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Marko Wilke
This dataset contains the regression parameters derived by analyzing segmented brain MRI images (gray matter and white matter) from a large population of healthy subjects, using a multivariate adaptive regression splines approach. A total of 1919 MRI datasets ranging in age from 1-75 years from four publicly available datasets (NIH, C-MIND, fCONN, and IXI) were segmented using the CAT12 segmentation framework, writing out gray matter and white matter images normalized using an affine-only spatial normalization approach...
February 2018: Data in Brief
Piotr Talaga, Mateusz Z Brela, Artur Michalak
The analysis of the electronic-structure changes along IRC paths for double-proton-transfer reactions in the formamide dimer (R1), formamide-thioformamide system (R2), and the thioformamide dimer (R3) was performed based on the extended-transition-state natural orbitals for chemical valence (ETS-NOCV) partitioning of the reaction force, considering the intra-fragments strain and the inter-fragments interaction terms, and further-the electrostatic, Pauli-repulsion and orbital interaction components, with the latter being decomposed into the NOCV components...
December 22, 2017: Journal of Molecular Modeling
Takuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu
A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed. By using the distance functions in the configurational space, the location of each point on the trajectories is detected, providing a dynamical picture that the molecular system goes over several minima and transition states in the reaction path network. In its application to structural transformations of an Au5 cluster, a variety of reaction routes are obtained, and the hopping from one IRC to another IRC (IRC-jump) is analyzed...
December 20, 2017: Physical Chemistry Chemical Physics: PCCP
Ol'ha O Brovarets', Ivan S Voiteshenko, Dmytro M Hovorun
This study is intended to clarify in detail the tautomeric transformations of the wobble (w) G*·2AP(w) and A·2AP(w) nucleobase mispairs involving 2-aminopurine (2AP) into the Watson-Crick (WC) G·2AP(WC) and A*·2AP(WC) base mispairs (asterisks denote mutagenic tautomers of the DNA bases), respectively, by quantum-mechanical methods and Bader's Quantum Theory of Atoms in Molecules. Our previously reported methodology has been used, which allows the evolution of the physico-chemical parameters to be tracked along the entire internal reaction coordinate (IRC), not exclusively in the stationary states of these reactions...
December 11, 2017: Physical Chemistry Chemical Physics: PCCP
Thomas Schlegl, Sebastian M Waldstein, Hrvoje Bogunovic, Franz Endstraßer, Amir Sadeghipour, Ana-Maria Philip, Dominika Podkowinski, Bianca S Gerendas, Georg Langs, Ursula Schmidt-Erfurth
PURPOSE: Development and validation of a fully automated method to detect and quantify macular fluid in conventional OCT images. DESIGN: Development of a diagnostic modality. PARTICIPANTS: The clinical dataset for fluid detection consisted of 1200 OCT volumes of patients with neovascular age-related macular degeneration (AMD, n = 400), diabetic macular edema (DME, n = 400), or retinal vein occlusion (RVO, n = 400) acquired with Zeiss Cirrus (Carl Zeiss Meditec, Dublin, CA) (n = 600) or Heidelberg Spectralis (Heidelberg Engineering, Heidelberg, Germany) (n = 600) OCT devices...
December 8, 2017: Ophthalmology
G Quintana-Lacaci, J Cernicharo, L Velilla Prieto, M Agúndez, A Castro-Carrizo, J P Fonfría, S Massalkhi, J R Pardo
Context: ALMA is providing us essential information on where certain molecules form. Observing where these molecules emission arises from, the physical conditions of the gas, and how this relates with the presence of other species allows us to understand the formation of many species, and to significantly improve our knowledge of the chemistry that occurs in the space. Aims: We studied the molecular distribution of NaCN around IRC +10216, a molecule detected previously, but whose origin is not clear...
November 2017: Astronomy and Astrophysics
J Cernicharo, M Agúndez, L Velilla Prieto, M Guélin, J R Pardo, C Kahane, C Marka, C Kramer, S Navarro, G Quintana-Lacaci, J P Fonfría, N Marcelino, B Tercero, E Moreno, S Massalkhi, M Santander-García, M C McCarthy, C A Gottlieb, J L Alonso
We report the discovery in space of methyl silane, CH3SiH3, from observations of ten rotational transitions between 80 and 350 GHz (Ju from 4 to 16) with the IRAM 30 m radio telescope. The molecule was observed in the envelope of the C-star IRC +10216. The observed profiles and our models for the expected emission of methyl silane suggest that the it is formed in the inner zones of the circumstellar envelope, 1-40 R*, with an abundance of (0.5-1) × 10(-8) relative to H2. We also observed several rotational transitions of silyl cyanide (SiH3CN), confirming its presence in IRC +10216 in particular, and in space in general...
