Observations on computational methodologies for use in large-scale, gradient-based, multidisciplinary design incorporating advanced CFD codes

NASA Technical Reports Server (NTRS)

Newman, P. A.; Hou, G. J.-W.; Jones, H. E.; Taylor, A. C., III; Korivi, V. M.

1992-01-01

How a combination of various computational methodologies could reduce the enormous computational costs envisioned in using advanced CFD codes in gradient based optimized multidisciplinary design (MdD) procedures is briefly outlined. Implications of these MdD requirements upon advanced CFD codes are somewhat different than those imposed by a single discipline design. A means for satisfying these MdD requirements for gradient information is presented which appear to permit: (1) some leeway in the CFD solution algorithms which can be used; (2) an extension to 3-D problems; and (3) straightforward use of other computational methodologies. Many of these observations have previously been discussed as possibilities for doing parts of the problem more efficiently; the contribution here is observing how they fit together in a mutually beneficial way.

An Evaluation of EHD Enhancement and Thermoacoustic Refrigeration for Naval Applications

DTIC Science & Technology

1991-12-01

unlimited FedDocs D 208. 14/2 NPS-ME-91-05 *d for: Taylor Research Center, Annapolis, MD NAVAL POSTGRADUATE SCHOOL Monterey, California Rear Admiral R. W...West, Jr H. Shull Superintendent Provost This report was prepared for and funded by the David Taylor Research Center, Annapolis, MD 21402-5067...MONITORING ORGANIZATION David Taylor Research Center 6c. ADDRESS [City, State, and ZIP Code) Mechanical Engineering Department (Code ME] Monterey, CA

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

NASA Technical Reports Server (NTRS)

Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash;

Simulation Studies of Mechanical Properties of Novel Silica Nano-structures

NASA Astrophysics Data System (ADS)

Muralidharan, Krishna; Torras Costa, Joan; Trickey, Samuel B.

2006-03-01

Advances in nanotechnology and the importance of silica as a technological material continue to stimulate computational study of the properties of possible novel silica nanostructures. Thus we have done classical molecular dynamics (MD) and multi-scale quantum mechanical (QM/MD) simulation studies of the mechanical properties of single-wall and multi-wall silica nano-rods of varying dimensions. Such nano-rods have been predicted by Mallik et al. to be unusually strong in tensile failure. Here we compare failure mechanisms of such nano-rods under tension, compression, and bending. The concurrent multi-scale QM/MD studies use the general PUPIL system (Torras et al.). In this case, PUPIL provides automated interoperation of the MNDO Transfer Hamiltonian QM code (Taylor et al.) and a locally written MD code. Embedding of the QM-forces domain is via the scheme of Mallik et al. Work supported by NSF ITR award DMR-0325553.

Technology Evaluation for Treatment/Disposal of TNT Red Water

DTIC Science & Technology

1990-04-01

U.S. Army Toxic and Hazardous Materials Agency Aberdeen Proving Ground , MD 21010-5423 __ E=4N DISTRIBUTION UNLIMITED I I TECHNOLOGY EVALUATION FOR...ABERDEEN PROVING GROUND , MARYLAND 21010-5423 April 1990 I I SECURITY CLASSIFICATION OF T-HI5 PA iiREPORT DOCUMENTATION PAGE W 7"f 4 I. REPORT SECURITY...and ZIP Code) 7b, ADDRESS (City, State, and ZIP Code) ATTN: CETHA-TE-D Aberdeen Proving Ground , MD 21010-5401 BaG. NAME OF FUNDING /SPONSORING 8b

A Putative Multiple-Demand System in the Macaque Brain.

PubMed

Mitchell, Daniel J; Bell, Andrew H; Buckley, Mark J; Mitchell, Anna S; Sallet, Jerome; Duncan, John

2016-08-17

In humans, cognitively demanding tasks of many types recruit common frontoparietal brain areas. Pervasive activation of this "multiple-demand" (MD) network suggests a core function in supporting goal-oriented behavior. A similar network might therefore be predicted in nonhuman primates that readily perform similar tasks after training. However, an MD network in nonhuman primates has not been described. Single-cell recordings from macaque frontal and parietal cortex show some similar properties to human MD fMRI responses (e.g., adaptive coding of task-relevant information). Invasive recordings, however, come from limited prespecified locations, so they do not delineate a macaque homolog of the MD system and their positioning could benefit from knowledge of where MD foci lie. Challenges of scanning behaving animals mean that few macaque fMRI studies specifically contrast levels of cognitive demand, so we sought to identify a macaque counterpart to the human MD system using fMRI connectivity in 35 rhesus macaques. Putative macaque MD regions, mapped from frontoparietal MD regions defined in humans, were found to be functionally connected under anesthesia. To further refine these regions, an iterative process was used to maximize their connectivity cross-validated across animals. Finally, whole-brain connectivity analyses identified voxels that were robustly connected to MD regions, revealing seven clusters across frontoparietal and insular cortex comparable to human MD regions and one unexpected cluster in the lateral fissure. The proposed macaque MD regions can be used to guide future electrophysiological investigation of MD neural coding and in task-based fMRI to test predictions of similar functional properties to human MD cortex. In humans, a frontoparietal "multiple-demand" (MD) brain network is recruited during a wide range of cognitively demanding tasks. Because this suggests a fundamental function, one might expect a similar network to exist in nonhuman primates, but this remains controversial. Here, we sought to identify a macaque counterpart to the human MD system using fMRI connectivity. Putative macaque MD regions were functionally connected under anesthesia and were further refined by iterative optimization. The result is a network including lateral frontal, dorsomedial frontal, and insular and inferior parietal regions closely similar to the human counterpart. The proposed macaque MD regions can be useful in guiding electrophysiological recordings or in task-based fMRI to test predictions of similar functional properties to human MD cortex. Copyright © 2016 Mitchell et al.

Stephen Baylin, M.D., Explains Genetics and Epigenetics - TCGA

Cancer.gov

Stephen Baylin, M.D., at the Johns Hopkins Kimmel Cancer Center discusses the how alterations in the DNA code are deciphered in a combined effort with The Cancer Genome Atlas at the National Cancer Institute to decode the brain cancer genome.

