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https://www.readbyqxmd.com/read/29356050/partially-linearized-external-models-to-active-space-coupled-cluster-through-connected-hextuple-excitations
#1
Enhua Xu, Seiichiro L Ten-No
Partially linearized external models to active-space coupled-cluster through hextuple excitations, for example, CC{SDtqph}L , CCSD{tqph}L , and CCSD{tqph}hyb, are implemented and compared with the full active-space CCSDtqph. The computational scaling of CCSDtqph coincides with that for the standard coupled-cluster singles and doubles (CCSD), yet with a much large prefactor. The approximate schemes to linearize the external excitations higher than doubles are significantly cheaper than the full CCSDtqph model...
January 22, 2018: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/29355834/creation-of-nanosized-holes-in-graphene-planes-for-improvement-of-rate-capability-of-lithium-ion-batteries
#2
Lyubov G Bulusheva, Svetlana G Stolyarova, Andrey Chuvilin, Yury Shubin, Igor P Asanov, Alexei M Sorokin, Maxim S Mel'gunov, Su Zhang, Yue Dong, Xiaohong Chen, Huaihe Song, Alexander V Okotrub
The holes with an average size of 2-5 nm have been created in graphene layers by a heating of graphite oxide (GO) in concentrated sulfuric acid followed by annealing in an argon flow. The hot mineral acid acts simultaneously as a defunctionalizing and etching agent, removing a part of oxygen-containing groups and lattice carbon atoms from the layers. Annealing of the holey reduced GO at 800-1000°C causes decrease of the content of residual oxygen and the interlayer spacing thus producing thin compact stacks from holey graphene layers...
January 22, 2018: Nanotechnology
https://www.readbyqxmd.com/read/29355749/discovery-of-a-highly-active-anticancer-analogue-of-cardamonin-that-acts-as-an-inducer-of-caspase-dependent-apoptosis-and-modulator-of-the-mtor-pathway
#3
Mohammed Khaled Bin Break, Md Shahadat Hossan, Yivonn Khoo, Mohannad Emad Qazzaz, Mohammed Z K Al-Hayali, Sek Chuen Chow, Christophe Wiart, Tracey D Bradshaw, Hilary Collins, Teng-Jin Khoo
Cardamonin is a natural chalcone that has been shown to exhibit high anticancer activity. In an attempt to discover analogues of cardamonin with enhanced anticancer activity, 19 analogues were synthesized and tested against A549 and HK1 cell lines. Results of the MTS cell viability assay showed that several derivatives possessed cytotoxic activities that were several-fold more potent than cardamonin. SAR analysis showed the importance of the ketone and alkene groups for bioactivity, while substituting cardamonin's phenolic groups with more polar moieties resulted in activity enhancement...
January 17, 2018: Fitoterapia
https://www.readbyqxmd.com/read/29354672/impact-of-heated-humidified-high-flow-air-via-nasal-cannula-on-respiratory-effort-in-patients-with-chronic-obstructive-pulmonary-disease
#4
Charles W Atwood, Sharon Camhi, Kathryn C Little, Colleen Paul, Hobart Schweikert, Nicholas J Macmillan, Thomas L Miller
Background: High flow nasal cannula therapy (HFNC) has been widely adopted for respiratory distress, and evidence suggests that purging dead space of the upper airway improves gas fractions in the lung. This study tests the hypothesis that HFNC with room air could be as effective as low flow oxygen in chronic obstructive pulmonary disease (COPD). Methods: Thirty-two COPD patients prescribed 1 - 2 L/min of oxygen were studied. The conditions tested consisted of a control (CTRL; no therapy), then in random order HFNC and prescribed low flow oxygen (LFO)...
August 15, 2017: Chronic Obstructive Pulmonary Diseases: Journal of the COPD Foundation
https://www.readbyqxmd.com/read/29354239/comparative-analysis-of-spontaneous-infectious-spondylitis-pyogenic-versus-tuberculous
#5
Yangwon Lee, Bum-Joon Kim, Se-Hoon Kim, Seung-Hwan Lee, Won-Hyung Kim, Sung-Won Jin
Objective: Spondylitis is often chemotherapy resistant and requires long-term treatment. Without adequate chemotherapy, the outcome can be fatal or result in severe neurologic damage. Therefore, differentiating the etiology of spondylitis is very important, particularly in spontaneous cases. As the prevalence of tuberculosis in Korea has decreased in recent years, updated clinical research about spondylitis is warranted. Methods: From April 2010 to March 2016, data from spondylitis patients were collected retrospectively...
