Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory

We apply molecular docking, molecular dynamics (MD) simulation, and binding free energy calculation to investigate and reveal the binding mechanism between five xanthine inhibitors and DPP-4. The electrostatic and van der Waals interactions of the five inhibitors with DPP-4 are analyzed and discussed. The computed binding free energies using MM-PBSA method are in qualitatively agreement with experimental inhibitory potency of five inhibitors. The hydrogen bonds of inhibitors with Ser630 and Asp663 can stabilize the inhibitors in binding sites. The van der Waals interactions, especially the key contacts with His740, Asn710, Trp629, and Tyr666 have larger contributions to the binding free energy and play important roles in distinguishing the variant bioactivity of five inhibitors.     

Probing the electronic structures and properties of neutral and charged arsenic sulfides (As n S(−1,0,+1), n = 1–7) using Gaussian-3 theory

The structures and energies of neutral and charged arsenic sulfides As _n S^(?1,0,+1) (n?=?1–7) were systematically investigated using the G3 method. The bonding properties and the stabilities of As _n S and their ions were discussed. The adiabatic electron affinities (AEAs) and adiabatic ionization potentials (AIPs) were presented. The ground-state structures of As _n S can be considered as the lowest-energy structure of neutral As _n+1 by replacing an As atom with a S atom, that is, “substitutional structure”, in which the feature of sulfur bonding is edge-bridging. The ground-state structures of As _n S⁺ tend to be derived from the lowest-energy structure of cation As _n ⁺ by attaching to a S atom, that is, “attaching structure”, in which the sulfur can be three-fold coordinated. There is no rule to be found for the ground-state structure of anion As _n S^?, in which the sulfur can be a terminal atom. There are odd-even alternations in both AEAs and AIPs as a function of size of As _n S. The dissociation energies of S, S^?, and/or S⁺ from neutral As _n S and their ions were calculated to examine their stabilities.     

Ab initio investigations on planar (MgO)n clusters (n = 1–5) and their hydrogen adsorption behaviour

Ab initio calculations (B3LYP and PBE-D3) of the structures, stabilities, vibrational, electronic and hydrogen adsorption behaviour of (MgO)_n clusters are performed using 6-311+ + G(d,p) basis set. The planar (MgO)_n clusters are found to be global minima for n ≤ 3 and local minima for n = 4 and 5. In addition, we have also analysed global minimum structures of (MgO)₄ and (MgO)₅. The binding energies suggest that their stabilities increase successively. Vibrational frequencies and IR intensities further support the enhanced stability with an increase in the size of (MgO)_n clusters. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) surfaces are used to explain and discuss the electronic properties. Finally, we have demonstrated hydrogen storage capacity of (MgO)_n clusters, considering hydrogen adsorption on planar as well as global minimum (MgO)₄ and (MgO)₅ clusters. We have noticed that four and five H₂ molecules can be easily adsorbed by (MgO)₄ and (MgO)₅ clusters having adsorption energy of 0.13–0.14 eV with mass ratio of 4.76%. Thus, the present study is expected to motivate further the applications of small clusters for efficient hydrogen energy storage.     

Natural-trap ursid mortality and the Kurtén Response

Ursid mortality data have long been used to evaluate associations between cave-bear remains (Ursus deningeri and U. spelaeus) and hominin (Homo sp.) remains. Typically, such ursid assemblages produce mortality patterns that indicate that juvenile and old bears died during hibernation, a pattern that is used to suggest that humans and bears occupied the same caves at different times. However, a different kind of mortality pattern can also be used to suggest human influence on cave bears, particularly under circumstances when bears and humans compete for habitat. In particular, data from Lawson Cave and Jerry Long Cave, Missouri indicate that young-adult North American black bears (Ursus americanus) are prone to capture in natural-trap caves. Similar faunal data from Sima de los Huesos in Spain, where cave-bear and hominin remains are found in the same deposit, might also suggest that the bears died from falling into a natural trap. It is concluded that mortality analysis of ursid remains from caves is a useful tool with which to evaluate accumulation histories of cave deposits and relations between humans, artifacts, and cave-bear remains. In particular, ursid mortality data are relevant to the Kurtén Response, a hypothesis reiterated in the recent literature that implicates human encroachment on ursid habitat (e.g., cave den sites) as a potential cause in cave-bear extinction.     

