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https://www.readbyqxmd.com/read/29149556/evaluating-force-field-london-dispersion-coefficients-using-the-exchange-hole-dipole-moment-model
#1
Mohamad Mohebifar, Erin R Johnson, Christopher N Rowley
London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential, using empirically-determined parameters. These parameters are generally underdetermined and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields...
November 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29149386/glucose-metabolism-in-pediatric-traumatic-brain-injury
#2
Mayumi L Prins
Traumatic brain injury is the number one cause of death and disability among the pediatric population in the USA. The heterogeneity of the pediatric population is reflected by both the normal cerebral maturation and the age differences in the causes of TBI, which generate unique age-related pathophysiology responses and recovery profiles. This review will address the normal changes in cerebral glucose metabolism throughout developmental phases and how TBI alters glucose metabolism. Evidence has shown that TBI disrupts the biochemical processing of glucose to energy...
October 2017: Child's Nervous System: ChNS: Official Journal of the International Society for Pediatric Neurosurgery
https://www.readbyqxmd.com/read/29148554/modelling-direct-dna-damage-for-gold-nanoparticle-enhanced-proton-therapy
#3
Marios Sotiropoulos, Nicholas T Henthorn, John W Warmenhoven, Ranald I Mackay, Karen J Kirkby, Michael J Merchant
Gold nanoparticles have been proven as potential radiosensitizer when combined with protons. Initially the radiosensitization effect was attributed to the physical interactions of radiation with the gold and the production of secondary electrons that induce DNA damage. However, emerging data challenge this hypothesis, supporting the existence of alternative or supplementary radiosensitization mechanisms. In this work we incorporate a realistic cell model with detailed DNA geometry and a realistic gold nanoparticle biodistribution based on experimental data...
November 17, 2017: Nanoscale
https://www.readbyqxmd.com/read/29147500/pressure-induced-dramatic-changes-in-organic-inorganic-halide-perovskites
#4
Xujie Lü, Wenge Yang, Quanxi Jia, Hongwu Xu
Organic-inorganic halide perovskites have emerged as a promising family of functional materials for advanced photovoltaic and optoelectronic applications with high performances and low costs. Various chemical methods and processing approaches have been employed to modify the compositions, structures, morphologies, and electronic properties of hybrid perovskites. However, challenges still remain in terms of their stability, the use of environmentally unfriendly chemicals, and the lack of an insightful understanding into structure-property relationships...
October 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/29144454/dynamics-of-p-type-atpase-transport-revealed-by-single-molecule-fret
#5
Mateusz Dyla, Daniel S Terry, Magnus Kjaergaard, Thomas L-M Sørensen, Jacob Lauwring Andersen, Jens Peter Andersen, Charlotte Rohde Knudsen, Roger B Altman, Poul Nissen, Scott C Blanchard
Phosphorylation-type (P-type) ATPases are ubiquitous primary transporters that pump cations across cell membranes through the formation and breakdown of a phosphoenzyme intermediate. Structural investigations suggest that the transport mechanism is defined by conformational changes in the cytoplasmic domains of the protein that are allosterically coupled to transmembrane helices so as to expose ion binding sites to alternate sides of the membrane. Here, we have used single-molecule fluorescence resonance energy transfer to directly observe conformational changes associated with the functional transitions in the Listeria monocytogenes Ca(2+)-ATPase (LMCA1), an orthologue of eukaryotic Ca(2+)-ATPases...
November 16, 2017: Nature
https://www.readbyqxmd.com/read/29143932/forecasting-carbon-dioxide-emissions-based-on-a-hybrid-of-mixed-data-sampling-regression-model-and-back-propagation-neural-network-in-the-usa
#6
Xin Zhao, Meng Han, Lili Ding, Adrian Cantemir Calin
The accurate forecast of carbon dioxide emissions is critical for policy makers to take proper measures to establish a low carbon society. This paper discusses a hybrid of the mixed data sampling (MIDAS) regression model and BP (back propagation) neural network (MIDAS-BP model) to forecast carbon dioxide emissions. Such analysis uses mixed frequency data to study the effects of quarterly economic growth on annual carbon dioxide emissions. The forecasting ability of MIDAS-BP is remarkably better than MIDAS, ordinary least square (OLS), polynomial distributed lags (PDL), autoregressive distributed lags (ADL), and auto-regressive moving average (ARMA) models...
