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https://www.readbyqxmd.com/read/28230997/universal-exciton-size-in-organic-polymers-is-determined-by-non-local-orbital-exchange-in-tddft
#1
Stefanie A Mewes, Felix Plasser, Andreas Dreuw
The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of non-local orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of non-local orbital exchange...
February 23, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28230366/investigation-of-ionization-pattern-of-the-adjacent-acidic-residues-in-the-dxdxe-motif-of-gh-18-chitinases-using-theoretical-pka-calculations
#2
Piyanat Meekrathok, Predrag Kukic, Jens Erik Nielsen, Wipa Suginta
GH-18 chitinases are chitinolytic enzymes, primarily responsible for the recycling of insoluble chitin biomaterials. These enzymes contain three invariant acidic active-site residues within a DXDXE motif, which play a synergistic role in the catalytic cycle of chitin degradation. We employed a pKa calculation approach to approximate the protonation states of residues D1, D2 and E in the DXDXE motif of 75 GH-18 chitinases. Theoretical pH-activity profiles of these enzymes were subsequently constructed and compared with the experimentally determined pH-activity profiles...
February 23, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28230348/nmr-structures-of-gcn4p-are-largely-conserved-when-ion-pairs-are-disrupted-at-acidic-ph-but-show-a-relaxation-of-the-coiled-coil-superhelix
#3
Anne R Kaplan, Megan R Brady, Mark W Maciejewski, Richard A Kammerer, Andrei T Alexandrescu
To understand the roles ion pairs play in stabilizing coiled coils we determined NMR structures of GCN4p at three pH values. At pH 6.6 all acidic residues are fully charged, at pH 4.4 they are half-charged, and at pH 1.5 they are protonated and uncharged. The α-helix monomer and coiled coil structures of GCN4p are largely conserved, except for a loosening of the coiled coil quaternary structure with decreasing pH. Differences going from neutral to acidic pH include (i) an unwinding of the coiled coil superhelix due to the loss of inter-chain ion pair contacts, (ii) a small increase in the separation of the monomers in the dimer, (iii) a loosening of knobs-into-holes packing motifs, and (iv) an increased separation between oppositely charged residues that participate in ion pairs at neutral pH...
February 23, 2017: Biochemistry
https://www.readbyqxmd.com/read/28230285/modeling-lung-surfactant-interactions-with-benzo-a-pyrene
#4
Jacek Korchowiec, Anna Stachowicz-Kusnierz, Sonia Trojan, Lukasz Cwiklik, Beata Korchowiec
By reducing surface tension of the air-water interface in alveoli, lung surfactant (LS) is crucial for proper functioning of the lungs. It also forms the first barrier against inhaled pathogens. In this study we inspect the interactions of LS models with a dangerous air pollutant, benzo[a]pyrene (BaP). DPPC, POPC and their 1:1 mixture are used as LS models. Pressure-area isotherms are employed to study macroscopic properties of the monolayers. We find that addition of BaP has a condensing effect, manifested by lowering the values of surface pressure and shifting the isotherms to smaller areas...
February 23, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28229632/redox-regulation-of-mitochondrial-functional-activity-by-quinones
#5
N G Krylova, T A Kulahava, V T Cheschevik, I K Dremza, G N Semenkova, I B Zavodnik
Quinones are among the rare compounds successfully used as therapeutic agents to correct mitochondrial diseases and as specific regulators of mitochondrial function within cells. The aim of the present study was to elucidate the redox-dependent effects of quinones on mitochondrial function. The functional parameters [respiratory activity, membrane potential, and reactive oxygen species (ROS) generation] of isolated rat liver mitochondria and mitochondria in intact cells were measured in the presence of eight exogenously applied quinones that differ in lipophilicity and one-electron reduction potential...
December 2016: Physiol Int
https://www.readbyqxmd.com/read/28229376/the-pharmacogenetics-of-tacrolimus-in-corticosteroid-sparse-pediatric-and-adult-kidney-transplant-recipients
#6
Mads Juul Madsen, Troels K Bergmann, Kim Brøsen, Helle Charlotte Thiesson
INTRODUCTION: Tacrolimus is a calcineurin inhibitor used as an immunosuppressant drug in solid organ transplantation, and is mainly metabolized by cytochrome P450 (CYP) 3A4 and CYP3A5. Studies have shown an association between the CYP3A5 genotype and tacrolimus dose-adjusted trough concentrations. Variants in the genes PPARA, POR and CYP3A4 have recently been shown to influence tacrolimus metabolism. Furthermore, pharmacokinetic interaction between corticosteroid treatment and tacrolimus has been shown...