October 2017: Astronomy and Astrophysics
Mohammed Ashraf, Ahmed Souka, Ron A Adelman
To assess predictors of treatment response in neovascular age-related macular degeneration (AMD) in an attempt to develop a patient-centric treatment algorithm. We conducted a systematic search using PubMed, EMBASE and Web of Science for prognostic indicators/predictive factors with the key words: 'age related macular degeneration', 'neovascular AMD', 'choroidal neovascular membrane (CNV)', 'anti-vascular endothelial growth factor (anti-VEGF)', 'aflibercept', 'ranibizumab', 'bevacizumab', 'randomized clinical trials', 'post-hoc', 'prognostic', 'predictive', 'response' 'injection frequency, 'treat and extend (TAE), 'pro re nata (PRN)', 'bi-monthly' and 'quarterly'...
November 11, 2017: Acta Ophthalmologica
Shari L Wade, Amy E Cassedy, Emily L Shultz, Huaiyu Zang, Nanhua Zhang, Michael W Kirkwood, Terry Stancin, Keith O Yeates, H Gerry Taylor
OBJECTIVE: To evaluate the effectiveness of Internet-based Interacting Together Everyday: Recovery After Childhood TBI (I-InTERACT) versus abbreviated parent training (Express) or access to online resources (internet resources comparison [IRC]) in improving parenting skills and decreasing behavior problems after early traumatic brain injury (TBI). METHOD: In this randomized, controlled, clinical trial, 113 children 3 to 9 years old previously hospitalized for moderate to severe TBI were randomly assigned to receive Express (n = 36), I-InTERACT (n = 39), or IRC (n = 38)...
November 2017: Journal of the American Academy of Child and Adolescent Psychiatry
Shari L Wade, Hudson Gerry Taylor, Keith Owen Yeates, Michael Kirkwood, Huaiyu Zang, Kelly McNally, Terry Stacin, Nanhua Zhang
OBJECTIVE: Adolescent traumatic brain injury (TBI) contributes to deficits in executive functioning and behavior, but few evidence-based treatments exist. We conducted a randomized clinical trial comparing Teen Online Problem Solving with Family (TOPS-Family) with Teen Online Problem Solving with Teen Only (TOPS-TO) or the access to Internet Resources Comparison (IRC) group. METHODS: Children, aged 11 to 18 years, who sustained a complicated mild-to-severe TBI in the previous 18 months were randomly assigned to the TOPS-Family (49), TOPS-TO (51), or IRC group (52)...
October 27, 2017: Journal of Developmental and Behavioral Pediatrics: JDBP
Nikita V Kudryashov, Tatiana S Kalinina, Alexander A Shimshirt, Anton O Korolev, Anna V Volkova, Tatiana A Voronina
The antidepressant-like effect of fluoxetine (20 mg/kg i.p.) has been assessed using the forced swimming test (FST) in IRC (CD-1) mice exposed or not to a pretest session of different duration (5 or 20 min). The influence of the mitochondrial translocator protein (TSPO) activity on the antidepressant-like effect of fluoxetine (20 mg/kg i.p.) in the FST was also studied. The antidepressant-like effect of fluoxetine was observed only in mice subjected to a 5-min pretest session 24 h before the FST. The TSPO antagonist PK11195 [1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide; 1 or 3 mg/kg i...
October 25, 2017: Behavioural Pharmacology
Xiao Chen, Wei Wei, Laicai Li, Liuxie Liu, Rui Pan, Anmin Tian
The catalytic coupling reaction mechanism of the transformation from 4-nitrobenzenethiol (4-NBT) to 4,4'-dimercaptoazobenzene (4,4'-DMAB) on a silver cluster was studied by density functional theory. Reactants, intermediates, transition states and products were optimized with the B3LYP method using the 6-311 + G(d,p) basis set (Ag using the pseudo potential basis set of LanL2DZ). Transition states and intermediates were confirmed by the corresponding vibration analysis and intrinsic reaction coordinates (IRC)...
October 23, 2017: Journal of Molecular Modeling
Holly D Cox, Geoffrey D Miller, Auriella Lai, Dan Cushman, Daniel Eichner
In doping control laboratories, autologous blood transfusions are currently detected using an indirect method that monitors changes in an athlete's hemoglobin concentration [Hb] and reticulocyte percent (Ret%) over time. The method is limited by the need for a phlebotomist to collect venous blood and the limited blood stability which requires temperature-controlled shipment and analysis within 72 hours. These limitations significantly reduce the number of samples collected from each athlete and thus the utility of the method...
