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https://www.readbyqxmd.com/read/29039936/what-are-the-physical-contents-of-hubbard-and-heisenberg-hamiltonian-interactions-extracted-from-broken-symmetry-dft-calculations-in-magnetic-compounds
#1
Gregoire David, Nathalie Guihery, Nicolas Ferré
Analytical expression of the interactions present in the Heisenberg Dirac van Vleck and Hubbard Hamiltonians have been derived as functions of both the energy of several broken symmetry DFT solutions and their expectation value of the S^2 spin operator. Then, following a strategy of decomposition of the magnetic exchange coupling into its main contributions (direct exchange, kinetic exchange and spin polarization) and using a recently proposed method of spin decontamination, values of these interactions have been extracted...
October 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29037635/the-immediate-effect-of-talocrural-joint-manipulation-on-functional-performance-of-15-40-years-old-athletes-with-chronic-ankle-instability-a-double-blind-randomized-clinical-trial
#2
Fahimeh Kamali, Ehsan Sinaei, Sara Bahadorian
OBJECTIVE: To evaluate the immediate effect of talocrural joint manipulation (TCJM) on functional performance of athletes with chronic ankle instability (CAI). PARTICIPANTS: Forty athletes (18males, 22females) with CAI divided into TCJM group (n = 20) and sham manipulation group (n = 20). INTERVENTION: TCJM was performed as a quick thrust on the involved talus, in the posterior direction. Sham manipulation was maintaining the same position, without any thrust...
October 2017: Journal of Bodywork and Movement Therapies
https://www.readbyqxmd.com/read/29034799/measurement-properties-of-a-test-battery-to-assess-postural-orientation-during-functional-tasks-in-patients-undergoing-acl-injury-rehabilitation
#3
Jenny Nae, Mark W Creaby, Gustav Nilsson, Kay M Crossley, Eva Ageberg
Study Design Cross-sectional study. Background Visual rating of postural orientation (PO) during functional tasks may be a valuable tool to track rehabilitation progress following anterior cruciate ligament (ACL) injury. A valid test battery assessing PO as a separate construct is lacking. Objectives To evaluate measurement properties of a test battery to assess PO in patients with ACL injury. Methods Content validity of functional tasks was assessed by expert focus group discussions. 51 patients (45% women) with ACL injury performed nine functional tasks of varying difficulty...
October 15, 2017: Journal of Orthopaedic and Sports Physical Therapy
https://www.readbyqxmd.com/read/29034479/scaling-of-the-ankle-extensor-muscle-tendon-units-and-the-biomechanical-implications-for-bipedal-hopping-locomotion-in-the-post-pouch-kangaroo-macropus-fuliginosus
#4
Edward P Snelling, Andrew A Biewener, Qiaohui Hu, David A Taggart, Andrea Fuller, Duncan Mitchell, Shane K Maloney, Roger S Seymour
Bipedal hopping is used by macropods, including rat-kangaroos, wallabies and kangaroos (superfamily Macropodoidea). Interspecific scaling of the ankle extensor muscle-tendon units in the lower hindlimbs of these hopping bipeds shows that peak tendon stress increases disproportionately with body size. Consequently, large kangaroos store and recover more strain energy in their tendons, making hopping more efficient, but their tendons are at greater risk of rupture. This is the first intraspecific scaling analysis on the functional morphology of the ankle extensor muscle-tendon units (gastrocnemius, plantaris and flexor digitorum longus) in one of the largest extant species of hopping mammal, the western grey kangaroo Macropus fuliginosus (5...
October 16, 2017: Journal of Anatomy
https://www.readbyqxmd.com/read/29032903/single-shot-femoral-nerve-block-does-not-cause-long-term-strength-and-functional-deficits-following-anterior-cruciate-ligament-reconstruction
#5
Kelechi R Okoroha, Lafi Khalil, Edward K Jung, Robert A Keller, Nathan E Marshall, Moneer Abouljoud, Derek Chan, Vasilios Moutzouros
PURPOSE: To determine if patients treated with a single-shot femoral nerve block have strength and functional deficits at 9-month follow-up. METHODS: Forty-three patients who underwent primary anterior cruciate ligament reconstructions were randomized to receive either a preoperative single-shot femoral nerve block or local infiltration anesthesia for primary pain control. All patients underwent a standardized comprehensive rehabilitation program postoperatively...