January 2018: Journal of Korean Neurosurgical Society
https://www.readbyqxmd.com/read/29353962/children-s-sensitivity-to-cost-and-reward-in-decision-making-across-distinct-domains-of-probability-effort-and-delay
#6
Lisa M Gatzke-Kopp, Nilam Ram, David M Lydon-Staley, David DuPuis
Many behavioral paradigms used to study individuals' decision making tendencies do not capture the decision components that contribute to behavioral outcomes, such as differentiating decisions driven toward a reward from decisions driven away from a cost. This study tested a novel decision making task in a sample of 403 children (age 9 years) enrolled in an ongoing longitudinal study. The task consisted of 3 blocks representing distinct cost domains (delay, probability, effort) wherein children were presented with a deck of cards, each of which consisted of a reward and a cost...
January 2018: Journal of Behavioral Decision Making
https://www.readbyqxmd.com/read/29353807/multivariate-calibration-of-energy-dispersive-x-ray-diffraction-data-for-predicting-the-composition-of-pharmaceutical-tablets-in-packaging
#7
Chiaki Crews, Peter S Kenny, Daniel O'Flynn, Robert D Speller
A system using energy-dispersive X-ray diffraction (EDXRD) has been developed and tested using multivariate calibration for the quantitative analysis of tablet-form mixtures of common pharmaceutical ingredients. A principal advantage of EDXRD over the more traditional and common angular dispersive X-ray diffraction technique (ADXRD) is the potential of EDXRD to analyse tablets within their packaging, due to the higher energy X-rays used. In the experiment, a series of caffeine, paracetamol and microcrystalline cellulose mixtures were prepared and pressed into tablets...
January 9, 2018: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/29353094/effects-of-scaling-task-constraints-on-emergent-behaviours-in-children-s-racquet-sports-performance
#8
Anna Fitzpatrick, Keith Davids, Joseph A Stone
Manipulating task constraints by scaling key features like space and equipment is considered an effective method for enhancing performance development and refining movement patterns in sport. Despite this, it is currently unclear whether scaled manipulation of task constraints would impact emergent movement behaviours in young children, affording learners opportunities to develop relevant skills. Here, we sought to investigate how scaling task constraints during 8 weeks of mini tennis training shaped backhand stroke development...
January 17, 2018: Human Movement Science
https://www.readbyqxmd.com/read/29352464/origin-of-heterogeneous-spiking-patterns-from-continuously-distributed-ion-channel-densities-a-computational-study-in-spinal-dorsal-horn-neurons
#9
Arjun Balachandar, Steven A Prescott
Neurons are often classified by spiking pattern. Yet some neurons exhibit distinct patterns under subtly different test conditions, which suggests that they operate near an abrupt transition, or bifurcation. A set of such neurons may exhibit heterogeneous spiking patterns not because of qualitative differences in which ion channels they express, but rather because quantitative differences in expression levels cause neurons to operate on opposite sides of a bifurcation. Neurons in the spinal dorsal horn, for example, respond to somatic current injection with patterns that include tonic-, single-, gap-, delayed- and reluctant-spiking...
January 20, 2018: Journal of Physiology
https://www.readbyqxmd.com/read/29351994/full-molecular-trajectories-of-rna-polymerase-at-single-base-pair-resolution
#10
Maurizio Righini, Antony Lee, Cristhian Cañari-Chumpitaz, Troy Lionberger, Ronen Gabizon, Yves Coello, Ignacio Tinoco, Carlos Bustamante
In recent years, highly stable optical tweezers systems have enabled the characterization of the dynamics of molecular motors at very high resolution. However, the motion of many motors with angstrom-scale dynamics cannot be consistently resolved due to poor signal-to-noise ratio. Using an acousto-optic deflector to generate a "time-shared" dual-optical trap, we decreased low-frequency noise by more than one order of magnitude compared with conventional dual-trap optical tweezers. Using this instrument, we implemented a protocol that synthesizes single base-pair trajectories, which are used to test a Large State Space Hidden Markov Model algorithm to recover their individual steps...