February 22, 2017: Drugs in R&D
https://www.readbyqxmd.com/read/28227109/probabilistic-characterization-of-sleep-architecture-home-based-study-on-healthy-volunteers
#7
Gary Garcia-Molina, Sreeram Vissapragada, Anandi Mahadevan, Robert Goodpaster, Brady Riedner, Michele Bellesi, Giulio Tononi, Gary Garcia-Molina, Sreeram Vissapragada, Anandi Mahadevan, Robert Goodpaster, Brady Riedner, Michele Bellesi, Giulio Tononi, Robert Goodpaster, Brady Riedner, Michele Bellesi, Giulio Tononi, Gary Garcia-Molina, Sreeram Vissapragada, Anandi Mahadevan
The quantification of sleep architecture has high clinical value for diagnostic purposes. While the clinical standard to assess sleep architecture is in-lab based polysomnography, higher ecological validity can be obtained with multiple sleep recordings at home. In this paper, we use a dataset composed of fifty sleep EEG recordings at home (10 per study participant for five participants) to analyze the sleep stage transition dynamics using Markov chain based modeling. The statistical analysis of the duration of continuous sleep stage bouts is also analyzed to identify the speed of transition between sleep stages...
August 2016: Conference Proceedings: Annual International Conference of the IEEE Engineering in Medicine and Biology Society
https://www.readbyqxmd.com/read/28225890/the-anesthetic-agent-sevoflurane-attenuates-pulmonary-acute-lung-injury-by-modulating-apoptotic-pathways
#8
L Wang, Y Ye, H B Su, J P Yang
The objective of this study was to evaluate lung protection by the volatile anesthetic sevoflurane (SEVO), which inhibits apoptosis. Male Sprague-Dawley rats (250-280 g; n=18) were randomly divided into three groups. The LPS group received 5 mg/kg endotoxin (lipopolysaccharide), which induced acute lung injury (ALI). The control (CTRL) group received normal saline and the SEVO group received sevoflurane (2.5%) for 30 min after ALI was induced by 5 mg/kg LPS. Samples were collected for analysis 12 h after LPS...
February 20, 2017: Brazilian Journal of Medical and Biological Research, Revista Brasileira de Pesquisas Médicas e Biológicas
https://www.readbyqxmd.com/read/28225552/potential-clinical-significance-of-perioperative-levels-of-mrna-in-plasma-from-patients-with-cancer-of-the-larynx-or-hypopharynx
#9
Dolores C García-Olmo, J Diego Contreras, María G Picazo, Jesús López-Torres, Damián García-Olmo
BACKGROUND: The use of plasma as a "liquid biopsy" has gained increasing attention. The purpose of the present study was to evaluate the diagnostic and prognostic utility of the perioperative detection and quantitation of mRNAs encoding human telomerase reverse transcriptase (hTERT) and glyceraldehyde 3-phosphate dehydrogenase (GAPDH) in plasma from patients with cancer of the larynx or hypopharynx. METHODS: We recruited 47 patients with laryngeal cancer and 2 patients with hypopharyngeal cancer, plus 27 healthy subjects...
February 22, 2017: Head & Neck
https://www.readbyqxmd.com/read/28224385/evaluation-of-real-time-rt-pcr-assays-for-detection-and-quantification-of-norovirus-genogroups-i-and-ii
#10
Kitwadee Rupprom, Porntip Chavalitshewinkoon-Petmitr, Pornphan Diraphat, Leera Kittigul
Noroviruses are the leading cause of acute gastroenteritis in humans. Real-time reverse transcription-polymerase chain reaction (real-time RT-PCR) is a promising molecular method for the detection of noroviruses. In this study, the performance of three TaqMan real-time RT-PCR assays was assessed, which were one commercially available real-time RT-PCR kit (assay A: Norovirus Real Time RT-PCR kit) and two in-house real-time RT-PCR assays (assay B: LightCycler RNA Master Hybprobe and assay C: RealTime ready RNA Virus Master)...