October 9, 2017: Arthroscopy: the Journal of Arthroscopic & related Surgery
https://www.readbyqxmd.com/read/29018061/association-between-mri-defined-osteoarthritis-pain-function-and-strength-3-10-years-following-knee-joint-injury-in-youth-sport
#6
Jackie L Whittaker, Clodagh M Toomey, Linda J Woodhouse, Jacob L Jaremko, Alberto Nettel-Aguirre, Carolyn A Emery
BACKGROUND: Youth and young adults who participate in sport have an increased risk of knee injury and subsequent osteoarthritis. Improved understanding of the relationship between structural and clinical outcomes postinjury could inform targeted osteoarthritis prevention interventions. This secondary analysis examines the association between MRI-defined osteoarthritis and self-reported and functional outcomes, 3-10 years following youth sport-related knee injury in comparison to healthy controls...
October 10, 2017: British Journal of Sports Medicine
https://www.readbyqxmd.com/read/29016194/outcomes-after-operative-and-nonoperative-treatment-of-proximal-hamstring-avulsions-a-systematic-review-and-meta-analysis
#7
Blake M Bodendorfer, Andrew J Curley, Joshua A Kotler, James M Ryan, Neha S Jejurikar, Anagha Kumar, William F Postma
BACKGROUND: No meta-analysis has compared outcomes of operative and nonoperative proximal hamstring avulsion treatment. PURPOSE: To compare outcomes of operative and nonoperative proximal hamstring avulsion treatment, including acute, chronic, partial, and complete repairs. STUDY DESIGN: Meta-analysis. METHODS: PubMed, CINAHL, SPORTdiscus, Cochrane Library, EMBASE, and Web of Science were searched up to July 2016. Three authors screened the studies and performed quality assessment using criteria from the Methodologic Index for Nonrandomized Studies...
October 1, 2017: American Journal of Sports Medicine
https://www.readbyqxmd.com/read/29016126/exact-open-quantum-system-dynamics-using-the-hierarchy-of-pure-states-hops
#8
Richard Hartmann, Walter T Strunz
We show that the general and numerically exact \emph{Hierarchy of Pure States} method (HOPS) is very well applicable to calculate the reduced dynamics of an open quantum system. In particular we focus on environments with a sub-Ohmic spectral density (SD) resulting in an algebraic decay of the bath correlation function (BCF). The universal applicability of HOPS, reaching from weak to strong coupling for zero and non-zero temperature, is demonstrated by solving the spin-boson model for which we find perfect agreement with other methods, each one suitable for a special regime of parameters...
October 10, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28991418/agrochemical-lead-optimization-by-scaffold-hopping
#9
REVIEW
Clemens Lamberth
Scaffold hopping, the exchange of a specific portion of a potential active ingredient by another substructure with the aim to find isofunctional molecular structures with significantly different molecular backbones, often offers the chance in lead discovery or optimization to mitigate problems related to toxicity, intellectual property, and insufficient potency or stability. Scaffold hopping tools such as isosteric ring replacement including 1,3 nitrogen shift and cyclic imine - amide isosterism, but also ring opening and ring closure approaches, functional group isosterism, reversion of functional groups, chain shortening, chain lengthening, and scaffolds delivered by natural products have become a permanent fixture of the innovation and optimization process in crop protection research...
October 9, 2017: Pest Management Science
https://www.readbyqxmd.com/read/28985189/charge-carrier-transport-in-defective-reduced-graphene-oxide-as-quantum-dots-and-nanoplatelets-in-multilayer-films
#10
Mawin Martinez Martínez, Rafael Furlan de Oliveira, Tiago Pedroso de Almeida, Rafael Cintra Hensel, Carlos César Bof Bufon, Varlei Rodrigues, Marcelo A Pereira-da-Silva, Ângelo L Gobbi, Maria Helena O Piazzetta, Antonio Riul
Graphene is a breakthrough 2D material due to its unique mechanical, electrical, and thermal properties, with considerable responsiveness in real applications. However, the coverage of large areas with pristine graphene is a challenge and graphene derivatives have been alternatively exploited to produce hybrid and composite materials that allow for new developments, considering also the handling of large areas using distinct methodologies. For electronic applications it is highly keen the investigation of electrical properties of graphene derivatives and related composites to determine whether the characteristic 2D charge transport of pristine graphene is preserved...
