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https://www.readbyqxmd.com/read/28774468/knee-joint-kinematics-and-kinetics-during-the-hop-and-cut-after-soft-tissue-artifact-suppression-time-to-reconsider-acl-injury-mechanisms
#1
Kenneth B Smale, Brigitte M Potvin, Mohammad S Shourijeh, Daniel L Benoit
The recent development of a soft tissue artifact (STA) suppression method allows us to re-evaluate the tibiofemoral kinematics currently linked to non-contact knee injuries. The purpose of this study was therefore to evaluate knee joint kinematics and kinetics in six degrees of freedom (DoF) during the loading phases of a jump lunge and side cut using this in silico method. Thirty-five healthy adults completed these movements and their surface marker trajectories were then scaled and processed with OpenSim's inverse kinematics (IK) and inverse dynamics tools...
July 8, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/28765599/metal-insulator-transition-in-nanoparticle-solids-insights-from-kinetic-monte-carlo-simulations
#2
Luman Qu, Márton Vörös, Gergely T Zimanyi
Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy...
August 1, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28692042/excitation-wavelength-dependent-small-polaron-trapping-of-photoexcited-carriers-in-%C3%AE-fe2o3
#3
Lucas M Carneiro, Scott K Cushing, Chong Liu, Yude Su, Peidong Yang, A Paul Alivisatos, Stephen R Leone
Small polaron formation is known to limit ground-state mobilities in metal oxide photocatalysts. However, the role of small polaron formation in the photoexcited state and how this affects the photoconversion efficiency has yet to be determined. Here, transient femtosecond extreme-ultraviolet measurements suggest that small polaron localization is responsible for the ultrafast trapping of photoexcited carriers in haematite (α-Fe2O3). Small polaron formation is evidenced by a sub-100 fs splitting of the Fe 3p core orbitals in the Fe M2,3 edge...
August 2017: Nature Materials
https://www.readbyqxmd.com/read/28689401/hole-hopping-through-tryptophan-in-cytochrome-p450
#4
Maraia E Ener, Harry B Gray, Jay R Winkler
Electron-transfer kinetics have been measured in four conjugates of cytochrome P450 with surface-bound Ru-photosensitizers. The conjugates are constructed with enzymes from Bacillus megaterium (CYP102A1) and Sulfolobus acidocaldarius (CYP119). A W96 residue lies in the path between Ru and the heme in CYP102A1, whereas H76 is present at the analogous location in CYP119. Two additional conjugates have been prepared with (CYP102A1)W96H and (CYP119)H76W mutant enzymes. Heme oxidation by photochemically generated Ru(3+) leads to P450 compound II formation when a tryptophan residue is in the path between Ru and the heme; no heme oxidation is observed when histidine occupies this position...
July 18, 2017: Biochemistry
https://www.readbyqxmd.com/read/28680452/vertical-leaping-mechanics-of-the-lesser-egyptian-jerboa-reveal-specialization-for-maneuverability-rather-than-elastic-energy-storage
#5
Talia Y Moore, Alberto M Rivera, Andrew A Biewener
BACKGROUND: Numerous historical descriptions of the Lesser Egyptian jerboa, Jaculus jaculus, a small bipedal mammal with elongate hindlimbs, make special note of their extraordinary leaping ability. We observed jerboa locomotion in a laboratory setting and performed inverse dynamics analysis to understand how this small rodent generates such impressive leaps. We combined kinematic data from video, kinetic data from a force platform, and morphometric data from dissections to calculate the relative contributions of each hindlimb muscle and tendon to the total movement...
2017: Frontiers in Zoology
https://www.readbyqxmd.com/read/28675150/ground-state-phase-diagram-fermionic-entanglement-and-kinetically-induced-frustration-in-a-hybrid-ladder-with-localized-spins-and-mobile-electrons
#6
R C P Carvalho, M S S Pereira, I N de Oliveira, J Strečka, M L Lyra
We introduce an exactly solvable hybrid spin-ladder model containing localized nodal Ising spins and interstitial mobile electrons, which are allowed to perform a quantum-mechanical hopping between the ladder's legs. The quantum-mechanical hopping process induces an antiferromagnetic coupling between the ladder's legs that competes with a direct exchange coupling of the nodal spins. The model is exactly mapped onto the Ising spin ladder with temperature-dependent two- and four-spin interactions, which is subsequently solved using the transfer-matrix technique...
