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Functional Hops

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https://www.readbyqxmd.com/read/28433416/static-postural-control-in-youth-with-osteogenesis-imperfecta-type-i
#1
Annie Pouliot-Laforte, Martin Lemay, Frank Rauch, Louis-Nicolas Veilleux
OBJECTIVE: To assess static postural control in eyes-open and eyes-closed conditions in individuals with osteogenesis imperfecta (OI) type I as compared to typically developing (TD) individuals. The second aim was to explore the relation between postural control and lower-limbs muscle function. DESIGN: This is a cross-sectional study. SETTINGS: The study was carried out in the outpatient department of a pediatric orthopedic hospital. PARTICIPANTS: 22 individuals with OI type I (mean age [range]: 13...
April 19, 2017: Archives of Physical Medicine and Rehabilitation
https://www.readbyqxmd.com/read/28430270/atomistic-non-adiabatic-dynamics-of-the-lh2-complex-with-a-gpu-accelerated-ab-initio-exciton-model
#2
Aaron Sisto, Clem Stross, Marc W van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T Johnson, Edward G Hohenstein, Fred R Manby, David R Glowacki, Todd J Martinez
We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28429418/the-dynamics-of-the-reaction-of-feo-and-h2-a-model-for-inorganic-oxidation
#3
Stéphanie Essafi, David P Tew, Jeremy N Harvey
Extensive density functional theory (DFT) calculations using the B3LYP functional were used to explore the sextet and quartet energy potential energy surfaces (PESs) of the title reaction, and as a basis to fit global analytical reactive PESs. Surface-hopping dynamics on these PESs reproduce the experimentally observed reactivity and confirm that hydrogen activation rather than spin-state change is rate-limiting at low reaction energy, where the main products are Fe(+) and H2 O. A change in spin state is inefficient in the product region so that excited-state (4) Fe(+) is the dominant product...
April 21, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28426278/hop3-a-new-regulator-of-the-er-stress-response-in-arabidopsis-with-possible-implications-in-plant-development-and-response-to-biotic-and-abiotic-stresses
#4
Nuria Fernández-Bautista, Lourdes Fernández-Calvino, Alfonso Muñoz, M Mar Castellano
HOPs (heat shock protein 70 (HSP70)-heat shock protein 90 (HSP90) organizing proteins) are a highly conserved family of cytosolic cochaperones. In a recent study we showed that HOP3, one member of the HOP family in Arabidopsis, plays an essential role during endoplasmic reticulum (ER) stress in plants. Interestingly, we also demonstrated that AtHOP3 interacts with binding immunoglobulin protein (BiP), a major ER-resident chaperone. All these data suggest that HOP3 could assist BiP in protein folding in the ER...
April 20, 2017: Plant Signaling & Behavior
https://www.readbyqxmd.com/read/28426221/charge-transport-in-nanostructured-materials-implementation-and-verification-of-constrained-density-functional-theory
#5
Matthew B Goldey, Nicholas P Brawand, Márton Vörös, Giulia Galli
The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks...
April 20, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28414909/examining-the-effect-of-exchange-correlation-approximations-in-first-principles-dynamics-simulation-of-interfacial-charge-transfer
#6
Lesheng Li, Jian Cheng Wong, Yosuke Kanai
We examine the extent to which the exchange-correlation (XC) approximation influences modeling interfacial charge transfer using fewest-switches surface hopping (FSSH) simulations within the single-particle description. A heterogeneous interface between a lithium ion and an extended boron-nitride sheet was considered here, being an extreme case in which wave function localization and energy level alignments are highly sensitive to the XC approximation. The PBE0 hybrid XC approximation yields nonadiabatic couplings (NACs) that are significantly smaller than the values obtained from the PBE-GGA approximation by an order of magnitude for localized electronic states...
April 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28405655/protocol-for-disentangling-the-thermally-activated-contribution-to-the-tunneling-assisted-charge-transport-analytical-results-and-experimental-relevance
#7
Ioan Bâldea
In this paper we present results demonstrating that the charge transport by tunneling in molecular junctions can exhibit a substantial temperature dependence. We deduce an accurate analytical interpolation formula for the low bias conductance G enabling disentangling into a temperature independent contribution and a thermally activated contribution. The latter is found to have a temperature dependence more general than the ubiquitous Arrhenius form, which it recovers as a limiting case, and permits to extract the energy offset of the molecular orbital that dominates the charge transport...
April 13, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28390385/segment-scale-force-level-theory-of-mesoscopic-dynamic-localization-and-entropic-elasticity-in-entangled-chain-polymer-liquids
#8
Zachary E Dell, Kenneth S Schweizer
We develop a segment-scale, force-based theory for the breakdown of the unentangled Rouse model and subsequent emergence of isotropic mesoscopic localization and entropic elasticity in chain polymer liquids in the absence of ergodicity-restoring anisotropic reptation or activated hopping motion. The theory is formulated in terms of a conformational N-dynamic-order-parameter generalized Langevin equation approach. It is implemented using a universal field-theoretic Gaussian thread model of polymer structure and closed at the level of the chain dynamic second moment matrix...
