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https://www.readbyqxmd.com/read/28644677/young-athletes-after-anterior-cruciate-ligament-reconstruction-with-single-leg-landing-asymmetries-at-the-time-of-return-to-sport-demonstrate-decreased-knee-function-2-years-later
#1
Matthew P Ithurburn, Mark V Paterno, Kevin R Ford, Timothy E Hewett, Laura C Schmitt
BACKGROUND: Previous work shows that young athletes after anterior cruciate ligament reconstruction (ACLR) demonstrate single-leg (SL) landing movement asymmetries at the time of return to sport (RTS); however, the effect of movement asymmetries on longitudinal knee-related function after ACLR has not been examined. Hypothesis/Purpose: The purpose of this study was to examine the effect of SL drop-landing movement symmetry at the time of RTS on knee-related function 2 years later in young athletes after ACLR...
June 1, 2017: American Journal of Sports Medicine
https://www.readbyqxmd.com/read/28644652/topological-insulators-in-amorphous-systems
#2
Adhip Agarwala, Vijay B Shenoy
Much of the current understanding of topological insulators, which informs the experimental search for topological materials and systems, is based on crystalline band theory, where local electronic degrees of freedom at different crystal sites hybridize with each other in ways that produce nontrivial topology. Here we provide a novel theoretical demonstration of realizing topological phases in amorphous systems, as exemplified by a set of sites randomly located in space. We show this by constructing hopping models on such random lattices whose gapped ground states are shown to possess nontrivial topological nature (characterized by Bott indices) that manifests as quantized conductances in systems with a boundary...
June 9, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28640634/structure-prediction-for-surface-induced-phases-of-organic-monolayers-overcoming-the-combinatorial-bottleneck
#3
Veronika Obersteiner, Michael Scherbela, Lukas Hörmann, Daniel Wegner, Oliver T Hofmann
Structure determination and prediction pose a major challenge to computational material science, demanding efficient global structure search techniques tailored to identify promising and relevant candidates. A major bottleneck is the fact that, due to the many combinatorial possibilities, there are too many possible geometries to be sampled exhaustively. Here, an innovative computational approach to overcome this problem is presented, that explores the potential energy landscape of commensurate organic/inorganic interfaces where the orientation and conformation of the molecules in the tightly packed layer is close to a favorable geometry adopted by isolated molecules on the surface...
June 22, 2017: Nano Letters
https://www.readbyqxmd.com/read/28640604/parametrizaton-of-a-reactive-force-field-reaxff-for-molecular-dynamics-simulations-of-si-nanoparticles
#4
Giovanni Barcaro, Susanna Monti, Luca Sementa, Vincenzo Carravetta
A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modelling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search...
June 22, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28637767/a-short-region-upstream-of-the-yeast-vacuolar-qa-snare-heptad-repeats-promotes-membrane-fusion-through-enhanced-snare-complex-assembly
#5
Hongki Song, William Wickner
While SNARE heptad-repeats are well studied, SNAREs also have upstream N-domains of indeterminate function. The assembly of yeast vacuolar SNAREs into complexes for fusion can be studied in chemically-defined reactions. Complementary proteoliposomes bearing a Rab:GTP and either the vacuolar R-SNARE or one of the 3 integrally-anchored Q-SNAREs were incubated with the tethering/SM protein complex HOPS and the two other soluble SNAREs (lacking a trans-membrane anchor) or their SNARE heptad-repeat domains. Fusion required a trans-membrane anchored R-SNARE on one membrane and an anchored Q-SNARE on the other...
June 21, 2017: Molecular Biology of the Cell
https://www.readbyqxmd.com/read/28635958/origin-of-fast-ion-diffusion-in-super-ionic-conductors
#6
Xingfeng He, Yizhou Zhu, Yifei Mo
Super-ionic conductor materials have great potential to enable novel technologies in energy storage and conversion. However, it is not yet understood why only a few materials can deliver exceptionally higher ionic conductivity than typical solids or how one can design fast ion conductors following simple principles. Using ab initio modelling, here we show that fast diffusion in super-ionic conductors does not occur through isolated ion hopping as is typical in solids, but instead proceeds through concerted migrations of multiple ions with low energy barriers...
