

The study is the first report of the utilization of a crown ether as a new and versatile resolving agent for the diffusion edited separation of enantiomers, complex mixtures and constitutional isomers. As a consequence of different binding affinities of enantiomers of a chiral molecule and individual components of the complex mixtures with the crown ether, the molecules diffuse at different rates. The enhanced separation achieved due to matrix assisted diffusion permitted their separation in the diffusion dimension. The generality and wide utility of the new resolving agent and the methodology are demonstrated on diverse examples, such as an organic chiral molecule, constitutional isomers and complex mixture of molecules possessing different functional groups that possess nearly identical molecular weights.

Synthesis and characterization of Fe- and Co-based ferrite nanoparticles and study of the T-1 and T-2 relaxivity of chitosan-coated particles

In pursuit of newer and more effective contrast agents for magnetic resonance imaging, we report in this article the use of biocompatible chitosan-coated ferrite nanoparticles of different kinds with a view to determine their potential applications as the contrast agents in the field of nuclear magnetic resonance. The single-phase ferrite particles were synthesized by chemical co-precipitation (CoFe2O4 and Fe3O4) and by applying ultrasonic vibration (CoFe2O4 and Co0.8Zn0.2Fe2O4). Although magnetic anisotropy of CoFe2O4 nanoparticle leads to finite coercivity even for nanoensembles, it has been reduced significantly to a minimum level by applying ultrasonic vibration. Fe3O4 synthesized by chemical co-precipitation yielded particles which already possess negligible coercivity and remanence. Substitution of Co by Zn in CoFe2O4 increases the magnetization significantly with a small increase in coercivity and remanence. Particles synthesized by the application of ultrasonic vibration leads to the higher values of T-2 relaxivities than by chemical coprecipitation. We report that the T-2 relaxivities of these particles are of two orders of magnitude higher than corresponding T-1 relaxivities. Thus, these particles are evidently suitable as contrast agent for T-2 weighted MR images.

Discrimination of alpha-Amino Acids Using Green Tea Flavonoid (-)-Epigallocatechin Gallate as a Chiral Solvating Agent

We report a special, hitherto-unexplored property of (-)-epigallocatechin gallate (EGCG) as a chiral solvating agent for enantiodiscrimination of alpha-amino acids in the polar solvent DMSO. This phenomenon has been investigated by H-1 NMR spectroscopy. The mechanism of the interaction property of EGCG with alpha-amino acids has been understood as arising out of hydrogen-bonded noncovalent interactions, where the -OH groups of two phenyl rings of EGCG play dominant roles. The conversion of the enantiomeric mixture into diastereomers yielded well-resolved peaks for D and L amino acids permitting the precise measurement of enantiomeric composition. Often one encounters complex situations when the spectra are severely overlapped or partially resolved hampering the testing of enantiopurity and the precise measurement of enantiomeric excess (ee). Though higher concentration of EGCG yielded better discrimination, the use of lower concentration being economical, we have exploited an appropriate 2D NMR experiment in overcoming such problems. Thus, in the present study we have successfully demonstrated the utility of the bioflavonoid (-)-EGCG, a natural product as a chiral solvating agent for the discrimination of large number of alpha-amino acids in a polar solvent DMSO. Another significant advantage of this new chiral sensing agent is that it is a natural product and does not require tedious multistep synthesis unlike many other chiral auxiliaries.

A Novel Anticancer Agent, 8-Methoxypyrimido4 `,5 `: 4,5]thieno(2,3-b) Quinoline-4(3H)-One Induces Neuro 2a Neuroblastoma Cell Death through p53-Dependent, Caspase-Dependent and Independent Apoptotic Pathways