Fishery of oceanic and coastal sharks in Colima, Jalisco and Michoacán

Shark fishery is one of the most important activities in the Mexican Pacific coast, nevertheless, there is few data available about the specific captures done by the fleet along the coast. This study describes fishery biology aspects of the shark species catched by the semi-industrial long-line fleet of Manzanillo. Monthly samplings were made on board of these vessels during an annual period from April 2006 to April 2007. Captured species composition (n = 1 962 organisms) was represented by nine species. The one that sustains this fishery was Carcharhinus falciformis (88.12%), followed by Prionace glauca (8.21%). Low frequency species were represented by Sphyrna zygaena (1.78%), Alopias pelagicus (0.82%), Carcharhinus longimanus (0.45%). Furthermore, rare species were Alopias superciliosus (0.35%), Carcharhinus leucas (0.1%), Carcharhinus limbatus (0.1%) and Isurus oxyrinchus (0.05%). Fishery activity affected principally (60-92.70%) young males of C. falciformis, S. zygaena, C. longimanus and I. oxyrinchus; adult males (56-75%) of A. pelagicus, A. superciliosus, and C. limbatus; for P. glauca there were primarily female adults. For all the species found, females showed the bigger sizes when compared to males (with the exception of S. zygaena, that showed sexual dimorphism). Considering the lineal regressions made between precaudal length and total length, and, fork length and total length for C. falciformis, P. glauca, S. zygaena and A. pelagicus, the determination coefficients (r2) showed that both lengths can be useful to obtain the total length of fish with some damage or absence of its caudal fin. The estimated fecundity for C. falciformis was of 3-7 offspring/female of 30-45 cm LT (average of 40.57 +/- 2.03 cm LT); and for P. glauca 5-52 offspring/female of 5-18.6 cm LT (average of 11.61 +/- 0.21 cm LT). In the case of C. longimanus only one female was captured with a total of eight embryos, with an average of 45 cm LT each; for this reason we assumed that the fishery areas do not coincide with the nursery oness for this species. According to the information obtained, we concluded that C. falciformis has a concurrent cycle and P. glauca a consecutive biannual one.     

Molecular characterization of G2m(n+) and G2m(n−) allotypes

Immunoglobulin (Ig) allotype typing is usually performed with serological methods based on hemagglutination inhibition. The recent development of molecular techniques has allowed the molecular typing of several Ig markers. The hinge, CH2, and CH3 domains of the G2 gene from six unrelated individuals (three G2m(n+) and three G2m(n–)) were amplified and cloned to establish the molecular basis of the G2m ⁿ⁺ and G2m ^n–. Comparison of the allele sequences revealed three changes: two (codons 308 and 437) are silent exonic substitutions, one is a G to A transition corresponding to an amino acid difference in position 282: Val (GTG) in G2m ^n–, Met (ATG) in G2m ⁿ⁺. These substitutions were identified via two approaches: 282 polymorphism, after digestion of a specific polymerase chain reaction product with Nla III followed by acrylamide electrophoresis; 308 and 437, by a dot-blot technique using allele-specific oligonucleotides. These molecular typing results correspond exactly to those obtained serologically; moreover, the three substitutions defining the G2m ⁿ⁺ and G2m ^n– alleles are always associated in a strict linkage disequilibrium.The nucleotide sequence data reported in this paper have been submitted to the EMBL nucleotide sequence database and have been assigned the accession numbers Z49801 and Z49802     

Testosterone and interleukin-1β increase cardiac remodeling during coxsackievirus B3 myocarditis via serpin A 3n

Myocarditis and dilated cardiomyopathy (DCM) are often caused by viral infections and occur more frequently in men than in women, but the reasons for the sex difference remain unclear. The aim of this study was to assess whether gene changes in the heart during coxsackievirus B3 (CVB3) myocarditis in male and female BALB/c mice predicted worse DCM in males. Although myocarditis (P = 4.2 × 10(-5)) and cardiac dilation (P = 0.008) were worse in males, there was no difference in viral replication in the heart. Fibrotic remodeling genes, such as tissue inhibitor of metalloproteinase (TIMP)-1 and serpin A 3n, were upregulated in males during myocarditis rather than during DCM. Using gonadectomy and testosterone replacement, we showed that testosterone increased cardiac TIMP-1 (P = 0.04), serpin A 3n (P = 0.007), and matrix metalloproteinase (MMP)-8 (P = 0.04) during myocarditis. Testosterone increased IL-1β levels in the heart (P = 0.02), a cytokine known to regulate cardiovascular remodeling, and IL-1β in turn increased cardiac serpin A 3n mRNA (P = 0.005). We found that 39 of 118 (33%) genes identified in acute DCM patients were significantly altered in the heart during CVB3 myocarditis in mice, including serpin A 3n (3.3-fold change, P = 0.0001). Recombinant serpin A 3n treatment induced cardiac fibrosis during CVB3 myocarditis (P = 0.0008) while decreasing MMP-3 (P = 0.04) and MMP-9 (P = 0.03) levels in the heart. Thus, serpin A 3n was identified as a gene associated with fibrotic cardiac remodeling and progression to DCM in male myocarditis patients and mice.     