June 21, 2017: Nature Communications
https://www.readbyqxmd.com/read/28632141/phase-transitions-of-the-dimerized-kane-mele-model-with-without-the-strong-interaction
#7
Tao Du, Yue-Xun Li, Yan Li, He-Lin Lu, Hui Zhang
The dimerized Kane-Mele model with/without the strong interaction is studied using analytical methods. The boundary of the topological phase transition of the model without strong interaction is obtained. Our results show that the occurrence of the transition only depends on dimerized parameter α . From the one-particle spectrum, we obtain the completed phase diagram including the quantum spin Hall (QSH) state and the topologically trivial insulator. Then, using different mean-field methods, we investigate the Mott transition and the magnetic transition of the strongly correlated dimerized Kane-Mele model...
June 20, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28631342/efficacy-of-a-high-observation-protocol-in-major-head-and-neck-cancer-surgery-a-prospective-study
#8
Brittany Barber, Jeffrey Harris, Cameron Shillington, Shannon Rychlik, Joseph Dort, Michael Meier, Angela Estey, Adam Elwi, Patty Wickson, Michael Buss, David Zygun, Kal Ansari, Vincent Biron, Daniel O'Connell, Hadi Seikaly
BACKGROUND: The purpose of this study was to optimize an existing clinical care pathway (CCP) for head and neck cancer with a high-observation protocol (HOP) and to determine the effect on length of intensive care unit (ICU) admission and length of stay in hospital (LOS). METHODS: The HOP mandated initiation of spontaneous breathing trials before the conclusion of the surgery, weaning of sedation, and limiting mechanical ventilation. All patients with head and neck cancer undergoing primary surgery on the HOP were compared to a historical cohort regarding length of ICU admission, ICU readmissions, and LOS...
June 20, 2017: Head & Neck
https://www.readbyqxmd.com/read/28630907/wind-invariant-saltation-heights-imply-linear-scaling-of-aeolian-saltation-flux-with-shear-stress
#9
Raleigh L Martin, Jasper F Kok
Wind-driven sand transport generates atmospheric dust, forms dunes, and sculpts landscapes. However, it remains unclear how the flux of particles in aeolian saltation-the wind-driven transport of sand in hopping trajectories-scales with wind speed, largely because models do not agree on how particle speeds and trajectories change with wind shear velocity. We present comprehensive measurements, from three new field sites and three published studies, showing that characteristic saltation layer heights remain approximately constant with shear velocity, in agreement with recent wind tunnel studies...
June 2017: Science Advances
https://www.readbyqxmd.com/read/28629220/ring-polymer-surface-hopping-incorporating-nuclear-quantum-effects-into-nonadiabatic-molecular-dynamics-simulations
#10
Farnaz A Shakib, Pengfei Huo
We apply a recently proposed ring polymer surface hopping (RPSH) approach to investigate the real-time nonadiabatic dynamics with explicit nuclear quantum effects. The nonadibatic electronic transitions are described through Tully's fewest-switches surface hopping algorithm and the motion of the nuclei are quantized through the ring polymer Hamiltonian in the extended phase space. Applying the RPSH method to simulate Tully's avoided crossing models, we demonstrate the critical role of the nuclear tunneling effect and zero-point energy for accurately describing the transmission and reflection probabilities with low initial momenta...
