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https://www.readbyqxmd.com/read/29141421/accuracy-of-trajectory-surface-hopping-methods-test-for-a-two-dimensional-model-of-the-photodissociation-of-phenol
#1
Weiwei Xie, Wolfgang Domcke
Trajectory surface hopping (TSH) methods have been widely used for the study of nonadiabatic molecular dynamics. In the present work, the accuracy of two TSH algorithms, Tully's fewest switching algorithm and an algorithm based on the Landau-Zener formula, has been critically evaluated in comparison with exact nonadiabatic quantum dynamics calculations for a model of the photoinduced hydrogen-atom dissociation reaction in phenol. The model consists of three electronic states (S0, (1)ππ(*), (1)πσ(*)) and two nuclear degrees of freedom (the OH stretching coordinate and CCOH dihedral angle) and displays two successive conical intersections ((1)ππ(*)/(1)πσ(*) and (1)πσ(*)/S0)...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29140693/nonadiabatic-dynamics-of-cycloparaphenylenes-with-td-dftb-surface-hopping
#2
Ljiljana Stojanovic, Saadullah G Aziz, Rifaat Hassan Hilal, Felix Plasser, Thomas A Niehaus, Mario Barbatti
We implemented a version of the decoherence-corrected fewest switches surface hopping based on linear-response time-dependent density functional tight binding (TD-DFTB), enhanced by transition density analysis. The method has been tested for the gas-phase relaxation dynamics of two cycloparaphenylene molecules, [8]CPP and [10]CPP, explaining some important features of their nonadiabatic dynamics, such as the origin of their long fluorescence lifetimes (related to the slow radiative emission from the S1 state) and the trend of increasing the fluorescence rate with the molecular size (related to an increase in the S1-S0 energy gaps and oscillator strengths in the larger molecule)...
November 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29140169/relationship-between-physical-therapy-characteristics-surgical-procedure-and-clinical-outcomes-in-patients-after-acl-reconstruction
#3
Ian J Dempsey, Grant E Norte, Matthew Hall, John Goetschius, Lindsay V Slater, Jourdan M Cancienne, Brian C Werner, David R Diduch, Joseph M Hart
CONTEXT: Post-operative rehabilitation is critical to optimize outcomes after anterior cruciate ligament reconstruction (ACLR). However, the relationship between physical therapy (PT) and clinical outcomes is unclear. OBJECTIVE: To describe PT characteristics following ACLR, and assess the relationships between PT characteristics, surgical procedure, and clinical outcomes. DESIGN: Cross-sectional. SETTING: Laboratory...
November 15, 2017: Journal of Sport Rehabilitation
https://www.readbyqxmd.com/read/29138919/low-re-rupture-rate-with-bptb-autograft-and-semitendinosus-gracilis-autograft-with-preserved-insertions-in-acl-reconstruction-surgery-in-sports-persons
#4
Ravi Gupta, Munish Sood, Anubhav Malhotra, Gladson David Masih, Anil Kapoor, Mukta Raghav, Mehar Dhillon
PURPOSE: To compare the results of bone-patellar tendon-bone graft (BPTB), semitendinosus-gracilis graft with preserved insertions (STGPI) and semitendinosus-gracilis-free graft (STGF) in terms of graft failure, objective mechanical stability, functional outcome, and return to sports in elite and recreational sports persons. It was hypothesized that the STGPI graft provided superior outcome as compared to the other two grafts. METHODS: Two hundred and forty-nine elite and recreational players who underwent ACL reconstruction surgery, with BPTB graft (N = 80), STGPI graft (N = 85), and STGF graft (N = 84) with a minimum follow-up of 2 years, were assessed using clinical tests, knee arthrometer (KT 1000™), single-leg hop test, Lysholm knee score, Tegner's activity scale, and return to sports...