January 19, 2018: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29351781/mindmap-establishing-an-integrated-database-infrastructure-for-research-in-ageing-mental-well-being-and-the-urban-environment
#11
Mariëlle A Beenackers, Dany Doiron, Isabel Fortier, J Mark Noordzij, Erica Reinhard, Emilie Courtin, Martin Bobak, Basile Chaix, Giuseppe Costa, Ulrike Dapp, Ana V Diez Roux, Martijn Huisman, Emily M Grundy, Steinar Krokstad, Pekka Martikainen, Parminder Raina, Mauricio Avendano, Frank J van Lenthe
BACKGROUND: Urbanization and ageing have important implications for public mental health and well-being. Cities pose major challenges for older citizens, but also offer opportunities to develop, test, and implement policies, services, infrastructure, and interventions that promote mental well-being. The MINDMAP project aims to identify the opportunities and challenges posed by urban environmental characteristics for the promotion and management of mental well-being and cognitive function of older individuals...
January 19, 2018: BMC Public Health
https://www.readbyqxmd.com/read/29348907/microsatellite-stability-and-mismatch-repair-proficiency-in-nasopharyngeal-carcinoma-may-not-predict-programmed-death-1-blockade-resistance
#12
Xiyi Liao, Liang Zhao, Sangang Wu, Hua Zheng, Haojun Chen, Huan Zhang, ZiJing Wang, Qin Lin
The US FDA granted accelerated approval to pembrolizumab for microsatellite instability-high and mismatch repair deficient cancers. The response of programmed death-1 blockade in mismatch repair proficiency (pMMR) colorectal cancer is very poor, however, whether such treatment is effective in pMMR nasopharyngeal carcinoma (NPC) remains unknown. We report a case of a 51-year-old man with NPC. PET-CT scan revealed a space-occupying lesion in the left lung, and the pathologic result confirmed the occupying lesion originated from NPC...
December 22, 2017: Oncotarget
https://www.readbyqxmd.com/read/29347674/alternative-derivation-of-exact-law-for-compressible-and-isothermal-magnetohydrodynamics-turbulence
#13
N Andrés, F Sahraoui
The exact law for fully developed homogeneous compressible magnetohydrodynamics (CMHD) turbulence is derived. For an isothermal plasma, without the assumption of isotropy, the exact law is expressed as a function of the plasma velocity field, the compressible Alfvén velocity, and the scalar density, instead of the Elsasser variables used in previous works. The theoretical results show four different types of terms that are involved in the nonlinear cascade of the total energy in the inertial range. Each category is examined in detail, in particular, those that can be written either as source or flux terms...
November 2017: Physical Review. E
https://www.readbyqxmd.com/read/29347388/finite-volume-method-for-self-consistent-field-theory-of-polymers-material-conservation-and-application
#14
Daeseong Yong, Jaeup U Kim
For the purpose of checking material conservation of various numerical algorithms used in the self-consistent-field theory (SCFT) of polymeric systems, we develop an algebraic method using matrix and bra-ket notation, which traces the Hermiticity of the product of the volume and evolution matrices. Algebraic tests for material conservation reveal that the popular pseudospectral method in the Cartesian grid conserves material perfectly, while the finite-volume method (FVM) is the proper tool when real-space SCFT with the Crank-Nicolson method is adopted in orthogonal coordinate systems...
December 2017: Physical Review. E
https://www.readbyqxmd.com/read/29347183/quantum-dynamics-of-long-range-interacting-systems-using-the-positive-p-and-gauge-p-representations
#15
S Wüster, J F Corney, J M Rost, P Deuar
We provide the necessary framework for carrying out stochastic positive-P and gauge-P simulations of bosonic systems with long-range interactions. In these approaches, the quantum evolution is sampled by trajectories in phase space, allowing calculation of correlations without truncation of the Hilbert space or other approximations to the quantum state. The main drawback is that the simulation time is limited by noise arising from interactions. We show that the long-range character of these interactions does not further increase the limitations of these methods, in contrast to the situation for alternatives such as the density matrix renormalization group...