Neuroblastoma is the most common cancer in infants and fourth most common cancer in children. Despite recent advances in cancer treatments, the prognosis of stage-IV neuroblastoma patients continues to be dismal which warrant new pharmacotherapy. A novel tetracyclic condensed quinoline compound, 8-methoxypyrimido 4 `,5 `: 4,5] thieno(2,3-b) quinoline-4(3H)-one (MPTQ) is a structural analogue of an anticancer drug ellipticine and has been reported to posses anticancer property. Study on MPTQ on neuroblastoma cells is very limited and mechanisms related to its cytotoxicity on neuroblastoma cells are completely unknown. Here, we evaluated the anticancer property of MPTQ on mouse neuro 2a and human SH-SY5Y neuroblastoma cells and investigated the mechanisms underlying MPTQ-mediated neuro 2a cell death. MPTQ-mediated neuro 2a and SH-SY5Y cell deaths were found to be dose and time dependent. Moreover, MPTQ induced cell death reached approximately 99.8% and 90% in neuro 2a and SH-SY5Y cells respectively. Nuclear oligonucleosomal DNA fragmentation and Terminal dUTP Nick End Labelling assays indicated MPTQ-mediated neuro 2a cell death involved apoptosis. MPTQ-mediated apoptosis is associated with increased phosphorylation of p53 at Ser15 and Ser20 which correlates with the hyperphosphorylation of Ataxia-Telangiectasia mutated protein (ATM). Immunocytochemical analysis demonstrated the increased level of Bax protein in MPTQ treated neuro 2a cells. MPTQ-mediated apoptosis is also associated with increased activation of caspase-9, -3 and -7 but not caspase-2 and -8. Furthermore, increased level of caspase-3 and cleaved Poly ( ADP Ribose) polymerase were observed in the nucleus of MPTQ treated neuro 2a cells, suggesting the involvement of caspase-dependent intrinsic but not extrinsic apoptotic pathway. Increased nuclear translocation of apoptosis inducing factor suggests additional involvement of caspase-independent apoptosis pathway in MPTQ treated neuro 2a cells. Collectively, MPTQ-induced neuro 2a cell death is mediated by ATM and p53 activation, and Bax-mediated activation of caspase-dependent and caspase-independent mitochondrial apoptosis pathways.

Sustaining cooperation on networks: an analytical study based on evolutionary game theory

We analytically study the role played by the network topology in sustaining cooperation in a society of myopic agents in an evolutionary setting. In our model, each agent plays the Prisoner's Dilemma (PD) game with its neighbors, as specified by a network. Cooperation is the incumbent strategy, whereas defectors are the mutants. Starting with a population of cooperators, some agents are switched to defection. The agents then play the PD game with their neighbors and compute their fitness. After this, an evolutionary rule, or imitation dynamic is used to update the agent strategy. A defector switches back to cooperation if it has a cooperator neighbor with higher fitness. The network is said to sustain cooperation if almost all defectors switch to cooperation. Earlier work on the sustenance of cooperation has largely consisted of simulation studies, and we seek to complement this body of work by providing analytical insight for the same. We find that in order to sustain cooperation, a network should satisfy some properties such as small average diameter, densification, and irregularity. Real-world networks have been empirically shown to exhibit these properties, and are thus candidates for the sustenance of cooperation. We also analyze some specific graphs to determine whether or not they sustain cooperation. In particular, we find that scale-free graphs belonging to a certain family sustain cooperation, whereas Erdos-Renyi random graphs do not. To the best of our knowledge, ours is the first analytical attempt to determine which networks sustain cooperation in a population of myopic agents in an evolutionary setting.

Synthesis, Characterization, and Nuclear Magnetic Resonance Study of Chitosan-Coated Mn1-xZnxFe2O4 Nanocrystals

Ultra-fine crystallites of Mn1-xZnxFe2O4 series (0 <= x <= 1) were synthesized through wet chemical co- precipitation method followed by calcination at 200 degrees C for 4 hours. Formation of ferrites was confirmed by X-ray diffraction, TEM selected area diffraction (SAD) and Fourier Transform Infra-red Spectroscopy (FTIR). Nanocrystallites of different compositions in the series were coated with biocompatible chitosan in order to investigate their possible application as contrast agent for magnetic resonance imaging (MRI). Chitosan coating examined by FTIR, revealed a strong bonding of chitosan molecules to the surface of the ferrite nanocrystallites. Spin-spin, tau(2) relaxivities of nuclear spins of hydrogen protons of the solutions for different ferrites were measured from concentration dependence of relaxation time by nuclear magnetic resonance (NMR). All the compositions of Mn1-xZnxFe2O4 series possess higher values of tau(2) relaxivity thus making them suitable as contrast agents for tau(2) weighted imaging by MRI.