American Society for Colposcopy and Cervical Pathology

MedlinePlus

... Colposcopy Standards Recommendations Patient Resources Journal Membership Member Benefits Join/Renew Member Resources Careers About History Bylaws ... MD, MS, Thomas C. Wright, Jr, MD ASCCP Mobile App Updated Consensus Guidelines for Managing Abnormal Cervical Cancer Screening Tests and Cancer ... * Email: * Enter code: * Message: Thank you Your ...

Inertial Impact Switches for Artillery Fuzes. Part III. Rocket Application

DTIC Science & Technology

1975-04-01

INtWT.INiUUITO» iiTwar mN.coimcT Nom > i. minrtwotMutt. SLOTS IN END UP MO SCOVTOBCmUNC«ITH EMM OTMR WITHIN 10* SCCNOTC...ENGR LAB COMMANDER NAVAL SURFACE WEAPONS CENTER WHITE OAK, MD 20910 ATTN CODE 043 , PROJ MGR, FUZES ATTN CODE 511, ATTN CODE 512, ATTN CODE 522

Molecular dynamics simulations of metallic friction and of its dependence on electric currents - development and first results

NASA Astrophysics Data System (ADS)

Meintanis, Evangelos Anastasios

We have extended the HOLA molecular dynamics (MD) code to run slider-on-block friction experiments for Al and Cu. Both objects are allowed to evolve freely and show marked deformation despite the hardness difference. We recover realistic coefficients of friction and verify the importance of cold-welding and plastic deformations in dry sliding friction. Our first data also show a mechanism for decoupling between load and friction at high velocities. Such a mechanism can explain an increase in the coefficient of friction of metals with velocity. The study of the effects of currents on our system required the development of a suitable electrodynamic (ED) solver, as the disparity of MD and ED time scales threatened the efficiency of our code. Our first simulations combining ED and MD are presented.

77 FR 23166 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-18

... Aircraft System Component (JASC)/Air Transport Association (ATA) of America Code 28, Fuel. (e) Unsafe...-30F, MD-11, and MD-11F airplanes. This proposed AD was prompted by fuel system reviews conducted by... for fuel tank systems. As a result of those findings, we issued a regulation titled ``Transport...

76 FR 12847 - Change of Address; Requests for Exemption From the Bar Code Label Requirements

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-09

... INFORMATION CONTACT: Rikin Mehta, Center for Drug Evaluation and Research, Food and Drug Administration, 10903... and Research, Food and Drug Administration, 10903 New Hampshire Ave., Bldg. 51, Silver Spring, MD... Evaluation and Research, Food and Drug Administration, 10903 New Hampshire Ave., Bldg. 51, Silver Spring, MD...

MaMiCo: Software design for parallel molecular-continuum flow simulations

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Flohr, Hanno; Arora, Rahul; Jarmatz, Piet; Tchipev, Nikola; Bungartz, Hans-Joachim

2016-03-01

The macro-micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMPS. We detail interface implementations to connect each solver with MaMiCo. The coupling for each waLBerla-MD setup is validated in three-dimensional channel flow simulations which are solved by means of a state-based coupling method. We provide sequential and strong scaling measurements for the four molecular-continuum simulations. The overhead of MaMiCo is found to come at 10%-20% of the total (MD) runtime. The measurements further show that scalability of the hybrid simulations is reached on up to 500 Intel SandyBridge, and more than 1000 AMD Bulldozer compute cores.

Molecular dynamics study of solid-liquid heat transfer and passive liquid flow

NASA Astrophysics Data System (ADS)

Yesudasan Daisy, Sumith

High heat flux removal is a challenging problem in boilers, electronics cooling, concentrated photovoltaic and other power conversion devices. Heat transfer by phase change is one of the most efficient mechanisms for removing heat from a solid surface. Futuristic electronic devices are expected to generate more than 1000 W/cm2 of heat. Despite the advancements in microscale and nanoscale manufacturing, the maximum passive heat flux removal has been 300 W/cm2 in pool boiling. Such limitations can be overcome by developing nanoscale thin-film evaporation based devices, which however require a better understanding of surface interactions and liquid vapor phase change process. Evaporation based passive flow is an inspiration from the transpiration process that happens in trees. If we can mimic this process and develop heat removal devices, then we can develop efficient cooling devices. The existing passive flow based cooling devices still needs improvement to meet the future demands. To improve the efficiency and capacity of these devices, we need to explore and quantify the passive flow happening at nanoscales. Experimental techniques have not advanced enough to study these fundamental phenomena at the nanoscale, an alternative method is to perform theoretical study at nanoscales. Molecular dynamics (MD) simulation is a widely accepted powerful tool for studying a range of fundamental and engineering problems. MD simulations can be utilized to study the passive flow mechanism and heat transfer due to it. To study passive flow using MD, apart from the conventional methods available in MD, we need to have methods to simulate the heat transfer between solid and liquid, local pressure, surface tension, density, temperature calculation methods, realistic boundary conditions, etc. Heat transfer between solid and fluids has been a challenging area in MD simulations, and has only been minimally explored (especially for a practical fluid like water). Conventionally, an equilibrium canonical ensemble (NVT) is simulated using thermostat algorithms. For research in heat transfer involving solid liquid interaction, we need to perform non equilibrium MD (NEMD) simulations. In such NEMD simulations, the methods used for simulating heating from a surface is very important and must capture proper physics and thermodynamic properties. Development of MD simulation techniques to simulate solid-liquid heating and the study of fundamental mechanism of passive flow is the main focus of this thesis. An accurate surface-heating algorithm was developed for water which can now allow the study of a whole new set of fundamental heat transfer problems at the nanoscale like surface heating/cooling of droplets, thin-films, etc. The developed algorithm is implemented in the in-house developed C++ MD code. A direct two dimensional local pressure estimation algorithm is also formulated and implemented in the code. With this algorithm, local pressure of argon and platinum interaction is studied. Also, the surface tension of platinum-argon (solid-liquid) was estimated directly from the MD simulations for the first time. Contact angle estimation studies of water on platinum, and argon on platinum were also performed. A thin film of argon is kept above platinum plate and heated in the middle region, leading to the evaporation and pressure reduction thus creating a strong passive flow in the near surface region. This observed passive liquid flow is characterized by estimating the pressure, density, velocity and surface tension using Eulerian mapping method. Using these simulation, we have demonstrated the fundamental nature and origin of surface-driven passive flow. Heat flux removed from the surface is also estimated from the results, which shows a significant improvement can be achieved in thermal management of electronic devices by taking advantage of surface-driven strong passive liquid flow. Further, the local pressure of water on silicon di-oxide surface is estimated using the LAMMPS atomic to continuum (ATC) package towards the goal of simulating the passive flow in water.