February 20, 2017: Virologica Sinica
https://www.readbyqxmd.com/read/28224262/characterisation-of-adopters-and-non-adopters-of-dairy-technologies-in-ethiopia-and-kenya
#11
E G Kebebe, S J Oosting, I Baltenweck, A J Duncan
While there is a general consensus that using dairy technologies, such as improved breeds of dairy cows, can substantially increase farm productivity and income, adoption of such technologies has been generally low in developing countries. The underlying reasons for non-adoption of beneficial technologies in the dairy sector are not fully understood. In this study, we characterised adopters and non-adopters of dairy technologies in Ethiopia and Kenya based on farmers' resources ownership in order to identify why many farmers in Ethiopia and Kenya have not adopted improved dairy technologies...
February 21, 2017: Tropical Animal Health and Production
https://www.readbyqxmd.com/read/28223794/airway-gene-expression-of-il-1-pathway-mediators-predicts-exacerbation-risk-in-obstructive-airway-disease
#12
Katherine J Baines, Juan-Juan Fu, Vanessa M McDonald, Peter G Gibson
BACKGROUND: Exacerbations of asthma and COPD are a major cause of morbidity and mortality and are responsible for significant health care costs. This study further investigates interleukin (IL)-1 pathway activation and its relationship with exacerbations of asthma and COPD. METHODS: In this prospective cohort study, 95 participants with stable asthma (n=35) or COPD (n=60) were recruited and exacerbations recorded over the following 12 months. Gene expressions of IL-1 pathway biomarkers, including the IL-1 receptors (IL1R1, IL1R2, and IL1RN), and signaling molecules (IRAK2, IRAK3, and PELI1), were measured in sputum using real-time quantitative polymerase chain reaction...
2017: International Journal of Chronic Obstructive Pulmonary Disease
https://www.readbyqxmd.com/read/28223160/microrna-biomarkers-of-parkinson-s-disease-in-serum-exosome-like-microvesicles
#13
Xiang-Yang Cao, Jing-Min Lu, Zhi-Qiang Zhao, Ming-Chao Li, Ting Lu, Xu-Sheng An, Liu-Jun Xue
Parkinson's disease (PD) is a progressive age-related debilitating motor disorder and the second most common neurodegenerative disease after Alzheimer's disease. In this study, we aimed to investigate the expression of 24 candidate miRNAs in PD and to assess their diagnostic value in patients with PD. We collected serum samples from 109 patients with PD and 40 age- and sex-matched healthy volunteers (control group). RNAs encapsulated in exosome-like microvesicles in serum were extracted and reverse transcribed...
February 18, 2017: Neuroscience Letters
https://www.readbyqxmd.com/read/28222703/comparison-of-methods-for-identifying-causative-bacterial-microorganisms-in-presumed-acute-endophthalmitis-conventional-culture-blood-culture-and-pcr
#14
Pear Pongsachareonnont, Worawalun Honglertnapakul, Tanittha Chatsuwan
BACKGROUND: Identification of bacterial pathogens in endophthalmitis is important to inform antibiotic selection and treatment decisions. Hemoculture bottles and polymerase chain reaction (PCR) analysis have been proposed to offer good detection sensitivity. This study compared the sensitivity and accuracy of a blood culture system, a PCR approach, and conventional culture methods for identification of causative bacteria in cases of acute endophthalmitis. METHODS: Twenty-nine patients with a diagnosis of presumed acute bacterial endophthalmitis who underwent vitreous specimen collection at King Chulalongkorn Memorial Hospital were enrolled in this study...
February 21, 2017: BMC Infectious Diseases
https://www.readbyqxmd.com/read/28222671/reversal-of-hypermethylation-and-reactivation-of-glutathione-s-transferase-pi-1-gene-by-curcumin-in-breast-cancer-cell-line
#15
Umesh Kumar, Ujjawal Sharma, Garima Rathi
One of the mechanisms for epigenetic silencing of tumor suppressor genes is hypermethylation of cytosine residue at CpG islands at their promoter region that contributes to malignant progression of tumor. Therefore, activation of tumor suppressor genes that have been silenced by promoter methylation is considered to be very attractive molecular target for cancer therapy. Epigenetic silencing of glutathione S-transferase pi 1, a tumor suppressor gene, is involved in various types of cancers including breast cancer...
