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https://www.readbyqxmd.com/read/28527434/prediction-of-many-electron-wavefunctions-using-atomic-potentials
#1
Fariba Nazari, Jerry L Whitten
For a given many-electron molecule, it is possible to define a corresponding one-electron Schrödinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single- and multi-determinant wavefunctions for the molecule. The energy is not predicted and must be evaluated by calculating Coulomb and exchange interactions over the predicted orbitals. Potentials are found by minimizing the energy of predicted wavefunctions. There exist slightly less accurate average potentials for first-row atoms that can be used without modification in different molecules...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28525785/denitrifying-woodchip-bioreactor-and-phosphorus-filter-pairing-to-minimize-pollution-swapping
#2
Laura E Christianson, Christine Lepine, Philip L Sibrell, Chad Penn, Steven T Summerfelt
Pairing denitrifying woodchip bioreactors and phosphorus-sorbing filters provides a unique, engineered approach for dual nutrient removal from waters impaired with both nitrogen (N) and phosphorus (P). This column study aimed to test placement of two P-filter media (acid mine drainage treatment residuals and steel slag) relative to a denitrifying system to maximize N and P removal and minimize pollution swapping under varying flow conditions (i.e., woodchip column hydraulic retention times (HRTs) of 7.2, 18, and 51 h; P-filter HRTs of 7...
May 11, 2017: Water Research
https://www.readbyqxmd.com/read/28515319/the-h-region-of-twin-arginine-signal-peptides-supports-productive-binding-of-bacterial-tat-precursor-proteins-to-the-tatbc-receptor-complex
#3
Agnes Ulfig, Julia Fröbel, Frank Lausberg, Anne-Sophie Blümmel, Anna Katharina Heide, Matthias Müller, Roland Freudl
The twin arginine translocation (Tat) pathway transports folded proteins across bacterial membranes. Tat precursor proteins possess a conserved twin-arginine (RR) motif in their signal peptides that is involved in their binding to the Tat translocase, but some facets of this interaction remain unclear. Here, we investigated the role of the hydrophobic (h-) region of the Escherichia coli TMAO reductase (TorA) signal peptide in TatBC receptor binding in vivo and in vitro. We show that besides the RR motif, a minimal functional h-region in the signal peptide is required for Tat-dependent export in E...
May 17, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28513922/impact-of-sampling-interval-in-training-data-acquisition-on-intrafractional-predictive-accuracy-of-indirect-dynamic-tumor-tracking-radiotherapy
#4
Nobutaka Mukumoto, Mitsuhiro Nakamura, Mami Akimoto, Yuki Miyabe, Kenji Yokota, Yukinori Matsuo, Takashi Mizowaki, Masahiro Hiraoka
PURPOSE: To explore the effect of sampling interval of training data acquisition on the intrafractional prediction error of surrogate signal-based dynamic tumor-tracking using a gimbal-mounted linac. MATERIALS AND METHODS: Twenty pairs of respiratory motions were acquired from 20 patients (ten lung, five liver, and five pancreatic cancer patients) who underwent dynamic tumor-tracking with the Vero4DRT. First, respiratory motions were acquired as training data for an initial construction of the prediction model before the irradiation...
May 17, 2017: Medical Physics
https://www.readbyqxmd.com/read/28512438/are-neurodynamic-organizations-a-fundamental-property-of-teamwork
#5
Ronald H Stevens, Trysha L Galloway
When performing a task it is important for teams to optimize their strategies and actions to maximize value and avoid the cost of surprise. The decisions teams make sometimes have unintended consequences and they must then reorganize their thinking, roles and/or configuration into corrective structures more appropriate for the situation. In this study we ask: What are the neurodynamic properties of these reorganizations and how do they relate to the moment-by-moment, and longer, performance-outcomes of teams?...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/28505067/risk-assessment-of-florists-exposed-to-pesticide-residues-through-handling-of-flowers-and-preparing-bouquets
#6
Khaoula Toumi, Laure Joly, Christiane Vleminckx, Bruno Schiffers
Flowers are frequently treated with pesticides and, as a result, florists handling daily a large number of flowers can be exposed to pesticide residues. A study was conducted among twenty volunteer florists located in Namur Province and in the Brussels Capital Region of Belgium in order to assess their potential dermal exposure to dislodgeable pesticide residues transferred from flowers to hands. Two pairs of cotton gloves were worn during two consecutive half days while handling flowers and preparing bouquets (from min 2 h to max 3 h/day)...
