535 research outputs found
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Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates
Abstract
To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 512 and six large cages of type 51262. We applied the density functional theory method to simulate the vibrational spectrum and normal modes of methane hydrates. In accord with our previous studies, we confirmed that two groups of hydrogen bond (H-bond) peaks (at around 291 and 210 cm−1) in the translational bands come from two kinds of intermolecular H-bond vibrational modes. This is the first investigation of H-bond vibrations in methane hydrates. The partial modes of CH4 were extracted. We found that the CH4 phonons in the translational region are below 180 cm−1 so that the influence of methane on the H-bond is insignificant. We proposed a new method to decompose gas hydrates via direct application of terahertz radiation to the H-bonds. Herein, we confirmed that CH4 molecules do not absorb this energy.</jats:p
Unique pattern of infections in chronic granulomatous disease – The Asian experience
Conference Theme: Inflammatory Basis of Perinatal and Childhood DiseasesSymposium 40: InfectionBackground: Chronic granulomatous disease (CGD) is a phagocytic disorder
caused by defective NADPH oxidase activity. Affected individuals are susceptible
to bacterial infections, mycosis and hyperinflammatory complications. Variations
in the epidemiology of infectious diseases across geographical regions can lead
to distinct clinical phenotypes.
Objective: To identify the unique clinical characteristics of a large cohort of CGD
patients in China and Southeast Asia referred for genetic studies from 2003 to
2012.
Methods: 53 patients with genetically-confirmed CGD were included and their
clinical features were analyzed. CYBB and CYBA mutations were studied by
Sanger sequencing, and NCF1 ‘GT’ deletion hotspot mutation was studied on
genomic DNA by GeneScan.
Results: 44 patients with X-CGD had CYBB mutations (missense[n=16];
nonsense[n=8]; deletion[n=9]; insertion[n=2]; intron mutation[n=9]). Nine
patient had AR-CGD (CYBA[n=5]; NCF1 75_76delGT[n=4]). The median age at
presentation and diagnosis was higher in AR-CGD (7m and 66m) compared with
X-CGD (3m and 22m). The commonest presentations were pneumonia (58%), skin and perianal abscess (49%), lymphadenitis (42%) and recurrent diarrhea (30%).
Aspergillosis and salmonellosis occurred at a frequency similar to published
studies (13% and 19% respectively), but the commonest infection was BCG (43%)
and 11% had disseminated BCG. 21% of patients had tuberculosis. Fulminant
melioidosis and Chromobacterium violaceum infections occurred in 3 patients
and two of their male siblings. Hyperinflammatory conditions included polyarthritis
(n=3) and pulmonary granuloma (n=2). Death was recorded in 8 patients (15%).
Conclusion: Melioidosis and C. violaceum indigenous to Southeast Asia can cause
life-threatening infections in CGD patients. The high incidence of mycobacterial
infections is associated with universal BCG vaccination and endemicity of
tuberculosis. Such observations emphasize the role of respiratory burst as an
immune defense mechanism against these pathogens. These infections are
seldom reported in Caucasian cohorts, illustrating the importance of regional
collaborative studies to facilitate pattern recognition and early diagnosis of
primary immunodeficiencies.published_or_final_versio
Genetics and phylogeny of genus Coilia in China based on AFLP markers
The taxonomy of Coilia has been extensively studied in China, and yet phylogenetic relationships among component taxa remain controversial. We used a PCR-based fingerprinting technique, amplified fragment length polymorphism (AFLP) to characterize and identify all four species of Coilia in China. We examined the genetic relationships of the four species of Coilia and a subspecies of Coilia nasus with AFLP. A total of 180 AFLP loci were generated from six primer combinations, of which 76.11% were polymorphic. The mean genetic distance between pairs of taxa ranged from 0.047 to 0.596. The neighbor-joining tree and UPGMA dendrogram resolved the investigated species into three separate lineages: (1) C. mystus, (2) C. grayii and (3) C. brachygnathus, C. nasus, and C. nasus taihuensis. Phylogenetic analysis of the AFLP data is inconsistent with current morphological taxonomic systems. The AFLP data indicated a close relationship among C. brachygnathus, C. nasus taihuensis, and C. nasus. Therefore, the two species described under Coilia (C. brachygnathus and C. nasus taihuensis) are treated as synonyms of C. nasus
Mechanical Strength of 17 134 Model Proteins and Cysteine Slipknots
A new theoretical survey of proteins' resistance to constant speed stretching
is performed for a set of 17 134 proteins as described by a structure-based
model. The proteins selected have no gaps in their structure determination and
consist of no more than 250 amino acids. Our previous studies have dealt with
7510 proteins of no more than 150 amino acids. The proteins are ranked
according to the strength of the resistance. Most of the predicted top-strength
proteins have not yet been studied experimentally. Architectures and folds
which are likely to yield large forces are identified. New types of potent
force clamps are discovered. They involve disulphide bridges and, in
particular, cysteine slipknots. An effective energy parameter of the model is
estimated by comparing the theoretical data on characteristic forces to the
corresponding experimental values combined with an extrapolation of the
theoretical data to the experimental pulling speeds. These studies provide
guidance for future experiments on single molecule manipulation and should lead
to selection of proteins for applications. A new class of proteins, involving
cystein slipknots, is identified as one that is expected to lead to the
strongest force clamps known. This class is characterized through molecular
dynamics simulations.Comment: 40 pages, 13 PostScript figure
MicroRNAs in pulmonary arterial remodeling
Pulmonary arterial remodeling is a presently irreversible pathologic hallmark of pulmonary arterial hypertension (PAH). This complex disease involves pathogenic dysregulation of all cell types within the small pulmonary arteries contributing to vascular remodeling leading to intimal lesions, resulting in elevated pulmonary vascular resistance and right heart dysfunction. Mutations within the bone morphogenetic protein receptor 2 gene, leading to dysregulated proliferation of pulmonary artery smooth muscle cells, have been identified as being responsible for heritable PAH. Indeed, the disease is characterized by excessive cellular proliferation and resistance to apoptosis of smooth muscle and endothelial cells. Significant gene dysregulation at the transcriptional and signaling level has been identified. MicroRNAs are small non-coding RNA molecules that negatively regulate gene expression and have the ability to target numerous genes, therefore potentially controlling a host of gene regulatory and signaling pathways. The major role of miRNAs in pulmonary arterial remodeling is still relatively unknown although research data is emerging apace. Modulation of miRNAs represents a possible therapeutic target for altering the remodeling phenotype in the pulmonary vasculature. This review will focus on the role of miRNAs in regulating smooth muscle and endothelial cell phenotypes and their influence on pulmonary remodeling in the setting of PAH
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Potential applications of nanostructured materials in nuclear waste management.
This report summarizes the results obtained from a Laboratory Directed Research & Development (LDRD) project entitled 'Investigation of Potential Applications of Self-Assembled Nanostructured Materials in Nuclear Waste Management'. The objectives of this project are to (1) provide a mechanistic understanding of the control of nanometer-scale structures on the ion sorption capability of materials and (2) develop appropriate engineering approaches to improving material properties based on such an understanding
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