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Andrei V Nikitin, Michael Rey, Alena Alexandrovna Rodina, Balasubramoniam Murali Krishna, Vladimir G Tyuterev
Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19882 points. PES analytical representation is determined as an expansion in non-linear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to 8th order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T) / aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm-1 for all experimentally known vibrational band centers of five stable isotopologues of 70GeH4, 72GeH4, 73GeH4, 74GeH4 and 76GeH4 up to 8300 cm-1...
October 20, 2016: Journal of Physical Chemistry. A
Jia Jia, Ke-Qin Gao
A new fossil salamander, Nuominerpeton aquilonaris (gen. et sp. nov.), is named and described based on specimens from the Lower Cretaceous Guanghua Formation of Inner Mongolia, China. The new discovery documents a far northern occurrence of Early Cretaceous salamanders in China, extending the geographic distribution for the Mesozoic fossil record of the group from the Jehol area (40th-45th parallel north) to near the 49th parallel north. The new salamander is characterized by having the orbitosphenoid semicircular in shape; coracoid plate of the scapulocoracoid greatly expanded with a convex ventral and posterior border; ossification of two centralia in carpus and tarsus; and first digit being about half the length of the second digit in both manus and pes...
2016: PeerJ
Chang Woo Kim, Young Min Rhee
Constructing a reliable potential energy surface (PES) is a key step toward computationally studying chemical dynamics of any molecular system. The interpolation scheme is a useful tool that can closely follow the accuracy of quantum chemical means at a dramatically reduced computational cost. However, applying interpolation for building a PES of a large molecule is not a straightforward black-box approach, as it frequently encounters practical difficulties associated with its large dimensionality. Here, we present detailed courses of applying interpolation toward building a PES of a large chromophore molecule...
October 19, 2016: Journal of Chemical Theory and Computation
Ashley N Krepline, Kathleen K Christians, Ben George, Paul S Ritch, Beth A Erickson, Parag Tolat, Douglas B Evans, Susan Tsai
PURPOSE: To describe venous thromboembolism (VTE) rates in patients with pancreatic cancer (PC) during neoadjuvant therapy. METHODS: Factors associated with VTE were evaluated using multivariable logistic regression modeling in patients with resectable and BLR PC treated with neoadjuvant therapy between 2009 and 2014. RESULTS: Prevalent VTEs were detected in 13 (5%) of the 260 patients. Incident VTEs were detected in 26 patients (10%); 9 (8%) of the 109 resectable and 17 (11%) of the 151 BLR patients (P = 0...
October 2016: Journal of Surgical Oncology
Matthew E Fagan, Ruth S DeFries, Steven E Sesnie, J Pablo Arroyo-Mora, Robin L Chazdon
Re-establishing connectivity between protected areas isolated by habitat clearing is a key conservation goal in the humid tropics. In northeastern Costa Rica, payments for environmental services (PES) and a government ban on deforestation have subsidized forest protection and reforestation in the San Juan-La Selva Biological Corridor (SJLSBC), resulting in a decline in mature forest loss and the expansion of tree plantations. We use field studies and graph models to assess how conservation efforts have altered functional connectivity over the last 25 years for four species of insectivorous understory birds...
July 2016: Ecological Applications: a Publication of the Ecological Society of America
Mohammad H Ahoor, Amir Ghorbanihaghjo, Rana Sorkhabi, Ali Kiavar
PURPOSE: Klotho is a newly discovered protein that presumably has an important role in the aging process. The goal of this research is to compare the levels of Klotho and Endothelin-1 (ET-1) in the serum and aqueous humor of patients with pseudoexfoliation syndrome (PES) and pseudoexfoliative glaucoma (PEG). PATIENTS AND METHODS: Aqueous humor and serum samples were obtained at the time of cataract surgery from 15 patients with PES, 15 patients with PEG, and 15 control patients...
October 14, 2016: Journal of Glaucoma
Anders Sandell, Davide Ragazzon, Andreas Schaefer, Mari Helene Farstad, Anne Borg
We present a dedicated synchrotron radiation photoelectron spectroscopy (SR-PES) study of a photochemical reaction on the surface of rutile TiO2(110). The photoreaction kinetics of carboxylate species (trimethyl acetate, TMA) upon irradiation by UV and soft x-rays were monitored and we show that it is possible to control the reaction rates from UV light and soft x-rays independently. We directly observe Ti4+ → Ti3+ conversion upon irradiation, attributed to electron trapping at Ti sites close to surface OH groups formed by deprotonation of the parent molecule, trimethyl acetic acid (TMAA)...