May 13, 2017: International Journal of Environmental Research and Public Health
https://www.readbyqxmd.com/read/28504684/fully-automated-5-plex-fluorescent-immunohistochemistry-with-tyramide-signal-amplification-and-same-species-antibodies
#7
Wenjun Zhang, Antony Hubbard, Tobin Jones, Adriana Racolta, Srabani Bhaumik, Nick Cummins, Liping Zhang, Karl Garsha, Frank Ventura, Mark R Lefever, Zhenqiang Lu, John K Hurley, William A Day, Lidija Pestic-Dragovich, Larry E Morrison, Lei Tang
The ability to simultaneously visualize the presence, abundance, location and functional state of many targets in cells and tissues has been described as a true next-generation approach in immunohistochemistry (IHC). A typical requirement for multiplex IHC (mIHC) is the use of different animal species for each primary (1°Ab) and secondary (2°Ab) antibody pair. Although 1°Abs from different species have been used with differently labeled species-specific 2°Abs, quite often the appropriate combination of antibodies is not available...
May 15, 2017: Laboratory Investigation; a Journal of Technical Methods and Pathology
https://www.readbyqxmd.com/read/28502597/determining-resident-sleep-during-and-after-call-with-commercial-sleep-monitoring-devices
#8
Duncan R Morhardt, Amy Luckenbaugh, Cathy Goldstein, Gary J Faerber
OBJECTIVE: To demonstrate that CAMDs are practical for monitoring resident sleep while on call. Studies that have directly monitored resident sleep are limited, likely due to both cost and difficulty in study interpretation. The advent of wearable commercial activity monitoring devices (CAMDs) that estimate sleep presents the opportunity to more readily evaluate resident sleep in physically active settings and "home call," an coverage arrangement familiar to urology programs. METHODS: Twelve urology residents were outfitted with Fitbit® Flex devices during "home call" for a total of 57 (of 64, or 89%) call/post-call night pairs...
May 10, 2017: Urology
https://www.readbyqxmd.com/read/28502569/an-in%C3%A2-vitro-comparison-study-of-the-use-of-a-drill-or-a-saw-in-the-hunsuck-dal-pont-modification-of-the-obwegeser-sagittal-split-osteotomy-in-pig-mandibles
#9
Roland Böckmann, Klaus Neuking, Peter Kessler
PURPOSE: Fracture lines in unfavorable locations are referred to as "bad splits" in a mandibular sagittal split osteotomy (SSO). Several modifications of the technique by Obwegeser have been introduced to minimize this risk. This in vitro study was performed to determine whether the shape of the osteotomy cut affects the torque and the fracture pattern of an SSO in pig mandibles. MATERIALS AND METHODS: In a split-mouth model, 16 mandibles were split according to the Hunsuck-Dal Pont modification of the Obwegeser technique...
April 17, 2017: Journal of Oral and Maxillofacial Surgery
https://www.readbyqxmd.com/read/28498697/single-nodal-loop-of-accidental-degeneracies-in-minimal-symmetry-triclinic-caas_-3
#10
Y Quan, Z P Yin, W E Pickett
The existence of closed loops of degeneracies in crystals has been intimately connected with associated crystal symmetries, raising the following question: What is the minimum symmetry required for topological character, and can one find an example? Triclinic CaAs_{3}, in the space group P1[over ¯] with only a center of inversion, has been found to display, without need for tuning, a nodal loop of accidental degeneracies with topological character, centered on one face of the Brillouin zone that is otherwise fully gapped...
April 28, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28495976/optogenetic-inhibition-of-ventral-pallidum-neurons-impairs-context-driven-salt-seeking
#11
Stephen E Chang, Elizabeth B Smedley, Katherine J Stansfield, Jeffrey J Stott, Kyle S Smith
Salt appetite, in which animals can immediately seek out salt when under a novel state of sodium deprivation, is a classic example of how homeostatic systems interface with learned associations to produce an on-the-fly updating of motivated behavior. Neural activity in the ventral pallidum (VP) has been shown to encode changes in the value of salt under such conditions, both the value of salt itself (Tindell et al., 2006) and the motivational value of its predictive cues (Tindell et al., 2009; Robinson & Berridge, 2013)...