October 16, 2017: Drug Testing and Analysis
Subha Pratihar, Xinyou Ma, Jing Xie, Rebecca Scott, Eric Gao, Branko Ruscic, Adelia J A Aquino, Donald W Setser, William L Hase
Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST...
October 14, 2017: Journal of Chemical Physics
Andres San-Millan, Vicente Feliu-Batlle, Sumeet S Aphale
By exploiting the co-located sensor-actuator arrangement in typical flexure-based piezoelectric stack actuated nanopositioners, the polezero interlacing exhibited by their axial frequency response can be transformed to a zero-pole interlacing by adding a constant feed-through term. The Integral Resonant Control (IRC) utilizes this unique property to add substantial damping to the dominant resonant mode by the use of a simple integrator implemented in closed loop. IRC used in conjunction with an integral tracking scheme, effectively reduces positioning errors introduced by modelling inaccuracies or parameter uncertainties...
October 4, 2017: ISA Transactions
Caleb A Smith, Blanton R Gillespie, George L Heard, D W Setser, Bert E Holmes
The recombination of CF3 and CHF2 radicals in a room-temperature bath gas was used to prepare vibrationally excited CF3CHF2* molecules with 101 kcal mol(-1) of vibrational energy. The subsequent 1,2-H atom transfer and 1,1-HF and 1,2-HF elimination reactions were observed as a function of bath gas pressure by following the CHF3, CF3(F)C: and C2F4 product concentrations by gas chromatography using a mass spectrometer as the detector. The singlet CF3(F)C: concentration was measured by trapping the carbene with trans-2-butene...
November 9, 2017: Journal of Physical Chemistry. A
Shari L Wade, Megan E Narad, Kathleen M Kingery, H Gerry Taylor, Terry Stancin, Michael W Kirkwood, Keith O Yeates
PURPOSE/OBJECTIVE: To describe the Teen Online Problem Solving-Teen Only (TOPS-TO) intervention relative to the original Teen Online Problem Solving-Family (TOPS-F) intervention, to describe a randomized controlled trial to assess intervention efficacy, and to report feasibility and acceptability of the TOPS-TO intervention. Research method and design: This is a multisite randomized controlled trial, including 152 teens (49 TOPS-F, 51 TOPS-TO, 52 IRC) between the ages of 11-18 who were hospitalized for a moderate to severe traumatic brain injury in the previous 18 months...
August 2017: Rehabilitation Psychology
Sophie Klimscha, Sebastian M Waldstein, Thomas Schlegl, Hrvoje Bogunovic, Amir Sadeghipour, Ana-Maria Philip, Dominika Podkowinski, Eleonore Pablik, Li Zhang, Michael D Abramoff, Milan Sonka, Bianca S Gerendas, Ursula Schmidt-Erfurth
Purpose: To identify the spatial distribution of exudative features of choroidal neovascularization in neovascular age-related macular degeneration (nAMD) based on the localization of intraretinal cystoid fluid (IRC), subretinal fluid (SRF), and pigment-epithelial detachment (PED). Methods: This retrospective cross-sectional study included spectral-domain optical coherence tomography volume scans (6 × 6 mm) of 1341 patients with treatment-naïve nAMD. IRC, SRF, and PED were detected on a per-voxel basis using fully automated segmentation algorithms...
August 1, 2017: Investigative Ophthalmology & Visual Science
Hala Sh Mohamed, AbdelRahman A Dahy, Refaat M Mahfouz
Kinetic analysis for the non-isothermal decomposition of un-irradiated and photon-beam-irradiated 5-fluorouracil (5-FU) as anti-cancer drug, was carried out in static air. Thermal decomposition of 5-FU proceeds in two steps. One minor step in the temperature range of (270-283°C) followed by the major step in the temperature range of (285-360°C). The non-isothermal data for un-irradiated and photon-irradiated 5-FU were analyzed using linear (Tang) and non-linear (Vyazovkin) isoconversional methods. The results of the application of these free models on the present kinetic data showed quite a dependence of the activation energy on the extent of conversion...
October 25, 2017: Journal of Pharmaceutical and Biomedical Analysis
Tao Xu, Xinyuan Yu, Shu Ou, Xi Liu, Jinxian Yuan, Yangmei Chen
Whether very early mobilization (VEM) improves outcomes in stroke patients and reduces immobilization-related complications (IRCs) is currently unknown. The objective of this systematic review and meta-analysis was to evaluate the efficacy and safety of VEM in acute stroke patients following admission. Medline, Embase, and Cochrane Central Register of Controlled Trials databases were searched for randomized controlled trials (RCTs) that examined the efficacy or safety of VEM in patients with acute stroke. VEM was defined as out of bed activity commencing within 24 or 48 hours after the onset of stroke...
July 26, 2017: Scientific Reports
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