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https://www.readbyqxmd.com/read/28441477/local-electron-correlation-treatment-in-extended-multireference-calculations-effect-of-acceptor-donor-substituents-on-the-biradical-character-of-the-polycyclic-aromatic-hydrocarbon-heptazethrene
#1
Anita Das, Thomas Müller, Felix Plasser, David B Krisiloff, Emily A Carter, Hans Lischka
The implementation of a local correlation (LC) treatment of multireference (MR) configuration interaction approaches within the COLUMBUS program system is reported. The LC treatment is based on the weak pairs approximation of Sæbø and Pulay (Ann. Rev. Phys. Chem.44 (1993) 213) and a geometrical analysis of Walter et al. (Chem. Phys. Lett. 346 (2001) 177). The weak pairs interactions have been eliminated considering just the reference doubly occupied space leading to a straightforward program implementation and a conceptual simplicity in terms of well-defined localized orbitals...
April 25, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28440836/controllable-hydrothermal-synthesis-of-ni-h-bea-with-a-hierarchical-core-shell-structure-and-highly-enhanced-biomass-hydrodeoxygenation-performance
#2
Bing Ma, Huimei Cui, Darui Wang, Peng Wu, Chen Zhao
Ni based catalysts are wildly used in catalytic industrial processes due to their low costs and high activities. The design of highly hierarchical core-shell structured Ni/HBEA is achieved using a sustainable, simple, and easy-tunable hydrothermal synthesis approach using combined NH4Cl and NH3·H2O as a co-precipitation agent at 120 °C. Starting from a single-crystalline hierarchical H(+)-exchanged beta polymorph zeolite (HBEA), the adjustment of the precipitate conditions shows that mixed NH4Cl and NH3·H2O precipitates with proper concentrations are vital in the hydrothermal synthesis for preserving a good crystalline morphology of HBEA and generating abundant highly-dispersed Ni nanoparticles (loading: 41 wt%, 5...
April 25, 2017: Nanoscale
https://www.readbyqxmd.com/read/28440662/step-tracking-with-goals-increases-children-s-weight-loss-in-behavioral-intervention
#3
Amanda E Staiano, Robbie A Beyl, Daniel S Hsia, Amber R Jarrell, Peter T Katzmarzyk, Savarra Mantzor, Robert L Newton, Patrice Tyson
BACKGROUND: This study examined the influence of step goals with pedometers to improve children's weight loss, physical activity, and psychosocial health during obesity treatment. METHODS: Overweight and obese children ages 8-17 years (n = 105) participated in a 10-week family-based weight management intervention, including physical activity, nutrition, and behavioral modification. A quasi-experimental design was used to group eight cohorts into three conditions: no pedometer (n = 24), pedometer only (n = 25), and pedometer with step goals (i...
April 25, 2017: Childhood Obesity
https://www.readbyqxmd.com/read/28440604/a-proposed-novel-framework-for-monitoring-and-evaluation-of-the-cascade-of-hiv-associated-tb-care-at-the-health-facility-level
#4
Colleen F Hanrahan, Annelies Van Rie
INTRODUCTION: The rapid and accurate diagnosis of HIV-associated tuberculosis (TB), timely initiation of curative or preventative treatment and assurance of favourable treatment outcomes is a complex process. The current system of monitoring and reporting TB diagnosis and treatment does not include several key aspects of the care cascade, and may obscure systematic bottlenecks, inefficiencies or sources of sub-optimal care. METHODS: We critically reviewed the current World Health Organizations recommended system of monitoring and reporting, and identified the following key deficiencies that could limit the ability of healthcare workers to identify structural problems in the provision of TB/HIV care...
April 20, 2017: Journal of the International AIDS Society
https://www.readbyqxmd.com/read/28440575/divergent-total-syntheses-of-huperzine-q-lycopladine-b-lycopladine-c-and-4-epi-lycopladine-d
#5
Xiaoguang Lei, Benke Hong, Dachao Hu, Jinbao Wu, Jing Zhang, Houhua Li
We report herein our synthetic efforts towards the divergent syntheses of (-)-huperzine Q (1), (+)-lycopladines B (2), C (3) and (-)-lycopladine D (4). The 10-step total synthesis of (-)-huperzine Q (1) and the first total syntheses of (+)-lycopladines B (2) and C (3) have been accomplished via a series of cascade reactions. Our approach features a Michael addition/aldol/intramolecular C-alkylation sequence to forge the 6/9 spirocycle ring followed by an ethylene-accelerated carbonyl-olefin metathesis to construct the common 6/5/9 ring system...