July 2017: Physical Review. E
https://www.readbyqxmd.com/read/29346438/colonization-of-the-cervicovaginal-space-with-gardnerella-vaginalis-leads-to-local-inflammation-and-cervical-remodeling-in-pregnant-mice
#16
Luz-Jeannette Sierra, Amy G Brown, Guillermo O Barilá, Lauren Anton, Carrie E Barnum, Snehal S Shetye, Louis J Soslowsky, Michal A Elovitz
The role of the cervicovaginal (CV) microbiome in regulating cervical function during pregnancy is poorly understood. Gardnerella vaginalis (G. vaginalis) is the most common bacteria associated with the diagnosis of bacterial vaginosis (BV). While BV has been associated with preterm birth (PTB), clinical trials targeting BV do not decrease PTB rates. It remains unknown if G. vaginalis is capable of triggering molecular, biomechanical and cellular events that could lead to PTB. The objective of this study was to determine if cervicovaginal colonization with G...
2018: PloS One
https://www.readbyqxmd.com/read/29345924/domain-based-local-pair-natural-orbital-version-of-mukherjee-s-state-specific-coupled-cluster-method
#17
Jiri Brabec, Jakub Lang, Masaaki Saitow, Jiri Pittner, Frank Neese, Ondrej Demel
This article reports development of a local variant of Mukherjee's state specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of correlation energy was recovered, with respect to the conventional MkCC method...
January 18, 2018: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29344172/potential-factors-influencing-the-development-of-oral-tongue-squamous-cell-carcinoma-in-young-mature-patients-lingual-position-of-the-mandibular-second-molar-and-narrow-tongue-space
#18
Yusoon Kim, Kohei Okuyama, Yasuyuki Michi, Yoshio Ohyama, Narikazu Uzawa, Satoshi Yamaguchi
The lingual position of the mandibular second molar and narrow tongue space are associated with oral tongue squamous cell carcinoma (OTSCC) development in young mature patients. The present study aimed to assess the role of the mandibular second molar position and tongue space in young mature patients with OTSCC. The medical records of 21 patients with OTSCC aged <50 years, who had an intact mandibular second molar and had undergone computed tomography (CT) imaging between April 2009 and December 2015 at the Section of Maxillofacial Surgery in Tokyo Medical and Dental University, were retrospectively examined...
December 2017: Oncology Letters
https://www.readbyqxmd.com/read/29343658/differences-in-signal-intensity-and-enhancement-on-mr-images-of-the-perivascular-spaces-in-the-basal-ganglia-versus-those-in-white-matter
#19
Shinji Naganawa, Toshiki Nakane, Hisashi Kawai, Toshiaki Taoka
PURPOSE: To elucidate differences between the perivascular space (PVS) in the basal ganglia (BG) versus that found in white matter (WM) using heavily T2-weighted FLAIR (hT2-FL) in terms of 1) signal intensity on non-contrast enhanced images, and 2) the degree of contrast enhancement by intravenous single dose administration of gadolinium based contrast agent (IV-SD-GBCA). MATERIALS AND METHODS: Eight healthy men and 13 patients with suspected endolymphatic hydrops were included...
January 18, 2018: Magnetic Resonance in Medical Sciences: MRMS
https://www.readbyqxmd.com/read/29343657/combining-segmented-grey-and-white-matter-images-improves-voxel-based-morphometry-for-the-case-of-dilated-lateral-ventricles
#20
Masami Goto, Osamu Abe, Shigeki Aoki, Koji Kamagata, Masaaki Hori, Tosiaki Miyati, Tsutomu Gomi, Tohoru Takeda
PURPOSE: To evaluate the error in segmented tissue images and to show the usefulness of the brain image in voxel-based morphometry (VBM) using Statistical Parametric Mapping (SPM) 12 software and 3D T1-weighted magnetic resonance images (3D-T1WIs) processed to simulate idiopathic normal pressure hydrocephalus (iNPH). MATERIALS AND METHODS: VBM analysis was performed on sagittal 3D-T1WIs obtained in 22 healthy volunteers using a 1.5T MR scanner. Regions of interest for the lateral ventricles of all subjects were carefully outlined on the original 3D-T1WIs, and two types of simulated 3D-T1WI were also prepared (non-dilated 3D-T1WI as normal control and dilated 3D-T1WI to simulate iNPH)...
January 18, 2018: Magnetic Resonance in Medical Sciences: MRMS
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