June 22, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28628950/flexible-fused-azomethine-boron-complex-thermochromic-luminescence-and-thermosalient-behaviors-in-structural-transitions-between-crystalline-polymorphs
#11
Shunsuke Ohtani, Masayuki Gon, Kazuo Tanaka, Yoshiki Chujo
This manuscript reports the multi-functional boron complex presenting aggregation-induced emission (AIE), crystallization-induced emission enhancement (CIEE) and thermosalient behaviors accompanying thermochromic luminescence during crystal-crystal transitions by employing the fused azomethine ligand. In particular, we propose that these properties can be explained by molecular "flexibility" toward external stimuli including temperature changes and photo-excitation, and two types of crystal polymorphs having different absorption and luminescent properties were obtained...
June 19, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28627889/measuring-spatially-resolved-collective-ionic-transport-on-lithium-battery-cathodes-using-atomic-force-microscopy
#12
Aaron Mascaro, Zi Wang, Pierre Hovington, Yoichi Miyahara, Andrea Paolella, Vincent Gariepy, Zimin Feng, Tyler Enright, Connor Aiken, Karim Zaghib, Kirk H Bevan, Peter Grutter
One of the main challenges in improving fast charging lithium-ion batteries is the development of suitable active materials for cathodes and anodes. Many materials suffer from unacceptable structural changes under high currents and/or low intrinsic conductivities. Experimental measurements are required to optimize these properties, but few techniques are able to spatially resolve ionic transport properties at small length scales. Here we demonstrate an atomic force microscope (AFM)-based technique to measure local ionic transport on LiFePO4 to correlate with the structural and compositional analysis of the same region...
June 21, 2017: Nano Letters
https://www.readbyqxmd.com/read/28627872/xanthohumol-blocks-proliferation-and-migration-of-vascular-smooth-muscle-cells-in-vitro-and-reduces-neointima-formation-in-vivo
#13
Rongxia Liu, Elke H Heiss, Daniel Schachner, Baohong Jiang, Wanhui Liu, Johannes M Breuss, Verena M Dirsch, Atanas G Atanasov
Xanthohumol (1) is a principal prenylated chalcone found in hops. The aim of this study was to examine its influence on platelet-derived growth factor (PDGF)-BB-triggered vascular smooth muscle cell (VSMC) proliferation and migration in vitro and on experimentally induced neointima formation in vivo. Quantification of resazurin conversion indicated that 1 can inhibit PDGF-BB-induced VSMC proliferation concentration-dependently (IC50 = 3.49 μM). Furthermore, in a wound-healing assay 1 potently suppresses PDGF-BB-induced VSMC migration at 15 μM...
June 19, 2017: Journal of Natural Products
https://www.readbyqxmd.com/read/28623485/is-scaffold-hopping-a-reliable-indicator-for-the-ability-of-computational-methods-to-identify-structurally-diverse-active-compounds
#14
Dilyana Dimova, Jürgen Bajorath
Computational scaffold hopping aims to identify core structure replacements in active compounds. To evaluate scaffold hopping potential from a principal point of view, regardless of the computational methods that are applied, a global analysis of conventional scaffolds in analog series from compound activity classes was carried out. The majority of analog series was found to contain multiple scaffolds, thus enabling the detection of intra-series scaffold hops among closely related compounds. More than 1000 activity classes were found to contain increasing proportions of multi-scaffold analog series...
June 16, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28623347/updating-the-phylogenetic-dating-of-new-caledonian-biodiversity-with-a-meta-analysis-of-the-available-evidence
#15
Romain Nattier, Roseli Pellens, Tony Robillard, Hervé Jourdan, Frédéric Legendre, Maram Caesar, André Nel, Philippe Grandcolas
For a long time, New Caledonia was considered a continental island, a fragment of Gondwana harbouring old clades that originated by vicariance and so were thought to be locally ancient. Recent molecular phylogenetic studies dating diversification and geological data indicating important events of submergence during the Paleocene and Eocene (until 37 Ma) brought evidence to dismiss this old hypothesis. In spite of this, some authors still insist on the idea of a local permanence of a Gondwanan biota, justifying this assumption through a complex scenario of survival by hopping to and from nearby and now-vanished islands...