The design of an agent for modelling supply chain network dynamics

A useful insight into managerial decision making can be found from simulation of business systems, but existing work on simulation of supply chain behaviour has largely considered non-competitive chains. Where competitive agents have been examined, they have generally had a simple structure and been used for fundamental examination of stability and equilibria rather than providing practical guidance to managers. In this paper, a new agent for the study of competitive supply chain network dynamics is proposed. The novel features of the agent include the ability to select between competing vendors, distribute orders preferentially among many customers, manage production and inventory, and determine price based on competitive behaviour. The structure of the agent is related to existing business models and sufficient details are provided to allow implementation. The agent is tested to demonstrate that it recreates the main results of the existing modelling and management literature on supply chain dynamics. A brief exploration of competitive dynamics is given to confirm that the proposed agent can respond to competition. The results demonstrate that overall profitability for a supply chain network is maximised when businesses operate collectively. It is possible for an individual business to achieve higher profits by adopting a more competitive stance, but the consequence of this is that the overall profitability of the network is reduced. The agent will be of use for a broad range of studies on the long-run effect of management decisions on their network of suppliers and customers.

Compatibility of Glyphosate with Galerucella calmariensis; a Biological Control Agent for Purple Loosestrife (Lythrum salicaria)

By integrating Galerucella calmariensis with glyphosate there is potential to achieve both immediate and sustained control of purple loosestrife (Lythrum salicaria). The objective of this study was to determine the compatibility of glyphosate on the oviposition and survival of adult G. Calmariensis and on the ability of G. calmariensis third instar larvae to pupate to teneral adults. Our results revealed glyphosate (formulated as Roundup) at a concentration of 2% (2.43L/acre) and 4% solution (4.86 L/acre) had no impact on the ability of G. calmariensis third instar larvae to pupate to new generation adults. To examine the effect of a 2% solution of glyphosate on adult G. calmariensis oviposition and survival, adults were randomly divided between a direct contact group (adults sprayed directly), an indirect contact group (host plants with adults were sprayed), and a control group. Our results revealed that glyphosate does not impact G. calmariensis oviposition or adult survival. The results of this study indicate that G. calmariensis is compatible with glyphosate indicating that further field studies examining integrated control strategies for purple loosestrife are warranted.

A study of measures of population density and of concentration of fishing effort in the fishery for yellowfin tuna, Neothunnus macropterus, in the Eastern Tropical Pacific Ocean, from 1951 to 1956

ENGLISH: This study shows how the catch and effort statistics, from 1951 to 1956, of the fishery for yellowfin tuna, Neothunnus macropterus, in the Eastern Tropical Pacific Ocean, have been used to compute: (i) two indices of average population density; (ii) an index of concentration of effort on areas of greatest density of available yellowfin. These three indices were then used to determine: (i) quarterly and annual variation in each of them; (ii) the relationship between the two indices of density; (iii) the relationship of each of the indices to the number of exploited one-degree rectangles. To remove extreme sampling variation at low levels of effort, the data from all one-degree rectangles subjected to less than five logged days' fishing in a quarter were eliminated, and the computations were repeated for comparison with those of the original data. SPANISH: Este estudio da a conocer cómo las estadísticas sobre la pesca y el esfuerzo de pesca de la pesquería del atún aleta amarilla, Neothunnus macropterus, en el Océano Pacífico Oriental Tropical, durante 1951 a 1956, han servido para computar: (i) dos índices del promedio de la densidad de la población; (ií) un índice de la concentración del esfuerzo en las áreas de mayor densidad de atún aleta amarilla disponible. Estos tres índices han sido luego usados para determinar: (i) la variación trimestral y anual en cada uno de ellos; (ií) la relación entre los dos índices de densidad; (iii) la relación de cada uno de los índices con el número de rectángulos de un grado explotados. Para evitar la extrema variación del muestreo a bajos niveles de esfuerzo, se eliminaron los datos de todos los rectángulos de un grado sujetos a menos de cinco días de actividad pesquera durante un trimestre según los registros de los cuadernos de bitácora, y las computaciones se repitieron para compararlas con las de los datos originales.