November 14, 2017: Knee Surgery, Sports Traumatology, Arthroscopy: Official Journal of the ESSKA
https://www.readbyqxmd.com/read/29130575/a-prospective-investigation-to-evaluate-risk-factors-for-lower-extremity-injury-risk-in-male-youth-soccer-players
#5
Paul J Read, Jon L Oliver, Mark B A De Ste Croix, Gregory D Myer, Rhodri S Lloyd
There is an inherent risk of injury in male youth football; however, pertinent risk factors for injury have yet to be examined. This study used a prospective cohort design with 357 elite male youth football players (aged 10-18 years) assessed during the pre-season period and then monitored during the season recording all non-contact lower extremity injuries. Screening tests included: single leg hop for distance (SLHD); 75% of maximum hop and stick (75%Hop); single leg countermovement jump (SLCMJ); and the tuck jump assessment (TJ)...
November 11, 2017: Scandinavian Journal of Medicine & Science in Sports
https://www.readbyqxmd.com/read/29120989/validity-and-reliability-of-a-new-test-of-planned-agility-in-elite-taekwondo-athletes
#6
Helmi Chaabene, Yassine Negra, Laura Capranica, Raja Bouguezzi, Younés Hachana, Mohamed Ali Rouahi, Bessem Mkaouer
This study aimed to examine the validity, reliability, and sensitivity of a new test of planned agility in elite taekwondo athletes and to establish its relationship with sprint-time, jumping ability, and dynamic balance. Twenty-seven (20 males and 7 females) taekwondo athletes participated to this study. They performed taekwondo-specific agility test (TSAT) in two occasions (i.e., test-retest). Additionally, they performed jumping ability (i.e., squat jump, countermovement jump, standing long jump, and three-hop jump), sprint-time (5-m and 20-m dash), and dynamic balance (i...
November 6, 2017: Journal of Strength and Conditioning Research
https://www.readbyqxmd.com/read/29116831/clinician-friendly-physical-performance-tests-for-the-knee
#7
Jerrod J Harrison, Marissa K Yorgey, Alexander J Csiernik, Joseph H Vogler, Kenneth E Games
Reference:  Hegedus EJ, McDonough S, Bleakley C, Cook CE, Baxter GD. Clinician-friendly lower extremity physical performance measures in athletes: a systematic review of measurement properties and correlation with injury. Part 1: the tests for knee function including the hop tests. Br J Sports Med. 2015;49(10):642-648. CLINICAL QUESTION:   Do individual physical performance tests (PPTs) used as measures for lower extremity function have any relationship to injuries in athletes aged 12 years or older? DATA SOURCES:   Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines were used to locate articles...
November 8, 2017: Journal of Athletic Training
https://www.readbyqxmd.com/read/29112054/lower-extremity-stiffness-considerations-for-testing-performance-enhancement-and-injury-risk
#8
Jon Brazier, Sean Maloney, Chris Bishop, Paul J Read, Anthony N Turner
Brazier, J, Maloney, S, Bishop, C, Read, PJ, and Turner, AN. Lower extremity stiffness: considerations for testing, performance enhancement, and injury risk. J Strength Cond Res XX(X): 000-000, 2017-Force-deformation characteristics of the lower limb have been associated with athletic performance and may modulate the risk of injury. Despite these known associations, measurements of lower extremity stiffness are not commonly administered by strength and conditioning coaches. This review provides an overview of the available literature pertaining to the effects of lower extremity stiffness on physical performance and injury risk...
November 1, 2017: Journal of Strength and Conditioning Research
https://www.readbyqxmd.com/read/29095613/classical-molecular-dynamics-with-mobile-protons
#9
Themis Lazaridis, Gerhard Hummer
An important limitation of standard classical molecular dynamics simulations is the inability to make or break chemical bonds. This restricts severely our ability to study processes that involve even the simplest of chemical reactions, the transfer of a proton. Existing approaches for allowing proton transfer in the context of classical mechanics are rather cumbersome and have not achieved widespread use and routine status. Here we reconsider the combination of molecular dynamics with periodic stochastic proton hops...