Medical Device Plug-and-Play Interoperability Standards and Technology Leadership

DTIC Science & Technology

2012-10-01

External Network Pump Adapter PulseOx Adapter • MD MP3 cart is a platform for the development of smart pump control algorithms • It includes...delivery with bounded latency Medical Device Mobile PnP Prototype Platform (MD MP3 ) • Got MDCF code to run on the BeagleBoard development boards we are

Molecular Dynamics of Hot Dense Plasmas: New Horizons

NASA Astrophysics Data System (ADS)

Graziani, Frank

2011-06-01

We describe the status of a new time-dependent simulation capability for hot dense plasmas. The backbone of this multi-institutional computational and experimental effort--the Cimarron Project--is the massively parallel molecular dynamics (MD) code ``ddcMD''. The project's focus is material conditions such as exist in inertial confinement fusion experiments, and in many stellar interiors: high temperatures, high densities, significant electromagnetic fields, mixtures of high- and low- Z elements, and non-Maxwellian particle distributions. Of particular importance is our ability to incorporate into this classical MD code key atomic, radiative, and nuclear processes, so that their interacting effects under non-ideal plasma conditions can be investigated. This talk summarizes progress in computational methodology, discusses strengths and weaknesses of quantum statistical potentials as effective interactions for MD, explains the model used for quantum events possibly occurring in a collision and highlights some significant results obtained to date. We will also discuss a new idea called kinetic theory MD which now being explored to deal more efficiently with the very disparate dynamical timescales that arise in fusion plasmas. We discuss how this approach can be derived rigorously from the n-body quantum Wigner equation and illustrate the approach with an example. This work is performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

PLUMED 2: New feathers for an old bird

NASA Astrophysics Data System (ADS)

Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide; Camilloni, Carlo; Bussi, Giovanni

2014-02-01

Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs). The rapid changes in this field, in particular new directions in enhanced sampling and dimensionality reduction together with new hardware, require a code that is more flexible and more efficient. We therefore present PLUMED 2 here—a complete rewrite of the code in an object-oriented programming language (C++). This new version introduces greater flexibility and greater modularity, which both extends its core capabilities and makes it far easier to add new methods and CVs. It also has a simpler interface with the MD engines and provides a single software library containing both tools and core facilities. Ultimately, the new code better serves the ever-growing community of users and contributors in coping with the new challenges arising in the field.

Automated comparison of last hospital main diagnosis and underlying cause of death ICD10 codes, France, 2008-2009.

PubMed

Lamarche-Vadel, Agathe; Pavillon, Gérard; Aouba, Albertine; Johansson, Lars Age; Meyer, Laurence; Jougla, Eric; Rey, Grégoire

2014-06-05

In the age of big data in healthcare, automated comparison of medical diagnoses in large scale databases is a key issue. Our objectives were: 1) to formally define and identify cases of independence between last hospitalization main diagnosis (MD) and death registry underlying cause of death (UCD) for deceased subjects hospitalized in their last year of life; 2) to study their distribution according to socio-demographic and medico-administrative variables; 3) to discuss the interest of this method in the specific context of hospital quality of care assessment. 1) Elaboration of an algorithm comparing MD and UCD, relying on Iris, a coding system based on international standards. 2) Application to 421,460 beneficiaries of the general health insurance regime (which covers 70% of French population) hospitalized and deceased in 2008-2009. 1) Independence, was defined as MD and UCD belonging to different trains of events leading to death 2) Among the deaths analyzed automatically (91.7%), 8.5% of in-hospital deaths and 19.5% of out-of-hospital deaths were classified as independent. Independence was more frequent in elder patients, as well as when the discharge-death time interval grew (14.3% when death occurred within 30 days after discharge and 27.7% within 6 to 12 months) and for UCDs other than neoplasms. Our algorithm can identify cases where death can be considered independent from the pathology treated in hospital. Excluding these deaths from the ones allocated to the hospitalization process could contribute to improve post-hospital mortality indicators. More generally, this method has the potential of being developed and used for other diagnoses comparisons across time periods or databases.

Md-miR156ab and Md-miR395 Target WRKY Transcription Factors to Influence Apple Resistance to Leaf Spot Disease.

PubMed

Zhang, Qiulei; Li, Yang; Zhang, Yi; Wu, Chuanbao; Wang, Shengnan; Hao, Li; Wang, Shengyuan; Li, Tianzhong