November 16, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29143810/next-generation-pacemakers-from-small-devices-to-biological-pacemakers
#7
REVIEW
Eugenio Cingolani, Joshua I Goldhaber, Eduardo Marbán
Electrogenesis in the heart begins in the sinoatrial node and proceeds down the conduction system to originate the heartbeat. Conduction system disorders lead to slow heart rates that are insufficient to support the circulation, necessitating implantation of electronic pacemakers. The typical electronic pacemaker consists of a subcutaneous generator and battery module attached to one or more endocardial leads. New leadless pacemakers can be implanted directly into the right ventricular apex, providing single-chamber pacing without a subcutaneous generator...
November 16, 2017: Nature Reviews. Cardiology
https://www.readbyqxmd.com/read/29143783/metformin-potentiates-the-benefits-of-dietary-restraint-a-metabolomic-study
#8
Marta Riera-Borrull, Anabel García-Heredia, Salvador Fernández-Arroyo, Anna Hernández-Aguilera, Noemí Cabré, Elisabet Cuyàs, Fedra Luciano-Mateo, Jordi Camps, Javier A Menendez, Jorge Joven
Prevention of the metabolic consequences of a chronic energy-dense/high-fat diet (HFD) represents a public health priority. Metformin is a strong candidate to be incorporated in alternative therapeutic approaches. We used a targeted metabolomic approach to assess changes related to the multi-faceted metabolic disturbances provoked by HFD. We evaluated the protective effects of metformin and explored how pro-inflammatory and metabolic changes respond when mice rendered obese, glucose-intolerant and hyperlipidemic were switched to diet reversal with or without metformin...
October 28, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/29143376/evaluating-the-nutritional-value-of-date-pits-and-demonstrating-their-application-in-laying-hen-diets
#9
M H Salajegheh, M Yousef Elahi, M Salarmoini
This experiment was carried out to study the feeding value of ground date pits (DP) (Phoenix dactylifera L.) with and without enzyme supplementation on laying hens' performance. Apparent metabolizable energy value of DP was determined by the total collection method using 10 adult Leghorn cockerels. After that, a total number of 144 Lohmann 50-week-old LSL-Lite hens were randomly allocated into six groups consisting of four replicates of six birds, based on a 3 × 2 factorial arrangement of the treatments...
November 16, 2017: Journal of Animal Physiology and Animal Nutrition
https://www.readbyqxmd.com/read/29143300/effect-of-restraining-the-base-of-support-on-the-other-biomechanical-features-in-patients-with-cerebellar-ataxia
#10
C Conte, Mariano Serrao, L Cuius, A Ranavolo, S Conforto, F Pierelli, L Padua
This study aimed to analyze the biomechanical consequences of reducing the base of support in patients with ataxia. Specifically, we evaluated the spatio-temporal parameters, upper- and lower-body kinematics, muscle co-activation, and energy recovery and expenditure. The gaits of 13 patients were recorded using a motion analysis system in unperturbed and perturbed walking conditions. In the latter condition, patients had to walk using the same step width and speed of healthy controls. The perturbed walking condition featured reduced gait speed, step length, hip and knee range of motion, and energy recovery and increased double support duration, gait variability, trunk oscillation, and ankle joint muscle co-activation...