April 25, 2017: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/28439835/the-uea-small-rna-workbench-a-suite-of-computational-tools-for-small-rna-analysis
#6
Irina Mohorianu, Matthew Benedict Stocks, Christopher Steven Applegate, Leighton Folkes, Vincent Moulton
RNA silencing (RNA interference, RNAi) is a complex, highly conserved mechanism mediated by short, typically 20-24 nt in length, noncoding RNAs known as small RNAs (sRNAs). They act as guides for the sequence-specific transcriptional and posttranscriptional regulation of target mRNAs and play a key role in the fine-tuning of biological processes such as growth, response to stresses, or defense mechanism.High-throughput sequencing (HTS) technologies are employed to capture the expression levels of sRNA populations...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28439575/polymerization-efficacy-affects-the-long-term-mini-interfacial-fracture-toughness
#7
Pong Pongprueksa, Jan De Munck, Bruno C Barreto, Bart Van Meerbeek
PURPOSE: To evaluate the effect of the type and concentration of photo-initiator on the long-term bonding efficacy to dentin in terms of mini-interfacial fracture toughness (mini-iFT). MATERIALS AND METHODS: The bonding efficacy of the one-step self-etch (SE) adhesive Clearfil S3 Bond Plus and four derivative experimental adhesives (Leuven University Bond [LUB]), which were similar in composition except for the (co)photo-initiators (all prepared by Kuraray Noritake), containing 2...
April 21, 2017: Journal of Adhesive Dentistry
https://www.readbyqxmd.com/read/28438728/designing-patient-centered-text-messaging-interventions-for-increasing-physical-activity-among-participants-with-type-2-diabetes-qualitative-results-from-the-text-to-move-intervention
#8
Gabrielle N Horner, Stephen Agboola, Kamal Jethwani, Aswita Tan-McGrory, Lenny Lopez
BACKGROUND: Type 2 diabetes mellitus (T2DM) is a disease affecting approximately 29.1 million people in the United States, and an additional 86 million adults have prediabetes. Diabetes self-management education, a complex health intervention composed of 7 behaviors, is effective at improving self-care behaviors and glycemic control. Studies have employed text messages for education, reminders, and motivational messaging that can serve as "cues to action," aiming to improve glucose monitoring, self-care behaviors, appointment attendance, and medication adherence...
April 24, 2017: JMIR MHealth and UHealth
https://www.readbyqxmd.com/read/28438091/analytic-response-curves-of-clinical-breast-cancer-ihc-tests
#9
Kodela Vani, Seshi R Sompuram, Anika K Schaedle, Anuradha Balasubramanian, Steven A Bogen
An important limitation in the field of immunohistochemistry (IHC) is the inability to correlate stain intensity with specific analyte concentrations. Clinical immunohistochemical tests are not described in terms of analytic response curves, namely, the analyte concentrations in a tissue sample at which an immunohistochemical stain (1) is first visible, (2) increases in proportion to the analyte concentration, and (3) ultimately approaches a maximum color intensity. Using a new immunostaining tool ( IHControls), we measured the analytic response curves of the major clinical immunohistochemical tests for human epidermal growth factor receptor type II (HER-2), estrogen receptor (ER), and progesterone receptor (PR)...
May 2017: Journal of Histochemistry and Cytochemistry: Official Journal of the Histochemistry Society
https://www.readbyqxmd.com/read/28436454/gold-nanoparticle-polymer-nanocomposites-synthesized-by-room-temperature-atmospheric-pressure-plasma-and-their-potential-for-fuel-cell-electrocatalytic-application
#10
Ri-Chao Zhang, Dan Sun, Ruirui Zhang, Wen-Feng Lin, Manuel Macias-Montero, Jenish Patel, Sadegh Askari, Calum McDonald, Davide Mariotti, Paul Maguire
Conductive polymers have been increasingly used as fuel cell catalyst support due to their electrical conductivity, large surface areas and stability. The incorporation of metal nanoparticles into a polymer matrix can effectively increase the specific surface area of these materials and hence improve the catalytic efficiency. In this work, a nanoparticle loaded conductive polymer nanocomposite was obtained by a one-step synthesis approach based on room temperature direct current plasma-liquid interaction. Gold nanoparticles were directly synthesized from HAuCl4 precursor in poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS)...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28432875/one-step-surgical-correction-of-transverse-and-anteroposterior-maxillary-deficiencies-using-wire-fixation-a-new-approach-and-long-term-stability
#11
Max Domingues Pereira, Vivian Farfel, Gabriela Pereira Ribeiro Prado, Lydia Masako Ferreira
PURPOSE: To describe a retrospective assessment of the long-term stability of a new approach using wire fixation for 1-step surgical correction of transverse and anteroposterior maxillary deficiencies. PATIENTS AND METHODS: The authors implemented a case series of 5 adult patients (3 men and 2 women; mean age, 31.4 yr) needing maxillary advancement less than 5 mm and had transverse maxillary deficiency greater than 7 mm who underwent total Le Fort I and median palatal suture osteotomies and had their maxilla advanced and stabilized bilaterally with stainless steel wire...
