On the action of population density in the population fluctuation of the flour moth,Ephestia cautella

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Contributions from the Entomological Laboratory, Kyoto University, No. 228.     

The effect of population density on the growth of an animal population

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Contribution from the Department of Fisheries, Kyoto University.

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Contribution from the Entomological Laboratory, Kyoto University, No. 201.     

Population fluctuation in the system of host-parasite interaction

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Contributions from the Entomological Laboratory, Kyoto University, No. 226.     

ADMET Properties,Database Screening,Molecular Dynamics,Density Functional,and Docking Studies Of Novel Potential Anti-Cancer Compounds

Abstract

Database screening was performed in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. One new ligand was selected among the top solutions and optimized at the B3LYP/6–31G* level, yielding also NBO (Natural Bond Order) charges. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The stability as well as the main protein-ligand contacts of our proposed novel ligand as well as the crystallographic RAR ligand was investigated by molecular dynamics. The ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties as well as the parameters of the Rule of Five were investigated. The result of this work is compared with a crystallographic ligand of RAR. Our novel proposed anti-cancer ligand indicates hydrophobic interactions and strong polar interactions with the receptor.     

Molecular-Dynamics Simulations for the Density Autocorrelation Function in a Supercooled Fluid Phase

Abstract

We have re-calculated the self part of the density autocorrelation function F_s(k, t) (incoherent scattering function) for the binary soft-sphere fluid with a much longer molecular-dynamics (MD) simulation than our previous MD calculations, and with a larger system size (N = 4000) to a longer time window as well as to study a system-size dependence, if it exists. The full density autocorrelation function F(k, t) was also computed. It is found that all F(k, t)'s that we have computed in this work can be fitted over a wide range of time steps (at least over three figures of the decay) by a Williams-Watts stretched exponential function F_s(k, t) = A exp [— (t/t ₀)^β], where A, β and t ₀ are adjustable parameters. Other significant dynamical behaviours were also presented in mean square displacements and non-Gaussian parameters for highly supercooled fluids with N = 4000. The present results are compatible to our previous computations with N = 500, but a significant size dependence is suggested.     

基于资源异质性的四川省医师资源公平性研究

目的 基于医师资源异质性假设对2008—2014年四川省医师资源配置公平性进行探讨研究,为进一步优化医师资源配置提供参考。方法 在对医师数量调整的基础上,运用基尼系数和密度指数从人口、地理和经济3个维度评价医师资源配置的公平性。结果 基层医疗机构医师占比逐年下降;四川省卫生资源密度指数高于全国;调整后,按人口和按地理分布的基尼系数值均变大,表明医师素质差异会影响医师资源配置的人口和地理公平性;而受经济分布的影响较小。结论 在医师资源配置中需考虑医师的素质差异,同时兼顾地理和经济因素。     

The Effects of Grafting of 2-Pyridyl to [Ru(bpy)2(Hpip)]2+ on Acid-Base and DNA-Binding Properties: Experimental and DFT Studies

Abstract

A new Ru(II) complex of [Ru(bpy)₂(Hppip)]²⁺ {bpy = 2,2′-bipyridine; Hppip = 2-(4-(pyridin- 2-yl)phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline} has been synthesized by grafting of 2-pyridyl to parent complex [Ru(bpy)₂(Hpip)]²⁺ {Hppip = 2-(4-phenyl)-1H-imidazo[4,5-f] [1,10]phenanthroline}. The acid-base properties of [Ru(bpy)₂(Hppip)]²⁺ studied by UV-visible and luminescence spectrophotometric pH titrations, revealed off-on-off luminescence switching of [Ru(bpy)₂(Hppip)]²⁺ that was driven by the protonation/deprotonation of the imidazolyl and the pyridyl moieties. The complex was demonstrated to be a DNA intercalator with an intrinsic DNA binding constant of (5.56 ± 0.2) × 10⁵ M^?1 in buffered 50 mM NaCl, as evidenced by UV-visible and luminescence titrations, reverse salt effect, DNA competitive binding with ethidium bromide, steady-state emission quenching by [Fe(CN)₆]^4-, DNA melting experiments and viscosity measurements. The density functional theory method was also used to calculate geometric/electronic structures of the complex in an effort to understand the DNA binding properties. All the studies indicated that the introduction of 2-pyridyl onto Hpip ligand is more favorable for extension of conjugate plane of the main ligand than that of phenyl, and for greatly enhanced ct-DNA binding affinity accordingly.     

Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods

ABSTRACT

In this work, with Ni (110) as a model catalyst surface and CO₂ as an adsorbate, a performance study of Density Functional Theory methods (functionals) is performed. CO being a possible intermediate in CO₂ conversion reactions, binding energies of both, CO₂ and CO, are calculated on the Ni surface and are compared with experimental data. OptPBE-vdW functional correctly predicts CO₂ binding energy on Ni (?62?kJ/mol), whereas CO binding energy is correctly predicted by the rPBE-vdW functional (?138?kJ/mol). The difference in computed adsorption energies by different functionals is attributed to the calculation of gas phase CO₂. Three alternate reaction systems based on a different number of C=O double bonds present in the gas phase molecule are considered to replace CO₂. The error in computed adsorption energy is directly proportional to the number of C=O double bonds present in the gas phase molecule. Additionally, both functionals predict similar carbon–oxygen activation barrier (40?kJ/mol) and equivalent C1s shifts for probe species (?2.6?eV for CCH₃ and +1.5?eV CO₃^?), with respect to adsorbed CO₂. Thus, by including a correction factor of 28?kJ/mol for the computed CO₂ gas phase energy, we suggest using rPBE-vdW functional to investigate CO₂ conversion reactions on different metals.     

Solvent Effects are Important in Elucidating Radical-Scavenging Mechanisms of Antioxidants. A Case Study on Genistein

Abstract

In two recent researches on antioxidant mechanisms of flavonoids and isoflavonoids, quantum chemical method was employed to calculate the proton dissociation energies, the bond dissociation energies and the ionization potentials for the phenols and derived radicals to help determine the radical-scavenging mechanisms. As the solvent effect was left out of consideration, the conclusion drawn from the calculation incurred some controversies. In the current study, we re-calculated the parameters for genistein and its anion by employing a B3LYP/6–311+G(d,p)//6–31G(d,p) method with solvent effect. Accordingly, a more reasonable explanation on the experimentally observed behavior of genistein as a radical scavenger was obtained. Therefore, solvent effect should be considered in the investigation of radical-scavenging mechanisms of antioxidants in polar solvents.     

Assessment of the Effect of Mesh Density on the Material Property Discretisation Within QCT Based FE Models: A Practical Example Using the Implanted Proximal Tibia

A three-dimensional, quantitative computed tomography based finite element model of a proximal implanted tibia was analysed in order to assess the effect of mesh density on material property discretisation and the resulting influence on the predicted stress distribution. The mesh was refined on the contact surfaces (matched meshes) with element sizes of 3, 2, 1.4, 1 and 0.8 mm. The same loading conditions were used in all models (bi-condylar load: 60% medial, 40% lateral). Significant variations were observed in the modulus distributions between the coarsest and finest mesh densities. Poor discretisation of the material properties also resulted in poor correlations of the stresses and risk ratios between the coarsest and finest meshes. Little difference in Young's modulus, von Mises stress and risk ratio distributions were observed between the three finest models; hence, it was concluded that for this particular case an element size of 1.4 mm on the contact surfaces was enough to properly describe the stiffness, stress and risk ratio distributions within the bone. Poor convergence of the material property distribution occurred when the element size was significantly larger than the pixel size of the source CT data. It was concluded that unless there is convergence in the Young's modulus distribution, convergence of the stress field or of other parameters of interest will not occur either.     