April 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28379362/genetic-studies-on-the-physiological-role-of-corvet-in-aspergillus-nidulans
#9
Manuel S López-Berges, Herbert N Arst, Mario Pinar, Miguel A Peñalva
CORVET and HOPS are protein complexes mediating the maturation of early endosomes (EEs) into late endosomes (LEs)/vacuoles. These hetero-hexamers share four 'core' components, Vps11, Vps16, Vps18 and Vps33, and differ in two specific subunits, CORVET Vps8 and Vps3 and HOPS Vps39 and Vps41. Whereas ablating HOPS-specific components has minor growth effects, ablating any CORVET constituent severely debilitates Aspergillus nidulans growth, buttressing previous work indicating that maturation of EEs into LEs is physiologically crucial...
March 30, 2017: FEMS Microbiology Letters
https://www.readbyqxmd.com/read/28375607/temperature-dependent-electron-transport-in-single-terphenyldithiol-molecules
#10
T Grellmann, D Mayer, A Offenhäusser, R Wördenweber
Analyzing the electronic properties of individual terphenyldithiol (TPT) molecules in a temperature range of 30-300 K using cryogenic mechanically controllable break junctions, we observe an unexpected change of the transport mechanism with temperature for this linear and symmetric aromatic molecule. Whereas the work function (∼3.8 eV) and molecular energy level (∼0.8 to ∼1 eV depending on the analysis of the data) of TPT are temperature-independent, elastic tunneling dominates charge transport at low temperatures, whereby an inelastic transport (via hopping) sets in at about 100 K...
April 20, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28371445/influence-of-oatp1b1-function-on-the-disposition-of-sorafenib-%C3%AE-d-glucuronide
#11
S Bins, L van Doorn, M A Phelps, A A Gibson, S Hu, L Li, A Vasilyeva, G Du, P Hamberg, Falm Eskens, P de Bruijn, A Sparreboom, Rhj Mathijssen, S D Baker
The oral multikinase inhibitor sorafenib undergoes extensive UGT1A9-mediated formation of sorafenib-β-D-glucuronide (SG). Using transporter-deficient mouse models, it was previously established that SG can be extruded into bile by ABCC2 or follow a liver-to-blood shuttling loop via ABCC3-mediated efflux into the systemic circulation, and subsequent uptake in neighboring hepatocytes by OATP1B-type transporters. Here we evaluated the possibility that this unusual process, called hepatocyte hopping, is also operational in humans and can be modulated through pharmacological inhibition...
March 31, 2017: Clinical and Translational Science
https://www.readbyqxmd.com/read/28370430/reversible-folding-of-a-%C3%AE-hairpin-peptide-containing-a-metal-chelating-amino-acid
#12
Jan Reutzel, Timm Marian Diogo, Armin Geyer
5-(1-Hydroxy-pyridin-2(1H)-onyl) L-alanine (Hop) is a N-hydroxy-1,2-pyridone functionalized α-amino acid with the desired metal chelating properties of DOPA but without its unwanted redox activity. The Fmoc-protected amino acid Fmoc-L-Hop(tBu)-OH (11) was synthesized from glycine phosphonate followed by enzymatic hydrolysis of the methyl ester yielding the Hop L-isomer in 96% ee. The amino acid 11 is used in automated peptide synthesis for the assembly of a 14mer β-hairpin peptide with the sequence [dsb1,14]H-CHXETGKHGHKLVC-OH (X = W, L-Hop)...
April 3, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28365997/kinetics-controlled-amphiphile-self-assembly-processes
#13
Xiaoyan Zheng, Lizhe Zhu, Xiangze Zeng, Luming Meng, Lu Zhang, Dong Wang, Xuhui Huang
Amphiphile self-assembly is an essential bottom-up approach of fabricating advanced functional materials. Self-assembled materials with desired structures are often obtained through thermodynamic control. Here, we demonstrate that the selection of kinetic pathways can lead to drastically different self-assembled structures, underlining the significance of kinetic control in self-assembly. By constructing kinetic network models from large-scale molecular dynamics simulations, we show that two largely similar amphiphiles, 1-[11-oxo-11-(pyren-1-ylmethoxy)-undecyl]pyridinium bromide (PYR) and 1-(11-((5a1,8a-dihydropyren-1-yl)methylamino)-11-oxoundecyl)pyridinium bromide (PYN), prefer distinct kinetic assembly pathways...
April 20, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28361285/evaluation-of-lower-limb-kinetics-during-gait-sprint-and-hop-tests-before-and-after-anterior-cruciate-ligament-reconstruction
#14
Joaquín Moya-Angeler, Javier Vaquero, Francisco Forriol
BACKGROUND: The purpose of this study was to evaluate the functional status prior to and at different times after anterior cruciate ligament reconstruction (ACLR), and to analyze the changes in the kinetic patterns of the involved and uninvolved lower limb during gait, sprint and three hop tests. MATERIALS AND METHODS: Seventy-four male patients with an ACL injury were included in the study. All patients performed a standardized kinetic protocol including gait, sprint and three hop tests (single-leg hop, drop vertical jump and vertical jump tests), preoperatively and at 3, 6, and 12 months after ACLR with a semitendinosus gracilis tendon autograft...