October 18, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Gonzalo Sánchez-Benavides, Juan D Gispert, Karine Fauria, José Luis Molinuevo, Nina Gramunt
INTRODUCTION: Repetitive administration of neuropsychological tests can lead to performance improvement merely due to previous exposure. The magnitude of such practice effects (PEs) may be used as a marker of subtle cognitive impairment because they are diminished in healthy individuals subsequently developing Alzheimer's disease (AD). METHODS: To explore the relationship between sociodemographic factors, AD family history (FH), and APOE ε4 status, and the magnitude of PE, four subtests of the Wechsler Adult Intelligence Scale-IV were administered twice to 400 middle-aged healthy individuals, most of them first-degree descendants of AD patients...
2016: Alzheimer's & Dementia: Diagnosis, Assessment & Disease Monitoring
Faeze Pournaqi, Armaghan Ghiaee, Saeid Vakilian, Abdolreza Ardeshirylajimi
Tissue engineering is a promising emerged method trying to reconstruct lost tissues that using synthetic and biomaterials and their combination with cells. The purpose of this study is increase osteoinductivity of polyethersulfone (PES) by using polyaniline (PANi). In this study, after fabrication of PES and composited PES-PANi scaffolds by electrospinning, scaffolds were characterized morphologically and mechanically. Then osteoinductivity of scaffolds was investigated by osteogenic differentiation of human mesenchymal stem cells (MSCs) cultured on the PES and PES-PANI in comparison to the tissue culture polystyrene as a control...
October 14, 2016: Biologicals: Journal of the International Association of Biological Standardization
David Mathar, Leonora Wilkinson, Anna K Holl, Jane Neumann, Lorenz Deserno, Arno Villringer, Marjan Jahanshahi, Annette Horstmann
Incidental learning of appropriate stimulus-response associations is crucial for optimal functioning within our complex environment. Positive and negative prediction errors (PEs) serve as neural teaching signals within distinct ('direct'/'indirect') dopaminergic pathways to update associations and optimize subsequent behavior. Using a computational reinforcement learning model, we assessed learning from positive and negative PEs on a probabilistic task (Weather Prediction Task - WPT) in three populations that allow different inferences on the role of dopamine (DA) signals: (1) Healthy volunteers that repeatedly underwent [(11)C]raclopride Positron Emission Tomography (PET), allowing for assessment of striatal DA release during learning, (2) Parkinson's disease (PD) patients tested both on and off L-DOPA medication, (3) early Huntington's disease (HD) patients, a disease that is associated with hyper-activation of the 'direct' pathway...
September 19, 2016: Cortex; a Journal Devoted to the Study of the Nervous System and Behavior
Andreia Alves, Gudrun Koppen, Guido Vanermen, Adrian Covaci, Stefan Voorspoels
Phthalate esters (PEs) are easily metabolized and commonly excreted via urine within 24h, therefore their bioaccumulation potential is thought to be rather low. In the present study, we developed a sample preparation combined with a new microextraction method to measure seven PE metabolites in nails. The use of whole nails did not result in significantly different levels compared to powdered nails, which makes the method very fast and user friendly. The method was validated using whole nails showing good accuracy, satisfactory precision and low limits of quantification (2-14ng/g)...
September 28, 2016: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Sam Maher, Mekki Medani, Nestor N Carballeira, Desmond C Winter, Alan W Baird, David J Brayden
Intestinal permeation enhancers (PEs) offer an attractive strategy to enable oral peptide administration. However, optimal presentation of peptide and PE from solid-dosage forms is offset by slow dissolution rates in the small intestine, which reduces the likelihood that the PE can reach the threshold concentration for sufficient permeability enhancement. The purpose of this study was to design a PE-based liquid dispersion that can improve intestinal permeation of macromolecules across Caco-2 monolayers and isolated rat/human intestinal mucosae mounted in Ussing chambers...
October 13, 2016: AAPS Journal
Sara Moukarzel, Roger A Dyer, Bernd O Keller, Rajavel Elango, Sheila M Innis
BACKGROUND: Human milk contains unique glycerophospholipids, including ethanolamine-containing plasmalogens (Pls-PEs) in the milk fat globule membrane, which have been implicated in infant brain development. Brain Pls-PEs accumulate postnatally and are enriched in long-chain polyunsaturated fatty acids (LC-PUFAs), particularly docosahexaenoic acid (DHA). Fatty acid (FA) composition of Pls-PEs in milk is poorly understood because of the analytical challenges in separating Pls-PEs from other phospholipids in the predominating presence of triacylglycerols...