Density functional theory molecular modelling,DNA interactions,antioxidant, antimicrobial,anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes

A novel series of bioactive water soluble mixed ligand complexes (1–5) [M^II(L)(phen)AcO]. nH₂O {where M?=?Cu (1) n?=?2; Co (2), Mn (3), Ni (4), n?=?4 and Zn (5) n?=?2} were synthesized from 2-(2-Morpholinoethylimino) methyl)phenol Schiff base ligand (LH), 1, 10-phenanthroline and metal(II) acetate salt in a 1:1:1 stoichiometric ratio and characterized by several spectral techniques. The obtained analytical and spectral data suggest the octahedral geometry around the central metal ion. Density functional theory calculations have been further supportive to explore the optimized structure and chemical reactivity of these complexes from their frontier molecular orbitals. Gel electrophoresis result indicates that complex (1) manifested an excellent DNA cleavage property than others. The observed binding constants with free energy changes by electronic absorption technique and DNA binding affinity values by viscosity measurements for all compounds were found in the following order (1)?>?(2)?>?(4)?>?(5)?>?(3) > (LH). The binding results and thermodynamic parameters are described the intercalation mode. In vitro antioxidant properties disclose that complex (1) divulges high scavenging activity against DPPH^?, ^?OH, O₂^?? NO^?, and Fe³⁺. The antimicrobial reports illustrate that the complexes (1–5) were exhibited well defined inhibitory effect than ligand (LH) against the selected different pathogenic species. The observed percentage growth inhibition against A549, HepG2, MCF-7, and NHDF cell lines suggest that complex (1) has exhibited superior anticancer potency than others. Thus, the complex (1) may contribute as potential anticancer agent due to its unique interaction mode with DNA.GRAPHICAL ABSTRACT

Communicated by Ramaswamy H. Sarma     

The effect of crowding on adult populations ofDelia (=Hylemya) antiqua (Meigen)

Using 5 density levels, the effect of increasing density was studied on several population statistics of adult Delia (=Hylemya) antiqua. Amongst the statistics studied were adult lifespan; female mating frequency, fecundity and egg hatchability. It was shown that females lived significantly longer than males and that increasing density significantly reduced lifespan. Density had no effect on mating frequency. Total fecundity/female was significantly reduced with increasing density but oviposition rate was density independent. Using these statistics, mean generation time T, net reproduction rate R₀ and capacity for increase r_c were calculated at the different density levels. Values of R₀ showed a one-tailed response but there was no clear effect of density on r_c. Multiple comparisons between variables revealed several important relationships.

1. Adult lifespan was the most important factor affecting egg production.
2. Number of mated females was more important in affecting total fecundity/cage than adult density.

It could also be calculated that to produce the effect of one single mated female on total fecundity/cage the overall density would have to be reduced by 0.0023 individuals/cm³. These results are discussed in the context of efficient laboratory rearing of the onion fly.     

Regulatory processes and population cyclicity in laboratory populations ofAnagasta Kühniella (Zeller) (Lepidoptera: Phycitidae). III. The development of population models

1. Life table data for interactions between Anagasta kühniella and its ichneumon parasite Venturia canescens in two room ecosystems (A & B) have been analyzed in an attempt to explain and model each room situation. The life table data have been presented in the form of a graphical key-factor analysis, and have been further analyzed by an investigation of the density relationships between the different mortalities and the Angasta densities upon which the mortalities act.
2. In room A (1.2 gm food per container), the parasites were present throughout the interaction. Egg and early larval mortality (k₁) appeared to be directly density-dependent and was the sole stabilizing influence when introduced into the model for room A. The area of discovery of the parasite was relatively constant and its mean value was used to calculate parasitism (k₃) in the model. All other mortalities were density-independent and treated as being constant at their mean values. The model predicts a series of oscillations of decreasing amplitude which are somewhat similar to those observed in the Anagasta population during the early stages of the interaction. The observed mean densities of host and parasite were very close to those predicted.
3. In room B, the parasites were absent for the first 8 generations (1- 2gm food per container). Model B₁ covers this period and includes a direct density-dependent component describing changes in k₁, the remaining mortalities being constant. The observed mean densities approximate to the calculated densities. The parasites were present from the ninth generation and after the eleventh generation the food per container was increased to 7.2 gm. Model B₂ covers the period in room B from generation 11. The most important component of k₁ after the parasites were established is a delayed density-dependent one which appeared to be due to wounding of very small larvae by the probing activities of the parasites. Since the changes in k₁ could not be suitably predicted, the observed values were used in model B₂. This delayed component was not detected in room A due to the relatively small range of parasite densities in room A compared with the 600-fold change in densities in room B. The calculated area of discovery for the parasite population in each generation was found to vary inversely with searching parasite density, and this ‘interference relationship’ was used in the submodel for parasitism. Again, this relationship was not detected in room A due to the much smaller range of parasite densities there. Model B₂ gives oscillations in host and parasite populations arising from parasitism being a delayed density-dependent mortality. The correspondence with the observed oscillations is partly due to the actual k₁-values being used and partly because the submodel for parasitism adequately describes the observed changes in k₃. The tendency for these oscillations to decrease in amplitude is due to both the damping effect of parasite interference and the direct density-dependent component of k₁.