2017-01-01

MicroRNAs (miRNAs) are key regulators of gene expression that post-transcriptionally regulate transcription factors involved in plant physiological activities. Little is known about the effects of miRNAs in disease resistance in apple ( Malus × domestica ). We globally profiled miRNAs in the apple cultivar Golden Delicious (GD) infected or not with the apple leaf spot fungus Alternaria alternaria f. sp. mali (ALT1), and identified 58 miRNAs that exhibited more than a 2-fold upregulation upon ALT1 infection. We identified a pair of miRNAs that target protein-coding genes involved in the defense response against fungal pathogens; Md-miR156ab targets a novel WRKY transcription factor, MdWRKYN1, which harbors a TIR and a WRKY domain. Md-miR395 targets another transcription factor, MdWRKY26, which contains two WRKY domains. Real-time PCR analysis showed that Md-miR156ab and Md-miR395 levels increased, while MdWRKYN1 and MdWRKY26 expression decreased in ALT1-inoculated GD leaves; furthermore, the overexpression of Md-miR156ab and Md-miR395 resulted in a significant reduction in MdWRKYN1 and MdWRKY26 expression. To investigate whether these miRNAs and their targets play a crucial role in plant defense, we overexpressed MdWRKYN1 or knocked down Md-miR156ab activity, which in both cases enhanced the disease resistance of the plants by upregulating the expression of the WRKY-regulated pathogenesis-related (PR) protein-encoding genes MdPR3-1, MdPR3-2, MdPR4, MdPR5, MdPR10-1 , and MdPR10-2 . In a similar analysis, we overexpressed MdWRKY26 or suppressed Md-miR395 activity, and found that many PR protein-encoding genes were also regulated by MdWRKY26 . In GD, ALT-induced Md-miR156ab and Md-miR395 suppress MdWRKYN1 and MdWRKY26 expression, thereby decreasing the expression of some PR genes, and resulting in susceptibility to ALT1.

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

NASA Technical Reports Server (NTRS)

Bune, Adris; Kaukler, William; Rose, M. Franklin (Technical Monitor)

2001-01-01

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

21 CFR 201.25 - Bar code label requirements.

Code of Federal Regulations, 2011 CFR

2011-04-01

... and Research, Food and Drug Administration, 10903 New Hampshire Ave., Bldg. 51, Silver Spring, MD...-600), Center for Biologics Evaluation and Research, Food and Drug Administration, 1401 Rockville Pike... 21 Food and Drugs 4 2011-04-01 2011-04-01 false Bar code label requirements. 201.25 Section 201.25...

User Manual and Source Code for a LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E)

DTIC Science & Technology

2014-06-01

User Manual and Source Code for a LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E) by James P. Larentzos...Laboratory Aberdeen Proving Ground, MD 21005-5069 ARL-SR-290 June 2014 User Manual and Source Code for a LAMMPS Implementation of Constant...3. DATES COVERED (From - To) September 2013–February 2014 4. TITLE AND SUBTITLE User Manual and Source Code for a LAMMPS Implementation of

Physician self-disclosure in primary care visits: enough about you, what about me?

PubMed

McDaniel, Susan H; Beckman, Howard B; Morse, Diane S; Silberman, Jordan; Seaburn, David B; Epstein, Ronald M

2007-06-25

The value of physician self-disclosure (MD-SD) in creating successful patient-physician partnerships has not been demonstrated. To describe antecedents, delivery, and effects of MD-SD in primary care visits, we conducted a descriptive study using sequence analysis of transcripts of 113 unannounced, undetected, standardized patient visits to primary care physicians. Our main outcome measures were the number of MD-SDs per visit; number of visits with MD-SDs; word count; antecedents, timing, and effect of MD-SD on subsequent physician and patient communication; content and focus of MD-SD. The MD-SDs included discussion of personal emotions and experiences, families and/or relationships, professional descriptions, and personal experiences with the patient's diagnosis. Seventy-three MD-SDs were identified in 38 (34%) of 113 visits. Ten MD-SDs (14%) were a response to a patient question. Forty-four (60%) followed patient symptoms, family, or feelings; 29 (40%) were unrelated. Only 29 encounters (21%) returned to the patient topic preceding the disclosure. Most MD-SDs (n=62; 85%) were not considered useful to the patient by the research team. Eight MD-SDs (11%) were coded as disruptive. Practicing primary care physicians disclosed information about themselves or their families in 34% of new visits with unannounced, undetected, standardized patients. There was no evidence of positive effect of MD-SDs; some appeared disruptive. Primary care physicians should consider when self-disclosing whether other behaviors such as empathy might accomplish their goals more effectively.

Implementing Molecular Dynamics on Hybrid High Performance Computers - Three-Body Potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, W Michael; Yamada, Masako

The use of coprocessors or accelerators such as graphics processing units (GPUs) has become popular in scientific computing applications due to their low cost, impressive floating-point capabilities, high memory bandwidth, and low electrical power re- quirements. Hybrid high-performance computers, defined as machines with nodes containing more than one type of floating-point processor (e.g. CPU and GPU), are now becoming more prevalent due to these advantages. Although there has been extensive research into methods to efficiently use accelerators to improve the performance of molecular dynamics (MD) employing pairwise potential energy models, little is reported in the literature for models that includemore » many-body effects. 3-body terms are required for many popular potentials such as MEAM, Tersoff, REBO, AIREBO, Stillinger-Weber, Bond-Order Potentials, and others. Because the per-atom simulation times are much higher for models incorporating 3-body terms, there is a clear need for efficient algo- rithms usable on hybrid high performance computers. Here, we report a shared-memory force-decomposition for 3-body potentials that avoids memory conflicts to allow for a deterministic code with substantial performance improvements on hybrid machines. We describe modifications necessary for use in distributed memory MD codes and show results for the simulation of water with Stillinger-Weber on the hybrid Titan supercomputer. We compare performance of the 3-body model to the SPC/E water model when using accelerators. Finally, we demonstrate that our approach can attain a speedup of 5.1 with acceleration on Titan for production simulations to study water droplet freezing on a surface.« less

Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions.

PubMed

Doshi, Urmi; Hamelberg, Donald

2012-11-13

In enhanced sampling techniques, the precision of the reweighted ensemble properties is often decreased due to large variation in statistical weights and reduction in the effective sampling size. To abate this reweighting problem, here, we propose a general accelerated molecular dynamics (aMD) approach in which only the rotatable dihedrals are subjected to aMD (RaMD), unlike the typical implementation wherein all dihedrals are boosted (all-aMD). Nonrotatable and improper dihedrals are marginally important to conformational changes or the different rotameric states. Not accelerating them avoids the sharp increases in the potential energies due to small deviations from their minimum energy conformations and leads to improvement in the precision of RaMD. We present benchmark studies on two model dipeptides, Ace-Ala-Nme and Ace-Trp-Nme, simulated with normal MD, all-aMD, and RaMD. We carry out a systematic comparison between the performances of both forms of aMD using a theory that allows quantitative estimation of the effective number of sampled points and the associated uncertainty. Our results indicate that, for the same level of acceleration and simulation length, as used in all-aMD, RaMD results in significantly less loss in the effective sample size and, hence, increased accuracy in the sampling of φ-ψ space. RaMD yields an accuracy comparable to that of all-aMD, from simulation lengths 5 to 1000 times shorter, depending on the peptide and the acceleration level. Such improvement in speed and accuracy over all-aMD is highly remarkable, suggesting RaMD as a promising method for sampling larger biomolecules.