September 13, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28665584/geometric-phase-effects-in-nonadiabatic-dynamics-near-conical-intersections
#7
Ilya G Ryabinkin, Loïc Joubert-Doriol, Artur F Izmaylov
Dynamical consideration that goes beyond the common Born-Oppenheimer approximation (BOA) becomes necessary when energy differences between electronic potential energy surfaces become small or vanish. One of the typical scenarios of the BOA breakdown in molecules beyond diatomics is a conical intersection (CI) of electronic potential energy surfaces. CIs provide an efficient mechanism for radiationless electronic transitions: acting as "funnels" for the nuclear wave function, they enable rapid conversion of the excessive electronic energy into the nuclear motion...
June 30, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28618779/photofragmentation-of-tetranitromethane-spin-unrestricted-time-dependent-excited-state-molecular-dynamics
#8
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 midintensity 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 29, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28597848/effects-of-soft-interactions-and-bound-mobility-on-diffusion-in-crowded-environments-a-model-of-sticky-and-slippery-obstacles
#9
Michael W Stefferson, Samantha L Norris, Franck J Vernerey, Meredith D Betterton, Loren E Hough
Crowded environments modify the diffusion of macromolecules, generally slowing their movement and inducing transient anomalous subdiffusion. The presence of obstacles also modifies the kinetics and equilibrium behavior of tracers. While previous theoretical studies of particle diffusion have typically assumed either impenetrable obstacles or binding interactions that immobilize the particle, in many cellular contexts bound particles remain mobile. Examples include membrane proteins or lipids with some entry and diffusion within lipid domains and proteins that can enter into membraneless organelles or compartments such as the nucleolus...
June 29, 2017: Physical Biology
https://www.readbyqxmd.com/read/28581803/electrothermal-transistor-effect-and-cyclic-electronic-currents-in-multithermal-charge-transfer-networks
#10
Galen T Craven, Abraham Nitzan
A theory is developed to describe the coupled transport of energy and charge in networks of electron donor-acceptor sites which are seated in a thermally heterogeneous environment, where the transfer kinetics are dominated by Marcus-type hopping rates. It is found that the coupling of heat and charge transfer in such systems gives rise to exotic transport phenomena which are absent in thermally homogeneous systems and cannot be described by standard thermoelectric relations. Specifically, the directionality and extent of thermal transistor amplification and cyclical electronic currents in a given network can be controlled by tuning the underlying temperature gradient in the system...
May 19, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28507123/large-moment-antiferromagnetic-order-in-overdoped-high-tc-superconductor-154-smfeaso1-x-d-x
#11
Soshi Iimura, Hiroshi Okanishi, Satoru Matsuishi, Haruhiro Hiraka, Takashi Honda, Kazutaka Ikeda, Thomas C Hansen, Toshiya Otomo, Hideo Hosono
In iron-based superconductors, high critical temperature (Tc) superconductivity over 50 K has only been accomplished in electron-doped hREFeAsO (hRE is heavy rare earth (RE) element). Although hREFeAsO has the highest bulk Tc (58 K), progress in understanding its physical properties has been relatively slow due to difficulties in achieving high-concentration electron doping and carrying out neutron experiments. Here, we present a systematic neutron powder diffraction study of (154)SmFeAsO1-x D x , and the discovery of a long-range antiferromagnetic ordering with x ≥ 0...
May 30, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28496411/calf-compression-sleeves-change-biomechanics-but-not-performance-and-physiological-responses-in-trail-running
#12
Hugo A Kerhervé, Pierre Samozino, Fabrice Descombe, Matthieu Pinay, Guillaume Y Millet, Marion Pasqualini, Thomas Rupp
Introduction: The aim of this study was to determine whether calf compression sleeves (CS) affects physiological and biomechanical parameters, exercise performance, and perceived sensations of muscle fatigue, pain and soreness during prolonged (~2 h 30 min) outdoor trail running. Methods: Fourteen healthy trained males took part in a randomized, cross-over study consisting in two identical 24-km trail running sessions (each including one bout of running at constant rate on moderately flat terrain, and one period of all-out running on hilly terrain) wearing either degressive CS (23 ± 2 mmHg) or control sleeves (CON, <4 mmHg)...
2017: Frontiers in Physiology
https://www.readbyqxmd.com/read/28482151/trisubstituted-imidazoles-with-a-rigidized-hinge-binding-motif-act-as-single-digit-nm-inhibitors-of-clinically-relevant-egfr-l858r-t790m-and-l858r-t790m-c797s-mutants-an-example-of-target-hopping
#13
Michael Juchum, Marcel Günther, Eva Döring, Adrian Sievers-Engler, Michael Lämmerhofer, Stefan Laufer
The high genomic instability of non-small cell lung cancer tumors leads to the rapid development of resistance against promising EGFR tyrosine kinase inhibitors (TKIs). A recently detected triple mutation compromises the activity of the gold standard third-generation EGFR inhibitors. We have prepared a set of trisubstituted imidazoles with a rigidized 7-azaindole hinge binding motif as a new structural class of EGFR inhibitors by a target hopping approach from p38α MAPK inhibitor templates. On the basis of an iterative approach of docking, compound preparation, biological testing, and SAR interpretation, robust and flexible synthetic routes were established...