Structures and stabilities of ScBn (n = 1–12) clusters: an ab initio investigation

The geometries, stabilities, and electronic properties of ScB_n (n?=?1–12) clusters have been systematically investigated by using density functional theory B3LYP method and coupled–cluster theory CCSD(T) method. It is found that the ground state isomers of ScB_n have planar or quasi–planar structure when n?≤?6, which can be viewed as a B atom of the corresponding B_n+1 cluster is substituted by a Sc atom. From n?≥?7, the ground state isomers favor nest–like structure, in which the Sc atom sits on a nest–like B_n cluster. The calculated second–order differences of energies manifest that the magic numbers of stability are n?=?3, 7, 8, 9 and 11 for the ScB _n clusters. Further analysis indicates that the ScB₇ cluster with C _6v symmetry represents the outstanding stable ScB_n cluster, as confirmed by its electronic structure and molecular orbitals.     

Nouvel atelier de taille néolithique Oushtout 1

The present paper is focused on the technical and typological study of the lithic industry from the Oushtout 1 site. The protohistoric metallurgists came to this place to exploit flint outcrops and siliceous rocks, which date to the Cretaceous period. According to the study of degree of wholeness of these artifacts and of their knapping techniques, the author assigns the industry to the Neolithic period and finds the similar industries into the Oushtout mines discovered near of them.     

Traditional Knowledge and Useful Plant Richness in the Tehuacán–Cuicatlán Valley,Mexico

Traditional Knowledge and Useful Plant Richness in the Tehuacán–Cuicatlán Valley, Mexico. This study systematizes ethnobotanical information about the interactions between people and plants, ethnofloristic richness, the relative importance of useful species richness in relation to general species richness, and plant management in the Tehuacán–Cuicatlán Valley of central Mexico. The study recorded a total of 1,605 useful vascular plant species (61.2% of the total species richness of the regional vascular flora), this being the region with the highest absolute richness of useful plant species in Mexico. The null hypothesis that plant families with a higher number of useful species would be those having a higher general species richness was analyzed through residuals method. The plant families richest in useful species were Poaceae, Asteraceae, Cactaceae, Cyperaceae, Mimosaceae, and Solanaceae, most of which also have the highest general floristic richness. However, analyses of use categories did not generally corroborate our hypothesis. About 1,335 of the useful species are wild, more than 500 species are submitted to some type of management (62 species are tolerated, 34 protected, 50 enhanced, and 358 cultivated), but only a few have been studied to document their process of domestication. This information can be useful for developing regional strategies of sustainable management of plant resources.     

Airborne pollen and spores of León (Spain)

A qualitative and quantitative analysis of airborne pollen and spores was carried out over 2 years (from September 1987 to August 1989) in the city of León. Slides were prepared daily using a volumetric pollen trap, which was placed on the Faculty of Veterinary Science building (University of León) 12m above ground-level. Fifty-one pollen types were observed; the most important of these were: Cupressaceae during the winter,Pinus andQuercus in spring, and Poaceae, Leguminosae and Chenopodiaceae in the summer. The results also showed the existence of a rich mould spore assemblage in the atmosphere. The group of Amerospores (Penicillium, Aspergillus andCladosporium) as well as Dictyospores (Alternaria) were the most abundant;Puccinia was common in the air in August. Fluctuations in the total pollen and spores m³ of air were compared with meteorological parameters (temperature, relative humidity and rainfall). From the daily sampling of the atmosphere of León, considering the maximum and minimum temperature and duration of rainfall, the start of the pollen grain season was observed generally to coincide with a rise in temperature in the absence of rain.     

The Rise and Fall of Flue-Cured Tobacco in the Copán Valley and Its Environmental and Social Consequences

From approximately 1952–1995 the Copán Valley in western Honduras was the site of intensive production of flue-cured tobacco. Local growers and laborers produced flue-cured tobacco for the transnational corporation, British-American Tobacco (BAT) under a contract farming arrangement. BAT introduced new tobacco varieties, cultivation techniques, mechanization and agrochemicals, as well as the flue-cured processing technique, and then purchased tobacco leaf for the manufacture of cigarettes in their Honduran subsidiary. Using ethnographic data and the interpretation of time series aerial photographs, this article documents the social and ecological impacts of this production system including extent of production, labor requirements, deforestation, exposure to agrochemicals and reinforcement of a hierarchical social system based on low-wage employment among landlessness agricultural workers. The paper also explores the reasons for, and consequences of, the decline of this system.     