Cognition in the Brain: Investigations Using Positron Emission Tomography

DTIC Science & Technology

1992-07-16

0029 DDIRESS (City. State and ZIP Code) 10. SOURCE Of FUNDING NOS. _____________ .dg. 410 PROGRAM PROJECT TASKC WORK .,%r illing Air Force Base, DC...Bethesda, MD 20892 20. Daniel Bubb, M.D. Department of Neurolinguistics Montreal Neurological Institute 15. Sung-cheng tHuang, Ph.D. 3801 University...Chief of Pediatric Neu- rology Service Director, Center for Morphomet- 24. Terry Allard, Ph.D. ric Analysis Cognitive Science Programs Kennedy 9 Office

Dietary Intervention Restored Menses in Female Athletes with Exercise-Associated Menstrual Dysfunction with Limited Impact on Bone and Muscle Health

PubMed Central

Cialdella-Kam, Lynn; Guebels, Charlotte P.; Maddalozzo, Gianni F.; Manore, Melinda M.

2014-01-01

Exercise-related menstrual dysfunction (ExMD) is associated with low energy availability (EA), decreased bone mineral density (BMD), and increased risk of musculoskeletal injury. We investigated whether a 6-month carbohydrate-protein (CHO-PRO) supplement (360 kcal/day, 54 g CHO/day, 20 g PRO/day) intervention would improve energy status and musculoskeletal health and restore menses in female athletes (n = 8) with ExMD. At pre/post-intervention, reproductive and thyroid hormones, bone health (BMD, bone mineral content, bone markers), muscle strength/power and protein metabolism markers, profile of mood state (POMS), and energy intake (EI)/energy expenditure (7 day food/activity records) were measured. Eumenorrheic athlete controls with normal menses (Eumen); n = 10) were measured at baseline. Multiple linear regressions were used to evaluate differences between groups and pre/post-intervention blocking on participants. Improvements in EI (+382 kcal/day; p = 0.12), EA (+417 kcal/day; p = 0.17) and energy balance (EB; +466 kcal/day; p = 0.14) were observed with the intervention but were not statistically significant. ExMD resumed menses (2.6 ± 2.2-months to first menses; 3.5 ± 1.9 cycles); one remaining anovulatory with menses. Female athletes with ExMD for >8 months took longer to resume menses/ovulation and had lower BMD (low spine (ExMD = 3; Eumen = 1); low hip (ExMD = 2)) than those with ExMD for <8 months; for 2 ExMD the intervention improved spinal BMD. POMS fatigue scores were 15% lower in ExMD vs. Eumen (p = 0.17); POMS depression scores improved by 8% in ExMD (p = 0.12). EI, EA, and EB were similar between groups, but the intervention (+360 kcal/day) improved energy status enough to reverse ExMD despite no statistically significant changes in EI. Similar baseline EA and EB between groups suggests that some ExMD athletes are more sensitive to EA and EB fluctuations. PMID:25090245

Dietary intervention restored menses in female athletes with exercise-associated menstrual dysfunction with limited impact on bone and muscle health.

PubMed

Cialdella-Kam, Lynn; Guebels, Charlotte P; Maddalozzo, Gianni F; Manore, Melinda M

2014-07-31

Exercise-related menstrual dysfunction (ExMD) is associated with low energy availability (EA), decreased bone mineral density (BMD), and increased risk of musculoskeletal injury. We investigated whether a 6-month carbohydrate-protein (CHO-PRO) supplement (360 kcal/day, 54 g CHO/day, 20 g PRO/day) intervention would improve energy status and musculoskeletal health and restore menses in female athletes (n = 8) with ExMD. At pre/post-intervention, reproductive and thyroid hormones, bone health (BMD, bone mineral content, bone markers), muscle strength/power and protein metabolism markers, profile of mood state (POMS), and energy intake (EI)/energy expenditure (7 day food/activity records) were measured. Eumenorrheic athlete controls with normal menses (Eumen); n = 10) were measured at baseline. Multiple linear regressions were used to evaluate differences between groups and pre/post-intervention blocking on participants. Improvements in EI (+382 kcal/day; p = 0.12), EA (+417 kcal/day; p = 0.17) and energy balance (EB; +466 kcal/day; p = 0.14) were observed with the intervention but were not statistically significant. ExMD resumed menses (2.6 ± 2.2-months to first menses; 3.5 ± 1.9 cycles); one remaining anovulatory with menses. Female athletes with ExMD for >8 months took longer to resume menses/ovulation and had lower BMD (low spine (ExMD = 3; Eumen = 1); low hip (ExMD = 2)) than those with ExMD for <8 months; for 2 ExMD the intervention improved spinal BMD. POMS fatigue scores were 15% lower in ExMD vs. Eumen (p = 0.17); POMS depression scores improved by 8% in ExMD (p = 0.12). EI, EA, and EB were similar between groups, but the intervention (+360 kcal/day) improved energy status enough to reverse ExMD despite no statistically significant changes in EI. Similar baseline EA and EB between groups suggests that some ExMD athletes are more sensitive to EA and EB fluctuations.

76 FR 49772 - Guidance for Industry: Bar Code Label Requirements-Questions and Answers; Availability

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-11

... other FDA initiatives, such as efforts to further enhance the security of the drug supply chain through... response concerns the ability of vaccine manufacturers to use alternative coding technologies to the linear... Management (HFA-305), Food and Drug Administration, 5630 Fishers Lane, rm. 1061, Rockville, MD 20852. FOR...