March 22, 2017: Journal of Oral and Maxillofacial Surgery
https://www.readbyqxmd.com/read/28432357/in-silico-drug-discovery-approach-targeting-receptor-tyrosine-kinase-like-orphan-receptor-1-for-cancer-treatment
#12
Onkar Nath, Archana Singh, Indrakant K Singh
Receptor tyrosine kinases (RTK) are important cell signaling molecules that influence many cellular processes. Receptor tyrosine kinase such as orphan receptor 1 (Ror1), a surface antigen, is a member of the RTK family of Ror, which plays a crucial role in cancers that have high-grade histology. As Ror1 has been implicated to be a potential target for cancer therapy, we selected this protein for further investigation. The secondary and tertiary structure of this protein was determined, which revealed that this protein contained three β-sheets, seven α-helices, and coils...
April 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28429503/cleavage-of-a-p-p-double-bond-mediated-by-n-heterocyclic-carbenes
#13
Naoki Hayakawa, Kazuya Sadamori, Shota Tsujimoto, Miho Hatanaka, Tomonari Wakabayashi, Tsukasa Matsuo
The reaction of the bulky diphosphenes (Rind)P=P(Rind) (1; Rind=1,1,3,3,5,5,7,7-octa-R-substituted s-hydrindacen-4-yl) with two molecules of N-heterocyclic carbene (NHC; 1,3,4,5-tetramethylimidazol-2-ylidene) resulted in the quantitative formation of the NHC-bound phosphinidenes NHC→P(Rind) (2), along with the cleavage of the P=P double bond. The reaction times are dependent on the steric size of the Rind groups (11 days for 2 a (R=Et) and 2 h for 2 b (R=Et, Me) at room temperature). The mechanism for the double bond-breaking is proposed to proceed via the formation of the NHC-coordinated, highly polarized diphospehenes 3 as an intermediate...
April 21, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28428162/the-use-of-intervention-mapping-to-develop-a-tailored-web-based-intervention-condom-him
#14
Joyal Miranda, José Côté
BACKGROUND: Many HIV (human immunodeficiency virus) prevention interventions are currently being implemented and evaluated, with little information published on their development. A framework highlighting the method of development of an intervention can be used by others wanting to replicate interventions or develop similar interventions to suit other contexts and settings. It provides researchers with a comprehensive development process of the intervention. OBJECTIVE: The objective of this paper was to describe how a systematic approach, intervention mapping, was used to develop a tailored Web-based intervention to increase condom use among HIV-positive men who have sex with men...
April 19, 2017: JMIR Public Health and Surveillance
https://www.readbyqxmd.com/read/28427845/development-of-a-micro-neutralization-assay-for-ebolaviruses-using-a-replication-competent-vesicular-stomatitis-hybrid-virus-and-a-quantitative-pcr-readout
#15
Stella S Lee, Kathryn Phy, Keith Peden, Li Sheng-Fowler
Development of vaccines against highly pathogenic viruses that could also be used as agents of bioterrorism is both a public health issue and a national security priority. Methods that can quantify neutralizing antibodies will likely be crucial in demonstrating vaccine effectiveness, as most licensed viral vaccines are effective due to their capacity to elicit neutralizing antibodies. Assays to determine whether antibodies are neutralizing traditionally involve infectious virus, and the assay most commonly used is the plaque-reduction neutralization test (PRNT)...