October 6, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28978438/deciphering-intrinsic-inter-subunit-couplings-that-lead-to-sequential-hydrolysis-of-f1-atpase-ring
#11
Liqiang Dai, Holger Flechsig, Jin Yu
Rotary sequential hydrolysis of the metabolic machine F1-ATPase is a prominent manifestation of high coordination among multiple chemical sites in ring-shaped molecular machines, and it is also functionally essential for F1 to tightly couple chemical reactions and central γ-shaft rotation. High-speed AFM experiments have identified that sequential hydrolysis is maintained in the F1 stator ring even in the absence of the γ-rotor. To explore the origins of intrinsic sequential performance, we computationally investigated essential inter-subunit couplings on the hexameric ring of mitochondrial and bacterial F1...
October 3, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28958620/discovery-and-sar-of-a-novel-series-of-natriuretic-peptide-receptor-a-npr-a-agonists
#12
Takehiko Iwaki, Yuji Nakamura, Taisaku Tanaka, Yasuyuki Ogawa, Osamu Iwamoto, Yoshihiko Okamura, Yumi Kawase, Mayumi Furuya, Yoshiaki Oyama, Takahiro Nagayama
Novel thienopyrimidine compounds 2 and 3 were discovered from high-throughput screening as Natriuretic Peptide Receptor A (NPR-A) agonists. Scaffold hopping of a thienopyrimidine ring to a quinazoline ring, introduction of the basic functional group and optimization of the substituent on the 6-position of the benzene ring of quinazoline led to improved agonistic activity. We discovered compound 48, which showed potent agonistic activity for NPR-A with an EC50 value of 0.073μM, indicating 350-fold potency compared to the hit compound 3...
September 18, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28954801/functional-performance-6-months-after-acl-reconstruction-can-predict-return-to-participation-in-the-same-preinjury-activity-level-12-and-24-months-after-surgery
#13
Zakariya Nawasreh, David Logerstedt, Kathleen Cummer, Michael Axe, May Arna Risberg, Lynn Snyder-Mackler
BACKGROUND: Assessing athletes' readiness is a key component for successful outcomes after ACL reconstruction (ACLR). OBJECTIVES: To investigate whether return-to-activity criteria, individually or in combination, at 6 months after ACLR can predict return to participation in the same preinjury activity level at 12 and 24 months after ACLR. METHODS: Ninety-five level I/II participants completed return-to-activity criteria testing (isometric quadriceps index, single-legged hop tests, Knee Outcome Survey-Activities of Daily Living Scale (KOS-ADLS) and Global Rating Score (GRS)) at 6 months after ACLR...
September 27, 2017: British Journal of Sports Medicine
https://www.readbyqxmd.com/read/28950615/survival-probability-in-a-quenched-majorana-chain-with-an-impurity
#14
Atanu Rajak, Tanay Nag
We investigate the dynamics of a one-dimensional p-wave superconductor with next-nearest-neighbor hopping and superconducting interaction derived from a three-spin interacting Ising model in transverse field by mapping to Majorana fermions. The next-nearest-neighbor hopping term leads to a new topological phase containing two zero-energy Majorana modes at each end of an open chain, compared to a nearest-neighbor p-wave superconducting chain. We study the Majorana survival probability (MSP) of a particular Majorana edge state when the initial Hamiltonian (H_{i}) is changed to the quantum critical as well as off-critical final Hamiltonian (H_{f}), which additionally contains an impurity term (H_{imp}) that breaks the time-reversal invariance...
August 2017: Physical Review. E
https://www.readbyqxmd.com/read/28950510/crossover-from-compact-to-branched-films-in-electrodeposition-with-surface-diffusion
#15
F D A Aarão Reis, Dung di Caprio, Abdelhafed Taleb
We study a model for thin film electrodeposition in which instability development by preferential adsorption and reduction of cations at surface peaks competes with surface relaxation by diffusion of the adsorbates. The model considers cations moving in a supported electrolyte, adsorption and reduction when they reach the film surface, and consequent production of mobile particles that execute activated surface diffusion, which is represented by a sequence of random hops to neighboring lattice sites with a maximum of G hop attempts (G≫1), a detachment probability ε<1 per neighboring particle, and a no-desorption condition...