21 CFR 803.21 - Where can I find the reporting codes for adverse events that I use with medical device reports?

Code of Federal Regulations, 2010 CFR

2010-04-01

... the coding manual from CDRH's Web site at http://www.fda.gov/cdrh/mdr/mdr-forms.html; and from the... Radiological Health, 1350 Piccard Dr., Rockville, MD 20850, FAX: 240-276-3151, or e-mail to [email protected]CDRH.FDA.GOV...

A combined molecular dynamics/micromechanics/finite element approach for multiscale constitutive modeling of nanocomposites with interface effects

NASA Astrophysics Data System (ADS)

Yang, B. J.; Shin, H.; Lee, H. K.; Kim, H.

2013-12-01

We introduce a multiscale framework based on molecular dynamic (MD) simulation, micromechanics, and finite element method (FEM). A micromechanical model, which considers influences of the interface properties, nanoparticle (NP) size, and microcracks, is developed. Then, we perform MD simulations to characterize the mechanical properties of the nanocomposite system (silica/nylon 6) with varying volume fraction and size of NPs. By comparing the MD with micromechanics results, intrinsic physical properties at interfacial region are derived. Finally, we implement the developed model in the FEM code with the derived interfacial parameters, and predict the mechanical behavior of the nanocomposite at the macroscopic scale.

Optimal feeding frequency of captive head-started green turtles (Chelonia mydas).

PubMed

Kanghae, H; Thongprajukaew, K; Yeetam, P; Jarit-Ngam, T; Hwan-Air, W; Rueangjeen, S; Kittiwattanawong, K

2017-08-01

Optimal feeding frequency was investigated to improve head-started propagation programme of juvenile green turtles (Chelonia mydas). The 15-day-old turtles (25-26 g body weight) were fed for ad libitum intake at one (1MD), two (2MD), three (3MD) or four (4MD) meals daily over a 3-month trial. Responses in growth, feed utilization, faecal characteristics, haematological parameters and carapace elemental composition were used to compare treatment effects. At the end of the feeding trial, no treatment had induced mortality. Growth performance in terms of weight gain and specific growth rate was similar in turtles fed 2MD, 3MD or 4MD (p > 0.05), but 1MD differed from these (p < 0.05), and feeding at excess frequency (3MD and 4MD) increased the within-group size variation. Turtles fed 2MD had significantly lower feed intake than in 3MD and 4MD groups, but the feed conversion ratios were similar. Faecal digestive enzyme analysis indicated higher catabolism of lipid and protein in the deprivation group (1MD), when compared with turtles fed at least twice daily. The feeding frequency did not affect the specific activities of carbohydrate-digesting enzymes. The results on enzymes activities were corroborated by the transition enthalpy characteristics of faeces, indicating nutrients remaining after digestion. The 2MD treatment also improved the haematological characteristics and the carapace quality, relative to low or excess feeding. Overall, the findings indicate that feeding juvenile green turtles twice a day is the preferred option in their head-started propagation. This promotes growth, reduces feed consumption, and improves health and carapace quality. Journal of Animal Physiology and Animal Nutrition © 2016 Blackwell Verlag GmbH.

Feature-selective Attention in Frontoparietal Cortex: Multivoxel Codes Adjust to Prioritize Task-relevant Information.

PubMed

Jackson, Jade; Rich, Anina N; Williams, Mark A; Woolgar, Alexandra

2017-02-01

Human cognition is characterized by astounding flexibility, enabling us to select appropriate information according to the objectives of our current task. A circuit of frontal and parietal brain regions, often referred to as the frontoparietal attention network or multiple-demand (MD) regions, are believed to play a fundamental role in this flexibility. There is evidence that these regions dynamically adjust their responses to selectively process information that is currently relevant for behavior, as proposed by the "adaptive coding hypothesis" [Duncan, J. An adaptive coding model of neural function in prefrontal cortex. Nature Reviews Neuroscience, 2, 820-829, 2001]. Could this provide a neural mechanism for feature-selective attention, the process by which we preferentially process one feature of a stimulus over another? We used multivariate pattern analysis of fMRI data during a perceptually challenging categorization task to investigate whether the representation of visual object features in the MD regions flexibly adjusts according to task relevance. Participants were trained to categorize visually similar novel objects along two orthogonal stimulus dimensions (length/orientation) and performed short alternating blocks in which only one of these dimensions was relevant. We found that multivoxel patterns of activation in the MD regions encoded the task-relevant distinctions more strongly than the task-irrelevant distinctions: The MD regions discriminated between stimuli of different lengths when length was relevant and between the same objects according to orientation when orientation was relevant. The data suggest a flexible neural system that adjusts its representation of visual objects to preferentially encode stimulus features that are currently relevant for behavior, providing a neural mechanism for feature-selective attention.

Epidemiological Study of Mild Traumatic Brain Injury Sequelae Caused by Blast Exposure During Operations Iraq Freedom and Enduring Freedom

DTIC Science & Technology

2011-10-01

working memory),(Vanderploeg et al., 2005) Wechsler Adult Intelligence Scale III (WAIS-III) items: Digit Symbol Coding, Digit Span, Letter-Number...EFFORT William C. Walker, MD, Principal Investigator September, 2008 20 (see: VCU sub-award) David X. Cifu, MD Co-Investigator September, 2008...group for our purposes. The neuropsychological battery will consist of the following standardized, validated, tests of proven reliability: Wechsler Test

Apple fruit acidity is genetically diversified by natural variations in three hierarchical epistatic genes MdSAUR37, MdPP2CH and MdALMTII.