November 14, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/29091519/a-pilot-rct-investigating-the-effects-of-targeted-compression-on-athletes-with-pelvic-groin-pain
#10
Leanne Sawle, Jennifer Freeman, Jonathan Marsden
CONTEXT: Athletic pelvic/groin pain is a common yet often challenging problem to both diagnose and manage. A new tool has been developed based on the clinical effects of applied force on the pelvis. Early findings indicate that this customised compression orthosis may have a positive effect upon pelvic/groin pain and performance measures. OBJECTIVES: To: Inform the design and test the practicality of procedures for a future definitively powered randomized controlled trial; Provide an estimate of the effect size of this orthosis on selected clinical and performance measures...
November 1, 2017: Journal of Sport Rehabilitation
https://www.readbyqxmd.com/read/29077216/no-difference-between-mechanical-perturbation-training-with-compliant-surface-and-manual-perturbation-training-on-knee-functional-performance-after-acl-rupture
#11
Zakariya Nawasreh, David Logerstedt, Mathew Failla, Lynn Snyder-Mackler
Manual perturbation training improves dynamic knee stability and functional performance after anterior cruciate ligament rupture (ACL-rupture). However, it is limited to static standing position and does not allow time-specific perturbations at different phase of functional activities. The purpose of this study was to investigate whether administering mechanical perturbation training including compliant surface provides effects similar to manual perturbation training on knee functional measures after an acute ACL-rupture...
October 27, 2017: Journal of Orthopaedic Research: Official Publication of the Orthopaedic Research Society
https://www.readbyqxmd.com/read/29073841/individuals-post-achilles-tendon-rupture-exhibit-asymmetrical-knee-and-ankle-kinetics-and-loading-rates-during-a-drop-countermovement-jump
#12
Hayley C Powell, Karin Grävare Silbernagel, Annelie Brorsson, Roy Tranberg, Richard W Willy
Study Design Cross sectional, laboratory study. Background Asymmetrical knee loading has been reported in individuals post-Achilles tendon rupture during jogging and hopping. Yet, no studies have examined knee loads in individuals post-Achilles tendon rupture during high demand tasks, such as single limb landings. Objectives We sought to determine if individuals post-Achilles tendon rupture demonstrated asymmetrical knee loads and impact forces during drop countermovement jumps (Drop CMJ). Methods Achilles tendon length and single leg heel rise test for endurance were assessed in 34 individuals (31 male) 6...
October 26, 2017: Journal of Orthopaedic and Sports Physical Therapy
https://www.readbyqxmd.com/read/29072026/functional-outcomes-of-kinesio-taping-versus-standard-orthotics-in-the-management-of-shin-splint
#13
Shaji J Kachanathu, Fahad S Algarni, Shibili Nuhmani, Aqeel M Alenazi, Ashraf R Hafez, Abdulrahman D Algarni
BACKGROUND: Exercise-related or lower-limb overuse injury characterized by pain located between the knee and the ankle that occurs during activity is commonly referred to as shin splint. Hyperpronation is considered the ultimate culprit in the development of overuse injuries such as shin splint. This study endeavors to compare the functional outcomes of the most commonly used anti-pronation techniques, kinesio taping and standard orthotics. METHODS: A total of 40 subjects (mean age, 24...
October 24, 2017: Journal of Sports Medicine and Physical Fitness
https://www.readbyqxmd.com/read/29070981/red-cell-genotyping-by-multiplex-pcr-identifies-antigen-matched-blood-units-for-transfusion-dependent-thai-patients
#14
Kamphon Intharanut, Sasitorn Bejrachandra, Siriporn Nathalang, Nipapan Leetrakool, Oytip Nathalang
BACKGROUND: Antigen-negative red cell transfusion is required for transfusion-dependent patients. We developed multiplex PCR for red cell genotyping and calculated the possibility of finding compatible predicted phenotypes in Thai blood donor populations according to red cell alloantibodies found among Thai patients. METHODS: 600 DNA samples obtained from unrelated healthy central and northern Thai blood donors were tested with the newly developed multiplex PCR for FY*A, FY*B, JK*A, JK*B, RHCE*e, RHCE*E, DI*A and GYP*Hut, GYP*Mur, GYP*Hop, GYP*Bun, and GYP*HF allele detections...