May 11, 2017: Journal of Neuroscience: the Official Journal of the Society for Neuroscience
https://www.readbyqxmd.com/read/28492197/the-effect-of-atraumatic-restorative-treatment-on-adhesive-restorations-for-dental-caries-in-deciduous-molars
#12
Eliane Batista de Medeiros Serpa, Marayza Alves Clementino, Ana Flávia Granville-Garcia, Aronita Rosenblatt
BACKGROUND: Minimal invasive approaches to managing caries, such as partial caries removal techniques and atraumatic restorative treatment (ART), are showing increasing evidence of improved outcomes over the conventional complete caries removal. OBJECTIVE: To evaluate clinically and radiographically the effect of ART on restorations using restorative cement and glass ionomer cement (GIC) for dental caries in the deciduous molars of children aged between 4 and 8 years...
April 2017: Journal of the Indian Society of Pedodontics and Preventive Dentistry
https://www.readbyqxmd.com/read/28487824/significance-of-a-clean-tip-catheter-closed-suctioning-system-in-a-high-setting-ventilated-super-morbidly-obese-patient-with-profuse-respiratory-secretions
#13
Mohd Zulfakar Mazlan, Rhendra Hardy Mohd Zaini, Shamsul Kamalrujan Hassan, Saedah Ali, Sanihah Che Omar, Wan Mohd Nazaruddin Wan Hassan
INTRODUCTION: Closed suctioning is commonly used in the context of high-setting mechanical ventilation (MV), given its ability to prevent lung volume loss that otherwise accompanies open suctioning. However, closed suctioning systems (CSS) are not equivalent regarding components and capabilities, and thus this technique may be differentially effective to adequately clear patient secretions from an endotracheal tube (ETT), which is of paramount importance when the tube size makes the ETT particularly vulnerable to block by patient secretions...
2017: Respiratory Medicine Case Reports
https://www.readbyqxmd.com/read/28486038/word-segmentation-in-phonemically-identical-and-prosodically-different-sequences-using-cochlear-implants-a-case-study
#14
Anahita Basirat
Cochlear implant (CI) users frequently achieve good speech understanding based on phoneme and word recognition. However, there is a significant variability between CI users in processing prosody. The aim of this study was to examine the abilities of an excellent CI user to segment continuous speech using intonational cues. A post-lingually deafened adult CI user and 22 normal hearing (NH) subjects segmented phonemically identical and prosodically different sequences in French such as 'l'affiche' (the poster) versus 'la fiche' (the sheet), both [lafiʃ]...
2017: Clinical Linguistics & Phonetics
https://www.readbyqxmd.com/read/28485736/on-the-enzymatic-incorporation-of-an-imidazole-nucleotide-into-dna
#15
Pascal Röthlisberger, Fabienne Levi-Acobas, Ivo Sarac, Philippe Marlière, Piet Herdewijn, Marcel Hollenstein
The expansion of the genetic alphabet with an additional, artificial base pair is of high relevance for numerous applications in synthetic biology. The enzymatic construction of metal base pairs is an alluring strategy that would ensure orthogonality to canonical nucleic acids. So far, very little is known on the enzymatic fabrication of metal base pairs. Here, we report on the synthesis and the enzymatic incorporation of an imidazole nucleotide into DNA. The imidazole nucleotide dIm is known to form highly stable dIm-Ag(+)-dIm artificial base pairs that cause minimal structural perturbation of DNA duplexes and was considered to be an ideal candidate for the enzymatic construction of metal base pairs...
May 9, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/28477231/comparison-of-the-free-and-ligand-bound-imino-hydrogen-exchange-rates-for-the-cocaine-binding-aptamer
#16
Zachary R Churcher, Miguel A D Neves, Howard N Hunter, Philip E Johnson
Using NMR magnetization transfer experiments, the hydrogen exchange rate constants (k ex ) of the DNA imino protons in the cocaine-binding aptamer have been determined for the free, cocaine-bound, and quinine-bound states. The secondary structure of the cocaine-binding aptamer is composed of three stems built around a three-way junction. In the free aptamer the slowest exchanging imino protons are located in the middle of the stems. The highest k ex values were found for a nucleotide in the GAA loop of stem 3 and for nucleotides at the end of the stems that form the three-way junction structure and in the tandem GA mismatch...