PubMed

Jia, Dongjie; Shen, Fei; Wang, Yi; Wu, Ting; Xu, Xuefeng; Zhang, Xinzhong; Han, Zhenhai

2018-05-11

Many efforts have been made to map quantitative trait loci (QTLs) to facilitate practical marker-assisted selection (MAS) in plants. In the present study, we identified four genome-wide major QTLs responsible for apple fruit acidity by MapQTL and BSA-seq analyses using two independent pedigree-based populations. Candidate genes were screened in major QTL regions, and three functional gene markers, including a non-synonymous A/G single nucleotide polymorphism (SNP) in the coding region of MdPP2CH, a 36-bp insertion in the promoter of MdSAUR37, and a previously reported SNP in MdALMTII, were validated to influence the malate content of apple fruits. In addition, MdPP2CH inactivated three vacuolar H + -ATPases (MdVHA-A3, MdVHA-B2 and MdVHA-D2) and one aluminium-activated malate transporter (MdALMTII) via dephosphorylation and negatively influenced fruit malate accumulation. The dephosphotase activity of MdPP2CH was suppressed by MdSAUR37, which implied a higher hierarchy of genetic interaction. Therefore, the MdSAUR37/MdPP2CH/MdALMTII chain cascaded hierarchical epistatic genetic effects to precisely determine apple fruit malate content. An A/G SNP (-1010) on MdMYB44 promoter region from a major QTL (qtl08.1) was closely associated with fruit malate content. The predicted phenotype values (PPVs) were estimated using the tentative genotype values of the gene markers, and the PPVs were significantly correlated with the observed phenotype values. Our findings provide an insight into plant genome-based selection in apples and will aid in conducting research to understand the physiological fundamentals of quantitative genetics. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Comparative simulations of microjetting using atomistic and continuous approaches in presence of viscosity and surface tension

NASA Astrophysics Data System (ADS)

Durand, Olivier; Soulard, Laurent; Jaouen, Stephane; Heuze, Olivier; Colombet, Laurent; Cieren, Emmanuel

2017-06-01

We compare, at similar scales, the processes of microjetting and ejecta production from shocked roughened metal surfaces by using atomistic and continuous approaches. The atomistic approach is based on very large scale molecular dynamics (MD) simulations. The continuous approach is based on Eulerian hydrodynamics simulations with adaptive mesh refinement; the simulations take into account the effects of viscosity and surface tension, and they use an equation of state calculated from the MD simulations. The microjetting is generated by shock-loading above its fusion point a three-dimensional tin crystal with an initial sinusoidal free surface perturbation, the crystal being set in contact with a vacuum. Several samples with homothetic wavelengths and amplitudes of defect are simulated in order to investigate the influence of the viscosity and surface tension of the metal. The simulations show that the hydrodynamic code reproduces with a very good agreement the distributions, calculated from the MD simulations, of the ejected mass and velocity along the jet. Both codes exhibit also a similar phenomenology of fragmentation of the metallic liquid sheets ejected.

3MdB: the Mexican Million Models database

NASA Astrophysics Data System (ADS)

Morisset, C.; Delgado-Inglada, G.

2014-10-01

The 3MdB is an original effort to construct a large multipurpose database of photoionization models. This is a more modern version of a previous attempt based on Cloudy3D and IDL tools. It is accessed by MySQL requests. The models are obtained using the well known and widely used Cloudy photoionization code (Ferland et al, 2013). The database is aimed to host grids of models with different references to identify each project and to facilitate the extraction of the desired data. We present here a description of the way the database is managed and some of the projects that use 3MdB. Anybody can ask for a grid to be run and stored in 3MdB, to increase the visibility of the grid and the potential side applications of it.

Prone Positioning Improves Oxygenation in Adult Burn Patients with Severe Acute Respiratory Distress Syndrome

DTIC Science & Technology

2012-01-01

Prone positioning improves oxygenation in adult burn patients with severe acute respiratory distress syndrome Diane F. Hale, MD, Jeremy W. Cannon, MD...Kevin K. Chung, MD, San Antonio, Texas BACKGROUND: Prone positioning (PP) improves oxygenation and may provide a benefit in patients with acute... positioning improves oxygenation in adult burn patients with severe acute respiratory distress syndrome 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

Hydrocode and Molecular Dynamics modelling of uniaxial shock wave experiments on Silicon

NASA Astrophysics Data System (ADS)

Stubley, Paul; McGonegle, David; Patel, Shamim; Suggit, Matthew; Wark, Justin; Higginbotham, Andrew; Comley, Andrew; Foster, John; Rothman, Steve; Eggert, Jon; Kalantar, Dan; Smith, Ray

2015-06-01

Recent experiments have provided further evidence that the response of silicon to shock compression has anomalous properties, not described by the usual two-wave elastic-plastic response. A recent experimental campaign on the Orion laser in particular has indicated a complex multi-wave response. While Molecular Dynamics (MD) simulations can offer a detailed insight into the response of crystals to uniaxial compression, they are extremely computationally expensive. For this reason, we are adapting a simple quasi-2D hydrodynamics code to capture phase change under uniaxial compression, and the intervening mixed phase region, keeping track of the stresses and strains in each of the phases. This strain information is of such importance because a large number of shock experiments use diffraction as a key diagnostic, and these diffraction patterns depend solely on the elastic strains in the sample. We present here a comparison of the new hydrodynamics code with MD simulations, and show that the simulated diffraction taken from the code agrees qualitatively with measured diffraction from our recent Orion campaign.

Entropy Production during Fatigue as a Criterion for Failure. The Critical Entropy Threshold: A Mathematical Model for Fatigue.

DTIC Science & Technology

1983-08-15

Measurement of Material Damping," Experimental Mechanics, 297-302 (Aug 1977). 4. Feltner, C. E., and J. D. Morrow, " Microplastic Strain Hysteresis Energy as...Code OOKB, CP5, Room 606 Washington, DC 20360 Mr. Richard R. Graham, II Code 5243, Bldg. NC4 Naval Sea Systems Command "* Washington, DC 20362 Mr. Al...Harbage, Jr. Code 2723 DTNSRDC Annapolis, MD 21402 L’r. Martih Kandl Code 5231 Naval Sea Systems Command *i Washington, DC 20362 S. Karpe David W

Applications of Some New Ideas on Irreversible Processes to Particular Fluids.