October 12, 2016: Journal of Nutrition
Qingyong Meng, Kevin M Hickson, Kejie Shao, Jean-Christophe Loison, Dong H Zhang
The rate coefficients of the barrierless O((1)D) + CH4 reaction are determined both theoretically and experimentally at 50-296 K. For the calculations, ring polymer molecular dynamics (RPMD) simulations are performed on the basis of a new neural network potential energy surface (PES) in the reactant asymptotic part. Only the reactant asymptotic part of the PES is constructed because of its barrierless and exothermic properties. Experimentally, the reaction rate coefficients are measured using a supersonic flow reactor...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
Emilio Brunetti, Steven Moerkerke, Johan Wouters, Kristin Bartik, Ivan Jabin
The development of chemosensors that can selectively detect phosphatidylcholines (PCs) in biological samples is of medical relevance considering the importance of these phospholipids in cell growth and survival. Their selective sensing over phosphatidylethanolamines (PEs) is however a challenging task. We report here on the chemosensing capacities of calix[6]tris-pyrenylurea 1, which is able to selectively interact with phosphatidylcholine-type lipids in organic media. Host 1 also binds them in a biphasic chloroform/water solution, opening the way to the design of selective chemosensors for these lipids in biological media...
October 12, 2016: Organic & Biomolecular Chemistry
Hai-Ru Li, Tian Jian, Wei-Li Li, Chang-Qing Miao, Ying-Jin Wang, Qiang Chen, Xue-Mei Luo, Kang Wang, Hua-Jin Zhai, Si-Dian Li, Lai-Sheng Wang
Size-selected boron clusters have been found to be predominantly planar or quasi-planar (2D) in the small size regime with the appearance of three-dimensional (3D) borospherene cages of larger sizes. A seashell-like B28(-) cluster was previously shown to be the smallest borospherene, which competes with a quasi-planar isomer for the global minimum. Here we report a study on the structures and bonding of the B29(-) and B29 clusters using photoelectron spectroscopy (PES) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
Tadashi Ishida, Akihiro Ito, Yasuyoshi Washio, Akio Yamazaki, Maki Noyama, Fumiaki Tokioka, Machiko Arita
RATIONALE: The new acronym, PES pathogens (Pseudomonas aeruginosa, Enterobacteriaceae extended-spectrum beta-lactamase-positive, and methicillin-resistant Staphylococcus aureus), was recently proposed to identify drug-resistant pathogens associated with community-acquired pneumonia. OBJECTIVES: To evaluate the risk factors for antimicrobial-resistant pathogens in immunocompetent patients with pneumonia and to validate the role of PES pathogens. METHODS: A retrospective analysis of a prospective observational study of immunocompetent patients with pneumonia between March 2009 and June 2015 was conducted...
October 8, 2016: Journal of Infection and Chemotherapy: Official Journal of the Japan Society of Chemotherapy
Gary M LiMarzi, Kurt F Scherer, Michael L Richardson, David R Warden, Christopher W Wasyliw, Jack A Porrino, Christopher R Pettis, Gideon Lewis, Christopher C Mason, Laura W Bancroft
A variety of surgical procedures exist for repair of both traumatic and degenerative osseous and soft-tissue pathologic conditions involving the foot and ankle. It is necessary for the radiologist to be familiar with these surgical procedures, so as to assess structural integrity, evaluate for complicating features, and avoid diagnostic pitfalls. Adequate interpretation of postoperative changes often requires access to surgical documentation to evaluate not only the surgery itself but the expected timeline for resolution of normal postoperative changes versus progressive disease...
October 2016: Radiographics: a Review Publication of the Radiological Society of North America, Inc
Marie Hully, Juliette Ropars, Laurence Hubert, Nathalie Boddaert, Marlene Rio, Mathieu Bernardelli, Isabelle Desguerre, Valerie Cormier-Daire, Arnold Munnich, Pascale de Lonlay, Louise Reilly, Claude Besmond, Nadia Bahi-Buisson
Mutations in ATP1A3 are involved in a large spectrum of neurological disorders, including rapid onset dystonia parkinsonism (RDP), alternating hemiplegia of childhood (AHC), and cerebellar ataxia, pes cavus, optic atrophy, and sensorineural hearing loss (CAPOS), with recent descriptions of overlapping phenotypes. In AHC, a few familial cases of autosomal dominant inheritance have been reported, along with cases of de novo sporadic mutations. In contrast, autosomal dominant inheritance has frequently been associated with RDP and CAPOS...
October 10, 2016: Neurogenetics
Yaser Kashcooli, Keunhan Park, Arijit Bose, Michael Lewis Greenfield, Geoffrey D Bothun
Layer-by-layer deposition of polyelectrolytes (PEs) onto self-assembled liposomes represents an alternative to PE deposition on solid particles for the formation of hollow nanoscale capsules. This work examines how competition between PE-liposome and inter-PE interactions drives the structure and colloidal stability of layersomes. Unlike solid particles, liposomes respond to adsorbed material through lipid reorganization and changes in size and shape. This responsive nature could yield new types of layered PE structures...
October 10, 2016: Biomacromolecules
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