May 5, 2017: Journal of Biomolecular NMR
https://www.readbyqxmd.com/read/28477147/high-interspecimen-variability-in-engagement-of-the-anterolateral-ligament-an-in-vitro-cadaveric-study
#17
REVIEW
Robert N Kent, James F Boorman-Padgett, Ran Thein, Jelle P van der List, Danyal H Nawabi, Thomas L Wickiewicz, Carl W Imhauser, Andrew D Pearle
BACKGROUND: Anterolateral ligament (ALL) reconstruction as an adjunct to anterior cruciate ligament (ACL) reconstruction remains a subject of clinical debate. This uncertainty may be driven in part by a lack of knowledge regarding where, within the range of knee motion, the ALL begins to carry force (engages). QUESTIONS/PURPOSES: (1) Does the ALL engage in the ACL-intact knee; and (2) where within the range of anterior tibial translation occurring in the ACL-sectioned knee does the ALL engage? METHODS: A robotic manipulator was used to measure anterior tibial translation, ACL forces, and ALL forces in 10 fresh-frozen cadaveric knees (10 donors; mean age, 41 ± 16 years; range, 20-64 years; eight male) in response to applied multiplanar torques...
May 5, 2017: Clinical Orthopaedics and related Research
https://www.readbyqxmd.com/read/28475760/evaluating-patients-walking-capacity-during-hospitalization-for-lung-cancer-resection%C3%A2
#18
Pedro A Esteban, Nieves Hernández, Nuria M Novoa, Gonzalo Varela
OBJECTIVES: The goal of this study was to describe non-supervised daily physical activity in patients during the period immediately following anatomical lung resection. METHODS: The study was an observational study on 50 consecutive patients (33 men) admitted for anatomical lung resection over a 4-month period. All cases were approached using a minimally invasive technique. Patients were instructed by nursing and physiotherapy staff and asked to wear a portable pedometer (Omron HJ-720 T-E2) from admission until hospital discharge, excluding the day of the operation and the first hours in the recovery room...
May 4, 2017: Interactive Cardiovascular and Thoracic Surgery
https://www.readbyqxmd.com/read/28475021/individualized-3d-printed-model-assisted-posterior-screw-fixation-for-the-treatment-of-craniovertebral-junction-abnormality-a-retrospective-study
#19
Fangyou Gao, Qu Wang, Chuangxi Liu, Bing Xiong, Tao Luo
OBJECTIVE This study was undertaken to evaluate the feasibility and efficacy of individualized 3D printed model-assisted posterior internal fixation in treating craniovertebral junction (CVJ) abnormalities. METHODS Forty-four patients (19 males and 25 females; mean age 36.5 ± 9.2 years, range 11-62 years; symptom duration 1 month-15 years) with a CVJ abnormality who were admitted to the authors' institution between April 2010 and April 2015 were retrospectively studied. The individualized 3D printed model of the CVJ was produced based on the individual CT data by use of 3D printing technology...
May 5, 2017: Journal of Neurosurgery. Spine
https://www.readbyqxmd.com/read/28474942/emergence-of-supersymmetric-quantum-electrodynamics
#20
Shao-Kai Jian, Chien-Hung Lin, Joseph Maciejko, Hong Yao
Supersymmetric (SUSY) gauge theories such as the minimal supersymmetric standard model play a fundamental role in modern particle physics, but have not been verified so far in nature. Here, we show that a SUSY gauge theory with dynamical gauge bosons and fermionic gauginos emerges naturally at the pair-density-wave (PDW) quantum phase transition on the surface of a correlated topological insulator hosting three Dirac cones, such as the topological Kondo insulator SmB_{6}. At the quantum tricritical point between the surface Dirac semimetal and nematic PDW phases, three massless bosonic Cooper pair fields emerge as the superpartners of three massless surface Dirac fermions...
April 21, 2017: Physical Review Letters
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