March 30, 2017: Journal of Orthopaedics and Traumatology: Official Journal of the Italian Society of Orthopaedics and Traumatology
https://www.readbyqxmd.com/read/28359759/a-vesicle-trafficking-protein-%C3%AE-snap-regulates-paneth-cell-differentiation-in%C3%A2-vivo
#15
Susana Lechuga, Nayden G Naydenov, Alex Feygin, Antonio J Jimenez, Andrei I Ivanov
A soluble N-ethylmaleimide-sensitive factor-attachment protein alpha (αSNAP) is a multifunctional scaffolding protein that regulates intracellular vesicle trafficking and signaling. In cultured intestinal epithelial cells, αSNAP has been shown to be essential for cell survival, motility, and adhesion; however, its physiologic functions in the intestinal mucosa remain unknown. In the present study, we used a mouse with a spontaneous hydrocephalus with hop gait (hyh) mutation of αSNAP to examine the roles of this trafficking protein in regulating intestinal epithelial homeostasis in vivo...
May 13, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28355978/limb-symmetry-indexes-can-overestimate-knee-function-after-anterior-cruciate-ligament-injury
#16
Elizabeth Wellsandt, Mathew J Failla, Lynn Snyder-Mackler
Study Design Prospective cohort. Background The high risk of second anterior cruciate ligament (ACL) injuries after return-to-sport highlights the importance of return-to-sport decision-making. Objective return-to-sport criteria frequently use limb symmetry indexes (LSI's) to quantify quadriceps strength and hop scores. Whether using the uninvolved limb in LSI's is optimal is unknown. Objectives To evaluate the uninvolved limb as a reference standard for LSI's utilized in return-to-sport testing and its relationship with second ACL injury rates...
March 29, 2017: Journal of Orthopaedic and Sports Physical Therapy
https://www.readbyqxmd.com/read/28349898/microscopic-theory-of-the-coulomb-based-exchange-coupling-in-magnetic-tunnel-junctions
#17
O G Udalov, I S Beloborodov
We study interlayer exchange coupling based on the many-body Coulomb interaction between conduction electrons in magnetic tunnel junction. This mechanism complements the known interaction between magnetic layers based on virtual electron hopping (or spin currents). We find that these two mechanisms have different behavior on system parameters. The Coulomb based coupling may exceed the hopping based exchange. We show that the Coulomb based exchange interaction, in contrast to the hopping based coupling, depends strongly on the dielectric constant of the insulating layer...
May 4, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28338615/node-self-deployment-algorithm-based-on-pigeon-swarm-optimization-for-underwater-wireless-sensor-networks
#18
Shanen Yu, Yiming Xu, Peng Jiang, Feng Wu, Huan Xu
At present, free-to-move node self-deployment algorithms aim at event coverage and cannot improve network coverage under the premise of considering network connectivity, network reliability and network deployment energy consumption. Thus, this study proposes pigeon-based self-deployment algorithm (PSA) for underwater wireless sensor networks to overcome the limitations of these existing algorithms. In PSA, the sink node first finds its one-hop nodes and maximizes the network coverage in its one-hop region. The one-hop nodes subsequently divide the network into layers and cluster in each layer...
March 24, 2017: Sensors
https://www.readbyqxmd.com/read/28337590/acl-reconstructed-and-acl-deficient-individuals-show-differentiated-trunk-hip-and-knee-kinematics-during-vertical-hops-more-than-20%C3%A2-years-post-injury
#19
Jonas L Markström, Eva Tengman, Charlotte K Häger
PURPOSE: Little is known regarding movement strategies in the long term following injury of the anterior cruciate ligament (ACL), and even less about comparisons of reconstructed and deficient knees in relation to healthy controls. The present purpose was to compare trunk, hip, and knee kinematics during a one-leg vertical hop (VH) ~20 years post-ACL injury between persons treated with surgery and physiotherapy (ACLR), solely physiotherapy (ACLPT), and controls (CTRL). Between-leg kinematic differences within groups were also investigated...
March 23, 2017: Knee Surgery, Sports Traumatology, Arthroscopy: Official Journal of the ESSKA
https://www.readbyqxmd.com/read/28335582/nonradiative-relaxation-mechanisms-of-uv-excited-phenylalanine-residues-a-comparative-computational-study
#20
Momir Mališ, Nađa Došlić
The present work is directed toward understanding the mechanisms of excited state deactivation in three neutral model peptides containing the phenylalanine residue. The excited state dynamics of theγL(g+)folded form of N-acetylphenylalaninylamide (NAPA B) and its amide-N-methylated derivative (NAPMA B) is reviewed and compared to the dynamics of the monohydrated structure of NAPA (NAPAH). The goal is to unravel how the environment, and in particular solvation, impacts the photodynamics of peptides. The systems are investigated using reaction path calculations and surface hopping nonadiabatic dynamics based on the coupled cluster doubles (CC2) method and time-dependent density functional theory...
March 21, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
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