February 2017: Tumour Biology: the Journal of the International Society for Oncodevelopmental Biology and Medicine
https://www.readbyqxmd.com/read/28222597/mechanochemical-kinetics-in-elastomeric-polymer-networks-heterogeneity-of-local-forces-results-in-nonexponential-kinetics
#16
Ramesh Adhikari, Dmitrii E Makarov
A common approach to inducing selective mechanochemical transformations relies on embedding the target molecules (called mechanophores) within elastomeric polymer networks. Mechanical properties of such elastomers can also be modulated through the mechanochemical response of the constituent polymer chains. The inherent randomness in the molecular structure of such materials leads to heterogeneity of the local forces exerted on individual mechanophores. Here we use coarse-grained simulations to study the force distributions within random elastomeric networks and show that those distributions are close to exponential regardless of the applied macroscopic load, entanglement effects and/or network parameters...
February 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28222016/a-review-of-the-challenge-in-measuring-and-standardizing-bcr-abl1
#17
Shuping Yu, Ming Cui, Xiao He, Rongrong Jing, Huimin Wang
Breakpoint cluster region-Abelson (BCR-ABL1) translocation is the characteristic sign of chronic myeloid leukemia (CML). The quantitation of BCR-ABL1 messenger RNA is requisite for patients with CML, and reverse-transcription real-time quantitative polymerase chain reaction (RQ-PCR) is the method used most extensively in testing laboratories worldwide. Nevertheless, substantial variation in RQ-PCR results from different laboratories makes interlaboratory comparability inconvincible owing to the lack of standardization...
February 21, 2017: Clinical Chemistry and Laboratory Medicine: CCLM
https://www.readbyqxmd.com/read/28221937/food-safety-perceptions-and-practices-among-smallholder-pork-value-chain-actors-in-hung-yen-province-vietnam
#18
Sinh Dang-Xuan, Hung Nguyen-Viet, Tongkorn Meeyam, Reinhard Fries, Huong Nguyen-Thanh, Phuc Pham-Duc, Steven Lam, Delia Grace, Fred Unger
Pork safety is an important public health concern in Vietnam and is a shared responsibility among many actors along the pork value chain. We examined the knowledge, perceptions, and practices regarding food safety, disease, and health risk among selected pork value chain actors (slaughterhouse owners and workers, people living around slaughterhouses, pork sellers, consumers, and veterinary and public health staff) in three districts in Hung Yen Province, Vietnam. We randomly selected 52 pork value chain actors to be surveyed through questionnaires, observation checklists, key informant interviews, and focus group discussions...
September 2016: Journal of Food Protection
https://www.readbyqxmd.com/read/28219195/-expression-and-clinical-significance-of-semaphorin-3a-in-serum-and-mononuclear-cells-in-patients-with-systemic-lupus-erythematosus
#19
H Gao, X X Ma, Q Guo, Y D Zou, Y C Zhong, L F Xie, M Shao, X W Zhang
Objective: To determine the expression of Sema3A in serum and peripheral blood mononuclear cells (PBMC) of patients with systemic lupus erythematosus (SLE), to analysis the correlation of Sema3A expression and SLE clinical manifestations and laboratory indexes, and to evaluate the diagnostic value of Sema3A in patients with SLE. Methods: The concentration of serum Sema3A was detected by enzyme-linked immuno sorbent assay (ELISA) in patients with SLE, healthy controls (HC) and diseases controls. In addition, the mRNA expression level of Sema3A was examined in PBMC by real-time polymerase chain reaction...
February 7, 2017: Zhonghua Yi Xue za Zhi [Chinese medical journal]
https://www.readbyqxmd.com/read/28219143/-influence-of-collagen-fibroin-scaffolds-containing-silver-nanoparticles-on-dermal-regeneration-of-full-thickness-skin-defect-wound-in-rat
#20
Z G You, L P Zhang, X G Wang, H L Zhou, S X Guo, P Wu, C M Han
Objective: To explore the influence of collagen/fibroin scaffolds containing silver nanoparticles on dermal regeneration of full-thickness skin defect wound in rat. Methods: Eighty-one collagen/fibroin scaffolds containing silver nanoparticles (with the mass concentration of silver nanoparticles as 10 mg/L) and 81 collagen/fibroin scaffolds without silver nanoparticles were produced respectively with freeze-drying method and enrolled as silver nanoparticles scaffold group (SNS) and control scaffold group (CS)...
February 20, 2017: Zhonghua Shao Shang za Zhi, Zhonghua Shaoshang Zazhi, Chinese Journal of Burns
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