November 15, 2017: Cerebellum
https://www.readbyqxmd.com/read/29142842/prevention-and-management-of-bleeding-in-thyroid-surgery
#11
REVIEW
Gabriele Materazzi, Carlo Enrico Ambrosini, Lorenzo Fregoli, Luigi De Napoli, Gianluca Frustaci, Valeria Matteucci, Piermarco Papini, Sohail Bakkar, Paolo Miccoli
Post-thyroidectomy neck hematoma represents a major concern for surgeons because it can result in severe and even life-threatening complications. In fact, postoperative hemorrhage may result in airway compression and respiratory distress, and therefore, effective hemostasis is an important goal in thyroid surgery. Postoperative hematoma occurs at a rate of approximately 0.1% to 1.1%. Almost all cases occur in the first 6 h after surgery and can be the result of several surgeon or patient factors. For many years the clamp-and-tie technique has been the most common way to divide the main vascular pedicles of the thyroid gland...
October 2017: Gland Surgery
https://www.readbyqxmd.com/read/29142322/bilateral-5%C3%A2-hz-transcranial-alternating-current-stimulation-on-fronto-temporal-areas-modulates-resting-state-eeg
#12
Aurora D'Atri, Claudia Romano, Maurizio Gorgoni, Serena Scarpelli, Valentina Alfonsi, Michele Ferrara, Fabio Ferlazzo, Paolo Maria Rossini, Luigi De Gennaro
Rhythmic non-invasive brain stimulations are promising tools to modulate brain activity by entraining neural oscillations in specific cortical networks. The aim of the study was to assess the possibility to influence the neural circuits of the wake-sleep transition in awake subjects via a bilateral transcranial alternating current stimulation at 5 Hz (θ-tACS) on fronto-temporal areas. 25 healthy volunteers participated in two within-subject sessions (θ-tACS and sham), one week apart and in counterbalanced order...
November 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29141979/measurement-errors-in-dietary-assessment-using-self-reported-24-hour-recalls-in-low-income-countries-and-strategies-for-their-prevention
#13
Rosalind S Gibson, U Ruth Charrondiere, Winnie Bell
Securing accurate measurements of dietary intake across populations is challenging. Of the methods, self-reported 24-h recalls are often used in low-income countries (LICs) because they are quick, culturally sensitive, do not require high cognitive ability, and provide quantitative data on both foods and nutrients. Measuring intakes via 24-h recalls involves 1) collecting data on food intakes, 2) the appropriate use of relevant food-composition data for calculating nutrient intakes, and 3) statistically converting observed intakes to "usual intakes" for evaluating nutrient adequacy or relations between foods and nutrients and health outcomes...
November 2017: Advances in Nutrition
https://www.readbyqxmd.com/read/29141431/development-of-isothermal-isobaric-replica-permutation-method-for-molecular-dynamics-and-monte-carlo-simulations-and-its-application-to-reveal-temperature-and-pressure-dependence-of-folded-misfolded-and-unfolded-states-of-chignolin
#14
Masataka Yamauchi, Hisashi Okumura
We developed a two-dimensional replica-permutation molecular dynamics method in the isothermal-isobaric ensemble. The replica-permutation method is a better alternative to the replica-exchange method. It was originally developed in the canonical ensemble. This method employs the Suwa-Todo algorithm, instead of the Metropolis algorithm, to perform permutations of temperatures and pressures among more than two replicas so that the rejection ratio can be minimized. We showed that the isothermal-isobaric replica-permutation method performs better sampling efficiency than the isothermal-isobaric replica-exchange method and infinite swapping method...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29140134/a-nutrition-recovery-station-following-recreational-exercise-improves-fruit-consumption-but-does-not-influence-fluid-recovery
#15
Ben Desbrow, Katelyn Barnes, Caroline Young, Gregory R Cox, Chris Irwin
Immediate post-exercise access to fruit/fluid via a recovery "station" is a common feature of mass participation sporting events. Yet little evidence exists examining their impact on subsequent dietary intake. The aim of this study was to determine if access to fruit/water/sports drinks within a recovery station significantly alters dietary and fluid intakes in the immediate post-exercise period and influences hydration status the next morning. 127 (79 males) healthy participants (mean±SD, age=22.5±3.5y, body mass (BM)=73±13kg) completed two self-paced morning 10km runs separated by 1 week...