     

Compensatory light utilization of Phalaris arundinacea within the Phalaris arundinacea–Phragmites australis compound community

This study investigated the light utilization characteristics of Phalaris arundinacea within the Phalaris arundinacea-Phragmites australis compound community. The investigation was based on the response curve equation of the net photosynthetic rate-photosynthetic photon flux density (Pn-PPFD) of P. arundinacea and on the distribution of PPFD on the surface canopy of P. arundinacea within the compound community. Results showed that P. arundinacea was able to compensate for substantial reduction in available light, and utilize the weak light within the lower part of the compound community. On the one hand, the density of P. australis within the compound community determined the compensatory light utilization rate (CLUR) of P.arundinacea. On the other hand, the CLUR amplitude of P. arundinacea within the compound community with the same P. australis density was relatively small in a day. The results can help people to regulate P. arundinacea-P. australis compound communities to maintain a long-term, stable coexistence in the constructed wetlands.

Abbreviations: CK – control; CLUR, compensatory light utilization rate; LER, light extinction rates; Pn, net photosynthetic rate; PPFD, photosynthetic photon flux density.     

A comparative study of the searching efficiencies of a parasite and a hyperparasite

The searching efficiencies of a primary parasite (Diaeretiella rapae (McIntosh )) and a hyperparasite (Alloxysta brassicae (Ash. )) were investigated and compared. In both species, at all parasite densities, there was a curvilinear relationship (P<0.001) between the number of hosts parasitised and the host density. A linear regression (log a=log Q−m log P) was fitted for log area of discovery against log parasite density (P<0.001). The area of discovery for its immediate (i.e. primary) host (viz. Diaeretiella for the hyperparasite and aphid for Diaeretiella) is lower in the hyperparasite than in the primary parasite. In Diaeretialla both the searching efficiency and the mutual interference constant increased (but not significantly, P>0.05) in the presence of its males.     

Role of a parasitoid with a low fecundity,Praestochrysis shanghaiensis (Hymenoptera: Chrysididae), in the population dynamics of its host

1. Analysis of life tables of the oriental moth, Monema flavescens, obtained for 8 generations over 4 years, disclosed that the cocoon parasitoid, Praestochrysis shanghaiensis, acted as a density-disruptive factor.
2. The density of the host cocoon remained stable (max./min.=3.2), whereas that of the host adult varied (max./min.=14.3) although both showed similar fluctation patterns.
3. Stability of the host population was associated with the density-dependence in the ratio of first generation cocoons to overwintered generation moths, which was the key factor for the rate of change throughout the year. Chrysidid parasitism among the first generation cocoons ranged from 37.7 to 70.1%, and that among the second generation cocoons from 16.7 to 63.2%, each showing an inverse density-dependence and acting as the main determinant (key-factor) of the between-year variation in the density of the adult moths.
4. The density-dependence of the rate of change from overwintered generation adults to first generation cocoons was so strong that the parasitism on the second generation hosts had not effect on the cocoon density of the first generation. On the other hand, the density-dependence of the rate of change from first generation adults to second generation cocoons was weak, and the parasitism on the first generation hosts became the key factor for the between-year variation of the second generation cocoons.
5. It is suggested that the stability of the parasitoid-host system will be disrupted without three parasitism-restricting factors: asynchrony in the parasitoid attack on the second generation hosts, high mortality among parasitoid larvae of the second generation, and the high proportion of those first generation parasitoids that enter diapause. These factors are considered to be effective only in cooler parts of the distribution of the parasitoid.

     

An analysis of the predator-prey system in the paddy field

A predator-prey system involving Lycosa pseudoannulata as predators and both the green rice leafhopper, Nephotettix cincticeps and the brown planthopper, Nilaparvata lugens as prey was studied in an experimental paddy field. Daily predation rates on the prey and weekly disappearance rates of Lycosa females were related to densities of both predators and prey by multiple regression. During the off-season of reproduction for predators and prey, it proved possible to simulate the interaction between Lycosa and its prey.     

