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41.
Carlos E. V. de Moura Ricardo R. Oliveira Alexandre B. Rocha 《Journal of molecular modeling》2013,19(5):2027-2033
Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method—a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian. 相似文献
42.
Cristina V. Ariani Robert S. A. Pickles William C. Jordan Gisele Lobo-Hajdu Carlos Frederico D. Rocha 《Conservation Genetics》2013,14(5):943-951
Endemic and endangered species are highly vulnerable to habitat perturbations and may be subject to variations in their population size. Management plan for these species is crucial to avoid population decline, loss of genetic variability, inbreeding and ultimately extinction. The sand lizard, Liolaemus lutzae, is endemic to a habitat of sandy coastal plain (restinga). Its geographical distribution extends for only 200 km stretch of the coast of Rio de Janeiro state, Brazil, one of South America’s most densely populated regions. Extensive development and degradation of the beaches where the species inhabits, have led to the species becoming critically endangered. We used mitochondrial DNA sequences and microsatellite loci to resolve patterns of population connectivity and genetic variation within the species in order to provide a platform for a species management plan. Our results indicate the existence of three main populations, separated from each other by the Guanabara Bay and by the Arraial do Cabo Peninsula. The low microsatellite genetic variation and heterozygosity witnessed in each of the three populations, together with high levels of inbreeding and low effective population sizes suggest that the species is in urgent need of intensive management. Based on the results of this study we propose strong measures to protect existing restinga fragments and the implementation of programmes of captive breeding and reintroduction of individuals from the heavily threatened regions to protected refugia. Such measures may be the only way of ensuring the continuity of the species. 相似文献
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Sébastien Fritz Aurelien Capitan Anis Djari Sabrina C. Rodriguez Anne Barbat Aurélia Baur Cécile Grohs Bernard Weiss Mekki Boussaha Diane Esquerré Christophe Klopp Dominique Rocha Didier Boichard 《PloS one》2013,8(6)
The regular decrease of female fertility over time is a major concern in modern dairy cattle industry. Only half of this decrease is explained by indirect response to selection on milk production, suggesting the existence of other factors such as embryonic lethal genetic defects. Genomic regions harboring recessive deleterious mutations were detected in three dairy cattle breeds by identifying frequent haplotypes (>1%) showing a deficit in homozygotes among Illumina Bovine 50k Beadchip haplotyping data from the French genomic selection database (47,878 Holstein, 16,833 Montbéliarde, and 11,466 Normande animals). Thirty-four candidate haplotypes (p<10−4) including previously reported regions associated with Brachyspina, CVM, HH1, and HH3 in Holstein breed were identified. Haplotype length varied from 1 to 4.8 Mb and frequencies from 1.7 up to 9%. A significant negative effect on calving rate, consistent in heifers and in lactating cows, was observed for 9 of these haplotypes in matings between carrier bulls and daughters of carrier sires, confirming their association with embryonic lethal mutations. Eight regions were further investigated using whole genome sequencing data from heterozygous bull carriers and control animals (45 animals in total). Six strong candidate causative mutations including polymorphisms previously reported in FANCI (Brachyspina), SLC35A3 (CVM), APAF1 (HH1) and three novel mutations with very damaging effect on the protein structure, according to SIFT and Polyphen-2, were detected in GART, SHBG and SLC37A2 genes. In conclusion, this study reveals a yet hidden consequence of the important inbreeding rate observed in intensively selected and specialized cattle breeds. Counter-selection of these mutations and management of matings will have positive consequences on female fertility in dairy cattle. 相似文献
45.
María Lorena Cordero-Maldonado Dany Siverio-Mota Liliana Vicet-Muro Isabel María Wilches-Arizábala Camila V. Esguerra Peter A. M. de Witte Alexander D. Crawford 《PloS one》2013,8(10)
Over the past decade, zebrafish (Danio rerio) have emerged as an attractive model for in vivo drug discovery. In this study, we explore the suitability of zebrafish larvae to rapidly evaluate the anti-inflammatory activity of natural products (NPs) and medicinal plants used in traditional medicine for the treatment of inflammatory disorders. First, we optimized a zebrafish assay for leukocyte migration. Inflammation was induced in four days post-fertilization (dpf) zebrafish larvae by tail transection and co-incubation with bacterial lipopolysaccharides (LPS), resulting in a robust recruitment of leukocytes to the zone of injury. Migrating zebrafish leukocytes were detected in situ by myeloperoxidase (MPO) staining, and anti-inflammatory activity was semi-quantitatively scored using a standardized scale of relative leukocyte migration (RLM). Pharmacological validation of this optimized assay was performed with a panel of anti-inflammatory drugs, demonstrating a concentration-responsive inhibition of leukocyte migration for both steroidal and non-steroidal anti-inflammatory drugs (SAIDs and NSAIDs). Subsequently, we evaluated the bioactivity of structurally diverse NPs with well-documented anti-inflammatory properties. Finally, we further used this zebrafish-based assay to quantify the anti-inflammatory activity in the aqueous and methanolic extracts of several medicinal plants. Our results indicate the suitability of this LPS-enhanced leukocyte migration assay in zebrafish larvae as a front-line screening platform in NP discovery, including for the bioassay-guided isolation of anti-inflammatory secondary metabolites from complex NP extracts. 相似文献
46.
do Nascimento Jessica Catarine Frutuoso Beltrão Eduardo Isidoro Carneiro Rocha Cíntia Renata Costa 《Glycoconjugate journal》2020,37(2):263-275
Glycoconjugate Journal - The complex enzyme network responsible for glycan synthesis suffers significant changes during the first steps of tumor development, leading to the early formation of... 相似文献
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Severo Juliana Soares Morais Jennifer Beatriz Silva Beserra Jessica Batista dos Santos Loanne Rocha de Sousa Melo Stéfany Rodrigues de Sousa Gustavo Santos de Matos Neto Emídio Marques Henriques Gilberto Simeone do Nascimento Marreiro Dilina 《Biological trace element research》2020,193(1):81-88
Biological Trace Element Research - Excessive adipose tissue promotes the manifestation of endocrine disorders such as reduction of the secretion of zinc-α2-glycoprotein (ZAG), an adipokine... 相似文献
49.
Journal of Plant Growth Regulation - We investigated the effects of microbial volatile organic compounds (mVOC) emitted by Bacillus amyloliquefaciens GB03 on Mentha piperita growing under different... 相似文献