September 2017: Transfusion Medicine and Hemotherapy
https://www.readbyqxmd.com/read/29068725/calf-muscle-performance-deficits-remain-7-years-after-an-achilles-tendon-rupture
#15
Annelie Brorsson, Karin Grävare Silbernagel, Nicklas Olsson, Katarina Nilsson Helander
BACKGROUND: Optimizing calf muscle performance seems to play an important role in minimizing impairments and symptoms after an Achilles tendon rupture (ATR). The literature lacks long-term follow-up studies after ATR that describe calf muscle performance over time. PURPOSE: The primary aim was to evaluate calf muscle performance and patient-reported outcomes at a mean of 7 years after ATR in patients included in a prospective, randomized controlled trial. A secondary aim was to evaluate whether improvement in calf muscle performance continued after the 2-year follow-up...
October 1, 2017: American Journal of Sports Medicine
https://www.readbyqxmd.com/read/29058077/does-synovialization-after-anterior-cruciate-ligament-reconstruction-have-a-positive-effect-on-functional-performance-outcomes-scores-stability-and-muscle-strength-a-2-year-follow-up-study-after-reconstruction
#16
Kyu Sung Chung, Jeong Ku Ha, Ho Jong Ra, Sang Bum Kim, Gu Hyun Lee, Jin Goo Kim
BACKGROUND: To investigate the effect of synovialization of graft following anterior cruciate ligament reconstruction (ACLR) on functional performance test (FPT) and clinical outcomes. METHODS: Eighty-four male patients who underwent second-look arthroscopy at 2-year follow-up after unilateral ACLR using hamstring autograft were analyzed retrospectively. Patients were categorized by synovial coverage into A group (42 subjects, poor synovial coverage) and B group (42 subjects, good synovial coverage)...
October 20, 2017: Archives of Orthopaedic and Trauma Surgery
https://www.readbyqxmd.com/read/29049547/management-of-stage-i-squamous-cell-carcinoma-of-the-anal-canal
#17
Christy Y Chai, Hop Tran Cao, Samir Awad, Nader N Massarweh
Importance: The incidence of squamous cell carcinoma of the anal canal (SCCAC) is increasing. Although standard management of SCCAC includes the use of concurrent chemotherapy and radiotherapy (chemoradiotherapy), data are lacking on potentially less morbid, alternative management strategies, such as local excision, among patients with node-negative T1 disease. Objectives: To examine the use of local excision among patients with T1 SCCAC and to compare overall survival relative to those who received standard treatment with chemoradiotherapy...
October 18, 2017: JAMA Surgery
https://www.readbyqxmd.com/read/29041490/experimental-demonstration-of-a-24-port-packaged-multi-microring-network-on-chip-in-silicon-photonic-platform
#18
Fabrizio Gambini, Paolo Pintus, Stefano Faralli, Marco Chiesa, Giovan Battista Preve, Isabella Cerutti, Nicola Andriolli
A 24-port packaged multi-microring optical network-on-chip has been tested for simultaneous co- and counter-propagating transmissions at the same wavelength at 10 Gbps. In the co-propagating scenario communications up to five hops with one interfering signal have been tested, together with transmissions impaired by up to three interfering signals. In the counter-propagating scenario the device performance has been investigated exploiting the ring resonators in both shared-source and shared-destination configurations...
September 4, 2017: Optics Express
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
#19
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
#20
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
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