Ovipositional response ofVenturia canescens (Grav.) (Hymenoptera: Ichneumonidae) to various host and parasite densities

Summary Ovipositional response inVenturia canescens (Grav.) parasitizingAnagasta kühniella (Zeller) is analyzed for all combinations of five parasite densities (2, 5, 10, 25, and 50), four host densities (25, 50, 100, and 200), and three floor area universe sizes (76 cm², 160 cm², and 345 cm²). Over this range, no mutual interference (as measured by decreasing parasite fecundity) was observed, althoughNicholson’s area of discovery decreased significantly with parasite density increase as a result of a non-Poisson distribution of parasite eggs; use of this parameter is therefore not a suitable means of determining if mutual interference is present. Other parameters studied, and for which significant correlations were obtained, include mean parasite eggs per host, percentage parasitization, percentage of parasite eggs wasted, and negative binomialk approximations. This study was conducted as part of a broad investigation into the processes operating in the dynamics of arthropod populations under a grant toC. B. Huffaker by the U.S. Public Health Service, National Institutes of Health.     

Assessment of the functional response parameters of Coccinella septempunctata to varying densities of Acyrthosiphon pisum

The functional response of a predator describes the rate at which it kills its prey at different prey densities and is, therefore, an important tool to determine the efficiency of a predator in regulating the population dynamics of a prey. We investigated the functional response of Coccinella septempunctata L. (Coleoptera: Coccinellidae) to varying densities of Acyrthosiphon pisum (Harris) (Hemiptera: Aphididae). The results revealed that the linear coefficient, P₁ in the reduced logistic model was found significantly negative for the 4^th instar larvae and adult male and female of C. septempunctata (?0.002, ?0.004 and???0.002, respectively) indicating a type II functional response. The parameter estimates of adult male, female and 4^thinstar larvae of C. septempunctata calculated through Holling's disc model revealed that the highest attack rate (a) (1.047?±?0.014), shortest handling time (T_h) (0.0984?±?0.024?h) and largest maximum capture rate (T/T_h) (243.902) was exhibited by female. Parameter estimates calculated through Rogers’s equation also showed the same sequence where maximum attack rate (a) of 0.00256?±?0.0003 was exhibited by female followed by 4^th instar larvae (0.00251?±?0.0005). The shortest handling time (T_h) (0.210?±?0.003?h) and highest maximum capture rate (T/T_h) (114.17) was also exhibited by female. Comparison of functional response curves of adult male, female and 4^th instar larvae revealed that maximum consumption of prey at all the densities offered was shown by female followed by 4^thinstar larvae. The study manifested that C. septempunctata could be an efficient biocontrol agent of pea aphid, A. pisum.     

Regulatory processes and population cyclicity in laboratory populations ofAnagasta kühniella (Zeller) (lepidoptera: Phycitidae) V. Host finding and parasitization in a “small” universe by an entomophagous parasite,Venturia canescens (Gravenhorst) (Hymenoptera: Ichneumonidae)

Summary Host finding by the entomophagous parasite,Venturia canescens (Grav.), parasitizingAnagasta kühniella (Zeller) was studied. Studies utilizing fixed densities and dispersion patterns of the hosts where no choice of density groupings was offered showed that within the experimental conditions used, host density relationships were more important than dispersion. Decreasing the time hosts were exposed to a parasite from 72 hours to 24 hours did not alter the overall parasitization. In both cases progressively less hosts were parasitized as host density increased, which exemplified aHolling-type of response. However, when host densities were varied within the same universe, independent of dispersion patterns, and the parasites were given a “choice” of host densities to attack, an increasing percentage of hosts in the higher host density groups were parasitized; thus a density-dependent behavioral response was exhibited. These studies were conducted as a partial fulfillment in the Ph. D. program of one of us (B. M. Matsumoto) and form a part of a broad investigation into the processes operating in the dynamics of arthropod populations under grants toC. B. Huffaker from the U. S. Public Health Service, National Institutes of Health and the U. S. Department of Agriculture.