November 15, 2017: International Journal of Sport Nutrition and Exercise Metabolism
https://www.readbyqxmd.com/read/29138143/minimally-invasive-stand-alone-cox-maze-procedure-for-persistent-and-long-standing-persistent-atrial-fibrillation-perioperative-safety-and-5-year-outcomes
#16
Niv Ad, Sari D Holmes, Ted Friehling
BACKGROUND: Rhythm control is challenging in patients with extended atrial fibrillation (AF) duration and persistent/long-standing persistent AF. Among surgical approaches to treat AF, the Cox maze procedure performed using alternative energy sources remains superior to other beating heart techniques. We examined permanence of safety and success for the on-pump, minimally invasive, stand-alone Cox maze procedure 5 years after surgery. METHODS AND RESULTS: Stand-alone, right 5 cm minithoracotomy, Cox maze III/IV procedure for nonparoxysmal AF was conducted in 133 patients (mean follow-up=65±34 months)...
November 2017: Circulation. Arrhythmia and Electrophysiology
https://www.readbyqxmd.com/read/29137778/the-use-of-ultrasound-to-reduce-internal-concentration-polarization-in-forward-osmosis
#17
Yongjun Choi, Tae-Mun Hwang, Sanghyun Jeong, Sangho Lee
Unlike reverse osmosis (RO) that is dominated by the hydraulic pressure differential, forward osmosis (FO) uses the osmotic pressure gradient as the driving force between a dilute feed solution and a concentrated draw solution across a membrane. High pressure is not required in FO, which means that FO can be used as an alternative to RO as an energy-saving separation process in desalination technology. However, a major limiting factor of the FO process is the internal concentration polarization (ICP). Because of the stagnant environment inside the porous supporting layer of a FO membrane, it is difficult to mitigate the ICP by simply increasing the shear stress or promoting turbulence...
March 2018: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/29136206/calculation-consequences-and-measurement-of-the-point-spread-function-for-low-loss-inelastic-scattering
#18
R F Egerton
We have previously derived an analytical formula for the point spread function (PSF) that describes the delocalization of low-loss inelastic scattering. Here, we modify the formula to take account variation of scattered-electron phase. The exponentially attenuated Lorentzian form is retained but its halfwidth at half maximum is chosen to provide better agreement with measurements of the median delocalization distance. For low energy losses, the 1/r2 tails of the PSF extend beyond the region of energy deposition, allowing a small-diameter electron probe to provide energy-loss data from relatively undamaged regions of a beam-sensitive specimen...
November 9, 2017: Microscopy
https://www.readbyqxmd.com/read/29133969/treatment-of-chronic-lower-extremity-ulcers-with-a-new-er-yag-laser-technology
#19
J M Alcolea, E Hernández, P A Martínez-Carpio, M Vélez, V Khomchenko, A Sola, M A Trelles
Chronic lower extremity ulcers (CLEUs) have a high prevalence and are difficult to treat due to their various aetiologies. The aim of this study is to evaluate the results achieved in treating CLEUs using an Erbium: YAG (Er:YAG) laser with RecoSMA technology. This laser emits thousands of microbeams of energy causing superficial epidermal ablation and a separation of dermal fibres due to a mechanical-acoustic and resonance effect. The evaluation of the results achieved was carried out by questionnaires completed by 18 patients enrolled in the study...
September 30, 2017: Laser Therapy
https://www.readbyqxmd.com/read/29133408/ecosystem-management-and-land-conservation-can-substantially-contribute-to-california-s-climate-mitigation-goals
#20
D Richard Cameron, David C Marvin, Jonathan M Remucal, Michelle C Passero
Modeling efforts focused on future greenhouse gas (GHG) emissions from energy and other sectors in California have shown varying capacities to meet the emissions reduction targets established by the state. These efforts have not included potential reductions from changes in ecosystem management, restoration, and conservation. We examine the scale of contributions from selected activities in natural and agricultural lands and assess the degree to which these actions could help the state achieve its 2030 and 2050 climate mitigation goals under alternative implementation scenarios...
November 13, 2017: Proceedings of the National Academy of Sciences of the United States of America
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