June 8, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28480913/electrochemical-ammonia-compression
#14
Ye Tao, William Gibbons, Yunho Hwang, Reinhard Radermacher, Chunsheng Wang
Every year a large amount of ammonia is mechanically compressed with a low efficiency (∼65%) as an environmentally friendly chemical for fuel storage, transportation, food preservation and air conditioning. Electrochemical compression with a high efficiency (93%) offers an opportunity for substantial energy savings. But ammonia is never considered electrochemically compressible because of the known decomposition at high applied potentials. The concept of using a carrier gas to co-compress ammonia was proposed but never experimentally validated...
May 8, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28471164/correlation-between-charge-recombination-and-lateral-hole-hopping-kinetics-in-a-series-of-cis-ru-phen-dcb-ncs-2-dye-sensitized-solar-cells
#15
Renato N Sampaio, Andressa V Müller, André S Polo, Gerald J Meyer
Four complexes of the general form cis-Ru(phen')(dcb)(NCS)2, where dcb is 4,4'-(CO2H)2-2,2'-bipyridine and phen' is 1,10-phenanthroline (phen), 4,7-(C6H5)2-phen (Ph2-phen), 4,7-(CH3)2-phen (Me2-phen), or 3,4,7,8-(CH3)4-phen (Me4-phen), were anchored to mesoporous TiO2 thin films for applications as sensitizers in dye-sensitized solar cells (DSSCs). The compounds displayed metal based reductions E(o)(Ru(III/II)) = 1.01 ± 0.05 V vs NHE and were potent reductants competent of excited-state electron transfer to TiO2 with yields ϕinj ≥ 0...
May 4, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28436660/efficient-charge-separation-of-cold-charge-transfer-states-in-organic-solar-cells-through-incoherent-hopping
#16
Stavros Athanasopoulos, Steffen Tscheuschner, Heinz Bässler, Anna Köhler
We demonstrate that efficient and nearly field-independent charge separation of electron-hole pairs in organic planar heterojunction solar cells can be described by an incoherent hopping mechanism. Using kinetic Monte Carlo simulations that include the effect of on-chain delocalization as well as entropic contributions, we simulate the dissociation of the charge-transfer state in polymer-fullerene bilayer solar cells. The model further explains experimental results of almost field independent charge separation in bilayers of molecular systems with fullerenes and provides important guidelines at the molecular level for maximizing the efficiencies of organic solar cells...
May 4, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28365997/kinetics-controlled-amphiphile-self-assembly-processes
#17
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
#18
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...
June 2017: Journal of Orthopaedics and Traumatology: Official Journal of the Italian Society of Orthopaedics and Traumatology
https://www.readbyqxmd.com/read/28298066/effect-of-fatigue-protocols-on-lower-limb-neuromuscular-function-and-implications-for-anterior-cruciate-ligament-injury-prevention-training
#19
Sue D Barber-Westin, Frank R Noyes
BACKGROUND: Approximately two-thirds of anterior cruciate ligament (ACL) tears are sustained during noncontact situations when an athlete is cutting, pivoting, decelerating, or landing from a jump. Some investigators have postulated that fatigue may result in deleterious alterations in lower limb biomechanics during these activities that could increase the risk of noncontact ACL injuries. However, prior studies have noted a wide variation in fatigue protocols, athletic tasks studied, and effects of fatigue on lower limb kinetics and kinematics...
March 1, 2017: American Journal of Sports Medicine
https://www.readbyqxmd.com/read/28240726/gross-motor-skills-in-children-with-idiopathic-clubfoot-and-the-association-between-gross-motor-skills-foot-involvement-gait-and-foot-motion
#20
Elin Lööf, Hanneke Andriesse, Marie André, Stephanie Böhm, Maura D Iversen, Eva W Broström
BACKGROUND: Little is known regarding gross motor skills (GMS) in children with idiopathic clubfoot (IC). This study describes GMS, specifically foot involvement and asymmetries, and analyses the association between GMS, gait, and foot status in children with IC. METHODS: Gross motor tasks and gait were analyzed in children with IC and typically developed (TD) children. GMS were assessed using videotapes and the Clubfoot Assessment Protocol (CAP). The Gait Deviation Index (GDI) and GDI-Kinetic were calculated from gait analyses...
February 24, 2017: Journal of Pediatric Orthopedics
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