April 17, 2017: Vaccine
https://www.readbyqxmd.com/read/28427808/rapid-microwave-accelerated-synthesis-and-anti-osteoporosis-activities-evaluation-of-morusin-scaffolds-and-morusignin-l-scaffolds
#16
Bing Lin, Jun-Fei Huang, Xiong-Wei Liu, Xi-Tao Ma, Xiong-Li Liu, Yi Lu, Ying Zhou, Feng-Min Guo, Ting-Ting Feng
Described herein is a facile and efficient methodology toward the synthesis of Morusin scaffolds and Morusignin L scaffolds 4-9 and 12via a novel three-step approach (Michael addition or prenylation, cyclization and cyclization) and use a rapid, microwave-accelerated cyclization as the key step. Furthermore, their biological activities have been preliminarily demonstrated by in vitro evaluation for anti-osteoporosis activity. These Morusin, Morusignin L and newly synthesized compounds 5b, 6a, 8e, 8f greatly exhibited the highest potency, especially at the 10(-5)mol/L (P<0...
April 9, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28427269/spatially-selective-binding-of-green-fluorescent-protein-on-designed-organosilane-nanopatterns-prepared-with-particle-lithography
#17
Zachary L Highland, Jayne C Garno
A practical approach for preparing protein nanopatterns has been to design surface templates of nanopatterns of alkanethiols or organosilanes that will selectively bind and localize the placement of biomolecules. Particle lithography provides a way to prepare millions of protein nanopatterns with a few basic steps. For our nanopatterning strategy, organosilanes with methoxy and sulfhydryl groups were chosen as a surface template. Green fluorescent protein (GFP) was selected as a model for patterning. Areas of 2-[methoxy (polyethyleneoxy)6-9propyl]trichlorosilane (MPT-silane) are effective as a matrix for resisting the attachment of proteins, whereas nanopatterns with sulfur groups provide reactive sites for binding linker groups to connect proteins...
April 19, 2017: Biointerphases
https://www.readbyqxmd.com/read/28427076/application-of-clinical-trial-results-to-clinical-practice
#18
Marco A Zarbin, Neelakshi Bhagat, Lekha K Mukkamala
Two critical questions one must answer as one applies the results of a clinical trial to clinical practice are: (1) Regardless of whether the trial result is likely to be replicated or reproduced in a second large-scale trial, are the results likely to be reproduced in one's practice? (2) Regardless of whether the experimental treatment was better than the alternative on average for a population of patients, are the results clinically important for a given patient in one's practice? To determine if a study result is likely to be reproduced in one's clinical practice, it may be helpful to answer 5 questions: (1) Have steps been taken to minimize bias? (2) Is the result likely due to the treatment? (3) Is the result unlikely due to chance? (4) Is the study population representative of one's patients? (5) Is the totality of evidence consistent? If the answer to all 5 questions is "yes," then we posit that the trial result is likely to be reproduced in one's practice...
2017: Developments in Ophthalmology
https://www.readbyqxmd.com/read/28426159/open-microfluidic-gel-electrophoresis-rapid-and-low-cost-separation-and-analysis-of-dna-at-the-nanoliter-scale
#19
Ludwig Gutzweiler, Tobias Gleichmann, Laurent Tanguy, Peter Koltay, Roland Zengerle, Lutz Riegger
Gel electrophoresis is one of the most applied and standardized tools for separation and analysis of macromolecules and their fragments in academic research and in industry. In this work we present a novel approach for conducting on-demand electrophoretic separations of DNA molecules in open microfluidic (OM) systems on planar polymer substrates. The approach combines advantages of slab gel, capillary- & chip-based methods offering low consumable costs (<0.1 $) circumventing cost intensive microfluidic chip fabrication, short process times (5 minutes per analysis) and high sensitivity (4 ng/μl dsDNA) combined with reasonable resolution (17 bases)...
April 20, 2017: Electrophoresis
https://www.readbyqxmd.com/read/28424593/phospholipase-a2-of-peroxiredoxin-6-plays-a-critical-role-in-cerebral-ischemia-reperfusion-inflammatory-injury
#20
Yu Shanshan, Jiang Beibei, Tan Li, Gao Minna, Lei Shipeng, Peng Li, Zhao Yong
Microglia-mediated inflammation is an important step in the progression of cerebral ischemia/reperfusion injury and the associated production of receptors of immunomoudulation, including Toll-like receptors (TLRs). Peroxiredoxin 6 (Prdx6) has been demonstrated as the endogenous antioxidant protein for its peroxidase properties. However, the role of the independent phospholipase A2 (iPLA2) activity of Prdx6 in stroke has not been well studied. In this study, we evaluated whether blocking the calcium-iPLA2 activity of Prdx6 using siRNA and inhibitors (1-hexadecyl-3-(trifluoroethgl)-sn-glycerol-2 phosphomethanol, MJ33) would have a critical effect on inflammatory brain damage...
2017: Frontiers in Cellular Neuroscience
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