June 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28622542/on-the-mechanism-of-non-radiative-decay-of-blue-fluorescent-protein-chromophore-new-insight-from-the-excited-state-molecular-dynamics-simulations-and-potential-energy-calculations
#16
Li Zhao, Jian-Yong Liu, Pan-Wang Zhou
A detailed theoretical investigation based on the ab initio on-the-fly surface hopping dynamics simulations and potential energy surfaces calculations has been performed to unveil the mechanism of the photoinduced non-adiabatic relaxation process of the isolated blue fluorescent protein (BFP) chromophore in gas phase. The data analysis presents that the dominant reaction coordinate of the BFP chromophore is driven by a rotation motion around the CC double bridging bond, which is in remarkable difference with a previous result which supports a Hula-Twist rotation pattern...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28621366/cation-distribution-a-key-to-ascertain-the-magnetic-interactions-in-a-cobalt-substituted-mg-mn-nanoferrite-matrix
#17
Gagan Kumar, R K Kotnala, Jyoti Shah, Vijay Kumar, Arun Kumar, Pooja Dhiman, M Singh
The effect of Co(2+) substitution into nanocrystalline Mg-Mn ferrite synthesized by a solution combustion technique has been studied. The cation distribution has been inferred from X-ray diffraction, the magnetization technique, and Mössbauer spectroscopy. The X-ray analysis and cation distribution data have been used to investigate the detailed structural parameters such as hopping lengths, ionic radii of tetrahedral and octahedral sites, oxygen positional parameter, site bond as well as edge lengths, bond lengths, and bond angles...
June 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28620086/a-genetic-screen-reveals-an-unexpected-role-for-yorkie-signaling-in-jak-stat-dependent-hematopoietic-malignancies-in-drosophila-melanogaster
#18
Abigail M Anderson, Alessandro A Bailetti, Elizabeth Rodkin, Atish De, Erika A Bach
A gain-of-function mutation in the tyrosine kinase JAK2 (JAK2(V617F) ) causes human myeloproliferative neoplasms (MPNs). These patients present with high numbers of myeloid lineage cells and have numerous complications. Since current MPN therapies are not curative, there is a need to find new regulators and targets of JAK/STAT signaling that may represent additional clinical interventions. Drosophila melanogaster offers a low complexity model to study MPNs as JAK/STAT signaling is simplified with only one JAK (Hopscotch (Hop)) and one STAT (Stat92E)...
June 15, 2017: G3: Genes—Genomes—Genetics
https://www.readbyqxmd.com/read/28618782/ab-initio-nonadiabatic-dynamics-with-coupled-trajectories-a-rigorous-approach-to-quantum-de-coherence
#19
Seung Kyu Min, Federica Agostini, Ivano Tavernelli, E K U Gross
We report the first nonadiabatic molecular dynamics study based on the exact factorization of the electron-nuclear wave function. Our approach (a coupled-trajectory mixed quantum-classical, CT-MQC, scheme) is based on the quantum-classical limit derived from systematic and controlled approximations to the full quantum-mechanical problem formulated in the exact-factorization framework. Its strength is the ability to correctly capture quantum (de)coherence effects in a trajectory-based approach to excited-state dynamics...
June 19, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28618779/photofragmentation-of-tetranitromethane-spin-unrestricted-time-dependent-excited-state-molecular-dynamics
#20
Yulun Han, Bakhtiyor Rasulev, Dmitri S Kilin
In this study, the photofragmentation dynamics of tetranitromethane (TNM) is explored by a spin-unrestricted time-dependent excited-state molecular dynamics (u-TDESMD) algorithm based on Rabi oscillations and principles similar to trajectory surface hopping, with a mid-intensity field approximation. The leading order process is represented by the molecule undergoing cyclic excitations and de-excitations. During excitation cycles, the nuclear kinetic energy is accumulated to overcome the dissociation barriers in the reactant and a sequence of intermediates...
June 16, 2017: Journal of Physical Chemistry Letters
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