Large gallanes and the PSEPT theory: a theoretical study of Ga n H n+2 clusters (n?=?7–9)

Do alanes Al(n)H(n+2) and gallanes Ga(n)H(n+2) satisfy the polyhedral skeletal electron pair theory (PSEPT)? Taking into account previous work on this question, this paper provides a convincing answer and proposes the reformulation of the (n + 1) electron pairs rule of Wade and Mingos (W-M) for such systems. Following recent studies of tetra-, penta-, hexa-, hepta-, octa-, and nonaalanes as well as valence-isoelectronic/related gallanes, in this paper we present an analysis of the hydrides of aluminum and gallium A(n)H(n+2) (A = Al, Ga and n = 7-9). The aim is still to examine the applicability of PSEPT, especially the W-M rule, to these clusters. Exploration of the total potential energy surfaces (PESs) of hepta-, octa-, and nonagallanes shows that the absolute minima have a nido-like polyhedron arrangement. Unlike the smaller Ga(n)H(n+2) (n = 4, 5, 6), it seems that the size of the cluster largely dictates its preferred geometry. Although none of them have closed (totally triangular) cages, these clusters exhibit significant compactness, comparable to borane double anions, B(n)H(n) (2-), which are the archetypes for the PSEPT theory.     

Anomalous Zemplén deacylation reactions of alpha- and beta-D-mannopyranoside derivatives

Reaction of mono-, di-, and trisaccharide derivatives of methyl beta-D- and octyl beta-D-mannopyranosides bearing ester groups at isolated and non-isolated positions on the same molecule, under Zemplén conditions (catalytic amount of sodium methoxide in methanol) gave partially deacylated compounds, in which the O-acyl groups were retained at isolated sites. In the case of one disaccharide, all the benzoyl groups remained intact at the reducing end, while all the acetyl functions were removable from the nonreducing end. In another case, both isolated ester groups at positions 2 and 4 were retained at the reducing end. The isolated 2-O-acyl groups on methyl alpha-D-mannopyranoside compounds were more labile than on the corresponding beta-mannosides under the same conditions. The mechanism of the reaction may be different for ester groups at isolated or non-isolated positions. In the latter case, acyl migration may take place and carry acyl groups into a less hindered position.     

First-principles study on the structures and electronic properties of graphene-supported Nin (n = 1–6) clusters

ABSTRACT

The structural and electronic properties, such as adsorption energy, magnetic property, and charge-transferring process of Ni_n (n?=?1–6) clusters interacting with pristine, strained and defective graphene were investigated by using the density functional theory calculations with the Perdew–Burke–Ernzerhof exchange-correlation energy functional. By introducing strain and defects, the stability of the cluster-graphene system was improved significantly. The magnetic moments increased monotonically for Ni_n clusters on pristine and strained graphene while exhibited an oscillating behaviour for defective graphene. On the other hand, more charges being transferred from Ni_n clusters to defective graphene were observed compared with pristine and strained graphene.     

Abundance and degree of dispersion of genomic d(GA) n ·d(TC) n sequences

Summary The abundance of d(GA) _n ·d(TC) _n tracts was determined in genomes of rodents and primates. Dot blot hybridization assays revealed that such tracts constitute 0.40%, 0.30%, and 0.40%, respectively, of the rat, hamster, and mouse genomes, but only 0.07% and 0.05% of the human and monkey genomes. A plaque hybridization assay of rat and human genomic libraries showed that 37% and 16%, respectively, of the recombinant phages in these libraries contain d(GA) _n ·d(TC) _n tracts. A survey of sequences stored in the GenBank data bank showed that a significant fraction of the stored rodent genes (about 2.0%) contain long d(GA) _n ·d(TC) _n tracts (n> 30) with <10% mismatching. The primate genes contain only shorter tracts (n<15) with <10% mismatching. In addition, the rodent and the primate genes contain tracts with larger degrees of mismatching. The chicken, which represents an entirely different branch of the evolutionary tree, was found to be as low in d(GA) _n ·d(TC) _n tracts as the primates. It is suggested that a common ancestor of the rodents has acquired the ability to amplify d(GA) _n ·d(TC) _n tracts.