August 2017: Physical Review. E
https://www.readbyqxmd.com/read/28944006/regulation-of-gene-expression-is-associated-with-tolerance-of-the-arctic-copepod-calanus-glacialis-to-co2-acidified-sea-water
#16
Allison Bailey, Pierre De Wit, Peter Thor, Howard I Browman, Reidun Bjelland, Steven Shema, David M Fields, Jeffrey A Runge, Cameron Thompson, Haakon Hop
Ocean acidification is the increase in seawater pCO 2 due to the uptake of atmospheric anthropogenic CO 2, with the largest changes predicted to occur in the Arctic seas. For some marine organisms, this change in pCO 2, and associated decrease in pH, represents a climate change-related stressor. In this study, we investigated the gene expression patterns of nauplii of the Arctic copepod Calanus glacialis cultured at low pH levels. We have previously shown that organismal-level performance (development, growth, respiration) of C...
September 2017: Ecology and Evolution
https://www.readbyqxmd.com/read/28939817/extreme-magneto-transport-of-bulk-carbon-nanotubes-in-sorted-electronic-concentrations-and-aligned-high-performance-fiber
#17
John S Bulmer, Agnieszka Lekawa-Raus, Dwight G Rickel, Fedor F Balakirev, Krzysztof K Koziol
We explored high-field (60 T) magneto-resistance (MR) with two carbon nanotube (CNT) material classes: (1) unaligned single-wall CNTs (SWCNT) films with controlled metallic SWCNT concentrations and doping degree and (2) CNT fiber with aligned, long-length microstructure. All unaligned SWCNT films showed localized hopping transport where high-field MR saturation definitively supports spin polarization instead of a more prevalent wave function shrinking mechanism. Nitric acid exposure induced an insulator to metal transition and reduced the positive MR component...
September 22, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28931724/vps18-recruits-vps41-to-the-human-hops-complex-via-a-ring-ring-interaction
#18
Morag Hunter, Edward J Scourfield, Edward Emmott, Stephen C Graham
Eukaryotic cells use conserved multisubunit membrane tethering complexes, including CORVET and HOPS, to control the fusion of endomembranes. These complexes have been extensively studied in yeast, but to date there have been far fewer studies of metazoan CORVET and HOPS. Both of these complexes comprise six subunits: a common four-subunit core and two unique subunits. Once assembled, these complexes function to recognise specific endosomal membrane markers and facilitate SNARE-mediated membrane fusion. CORVET promotes the homotypic fusion of early endosomes, while HOPS promotes the fusion of lysosomes to late endosomes and autophagosomes...
September 20, 2017: Biochemical Journal
https://www.readbyqxmd.com/read/28930873/preseason-functional-test-scores-are-associated-with-future-sports-injury-in-female-collegiate-athletes
#19
Jason Brumitt, Bryan Heiderscheit, Robert Manske, Paul E Niemuth, Alma Mattocks, Mitchell J Rauh
Recent prospective cohort studies have reported preseason functional performance test (FPT) measures and associations with future risk of injury; however, the findings associated with these studies have been equivocal. The purpose of this study was to determine the ability of a battery of FPTs as a preseason screening tool to identify female Division III (D III) collegiate athletes who may be at risk for a non-contact time-loss injury to the lower quadrant [LQ = low back and lower extremities]. One hundred six female D III athletes were recruited for this study...
September 11, 2017: Journal of Strength and Conditioning Research
https://www.readbyqxmd.com/read/28926182/water-dynamics-and-proton-transport-mechanisms-of-nafion%C3%A2-117-phosphotungstic-acid-composite-membrane-a-molecular-dynamics-study
#20
Saeed Akbari, Mohammad Taghi Hamed Mosavian, Ali Ahmadpour, Fatemeh Moosavi
Nafion®/phosphotungstic acid composite membrane and impact of varying concentration of heteropoly acid (HPA) on the well-known effective mechanisms of proton transport were investigated using classical and quantum hopping molecular dynamics simulation. Our simulations demonstrated that the HPA particles exhibited a favorable influence on Grotthuss mechanism in proton transportation at low hydration levels. From radial distribution function examinations, it was found that HPA particles were solvated with water and also exhibited stronger affinity toward hydronium ions...
September 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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