DTIC Science & Technology

1987-09-23

616ftf SI PPLICAtTIONS OF SOME1 NEW IDEAS ON IEIYRSIKE V PROCESSES TO PARTICULAR FLUIDS(U) JOHNS HOPKINS UNIV BALTIMORE NO DEPT OF RATIONAL MECHANICS...Code) 7b. ADDRESS (City, State, and ZIP Code) Department of Rational Mechanics Baltimore, MD 21218. Boiling AFB, DC 20332 OL NAME OF FUNDING/ SPONSORING...34" - ’ ’ I Justification_. Clifford A. Truesdell By_ Professor, Program in Rational Mechanics Distribution/ Availability Codes’ !Avail and/or Dist

Fractions Learning in Children With Mathematics Difficulties.

PubMed

Tian, Jing; Siegler, Robert S

Learning fractions is difficult for children in general and especially difficult for children with mathematics difficulties (MD). Recent research on developmental and individual differences in fraction knowledge of children with MD and typically achieving (TA) children has demonstrated that U.S. children with MD start middle school behind their TA peers in fraction understanding and fall further behind during middle school. In contrast, Chinese children, who like the MD children in the United States score in the bottom one third of the distribution in their country, possess reasonably good fraction understanding. We interpret these findings within the framework of the integrated theory of numerical development. By emphasizing the importance of fraction magnitude knowledge for numerical understanding in general, the theory proved useful for understanding differences in fraction knowledge between MD and TA children and for understanding how knowledge can be improved. Several interventions demonstrated the possibility of improving fraction magnitude knowledge and producing benefits that generalize to fraction arithmetic learning among children with MD. The reasonably good fraction understanding of Chinese children with MD and several successful interventions with U.S. students provide hope for the improvement of fraction knowledge among American children with MD.

A SMAD4 mutation indicative of juvenile polyposis syndrome in a family previously diagnosed with Menetrier's disease.

PubMed

Burmester, James K; Bell, Lauren N; Cross, Deanna; Meyer, Patrick; Yale, Steven H

2016-10-01

Menetrier's disease (MD) is a rare disease with unknown aetiology, characterized by hypertrophic folds within the fundus and body of the stomach. We investigated mutations of the candidate genes SMAD4, BMPR1A, TGF-α, and PDX1 within a family with MD. A large 4-generation family with MD was identified. This family had 5 cases of MD, 1 case of MD and juvenile polyposis syndrome (JPS) and 3 cases of JPS. Participants provided saliva for DNA extraction and completed a health questionnaire designed to assess conditions that may be found in patients with MD. Following pedigree analysis, we sequenced the coding regions of the SMAD4 and BMPR1A genes and the regulatory regions of the TGF-α and PDX1 genes in affected and non-affected family members. No mutations were identified in the sequenced regions of BMPR1A, TGF-α, or PDX1. A dominant 1244_1247delACAG mutation of SMAD4 was identified in each of the subjects with JPS as well as in each of the subjects with MD. Although this mutation segregated with disease, there were also unaffected/undiagnosed carriers. The 1244_1247delACAG mutation of SMAD4 is the cause of JPS and the likely cause of MD in a large family initially diagnosed with MD. Copyright © 2016 Editrice Gastroenterologica Italiana S.r.l. Published by Elsevier Ltd. All rights reserved.

The Structure of Cognition: Attentional Episodes in Mind and Brain

PubMed Central

Duncan, John

2013-01-01

Cognition is organized in a structured series of attentional episodes, allowing complex problems to be addressed through solution of simpler subproblems. A “multiple-demand” (MD) system of frontal and parietal cortex is active in many different kinds of tasks, and using data from neuroimaging, electrophysiology, neuropsychology, and cognitive studies of intelligence, I propose a core role for MD regions in assembly of the attentional episode. Monkey and human data show dynamic neural coding of attended information across multiple MD regions, with rapid communication within and between regions. Neuropsychological and imaging data link MD function to fluid intelligence, explaining some but not all “executive” deficits after frontal lobe lesions. Cognitive studies link fluid intelligence to goal neglect, and the problem of dividing complex task requirements into focused parts. Like the innate releasing mechanism of ethology, I suggest that construction of the attentional episode provides a core organizational principle for complex, adaptive cognition. PMID:24094101

Three-Dimensional, Primitive-Variable Model for Solid-Fuel Ramjet Combustion.

DTIC Science & Technology

1984-02-01

INITIAL DISTRIBUTION LIST ,jo. of Copies 1. Library, Code 0212 2 Dean of Research, Code 012 2 Naval Postgraduate School Monterey, CA 93943 2...Dunlap I G. Jensen I P. Willoughby I P. LaForce 7. Chemical Propulsion Information Agency 2 APL-JHU Johns Hopkins Road Laurel, MD 20810 8. AFAPL 2 Wright-Patterson AFB, OH 45433 R. 0. Stull 19

Temporal Evolution of the LIBS Spectrum of Aluminum Metal in Different Bath Gases

DTIC Science & Technology

2004-12-01

emission from . A lens was pl e ter (Catalina Scientific Corp., Tucson, AZ) fitted with a gated mera echnology Com., Model D 8-03) was used to m...Single Pulse Laser Ablati 1999 Amoruso, S. Modeling of UV-Pulsed Laser Ablation of Silicon. Appl. Phys. A 1999, 69 323. 17. Saramdaev, E. V...TR CODE ST D 20640-5035 R BLDG 600 MD 20640-5035 FARE CTR R GUIRGUIS EAD MD 20640-5035 E WARFARE CTR LOGY DEPT J HARPER 640

A domain specific language for performance portable molecular dynamics algorithms

NASA Astrophysics Data System (ADS)

Saunders, William Robert; Grant, James; Müller, Eike Hermann

2018-03-01

Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be experts both in their own domain (physics/chemistry/biology) and specialists in the low level parallelisation and optimisation of their codes. To address this challenge, we describe a "Separation of Concerns" approach for the development of parallel and optimised MD codes: the science specialist writes code at a high abstraction level in a domain specific language (DSL), which is then translated into efficient computer code by a scientific programmer. In a related context, an abstraction for the solution of partial differential equations with grid based methods has recently been implemented in the (Py)OP2 library. Inspired by this approach, we develop a Python code generation system for molecular dynamics simulations on different parallel architectures, including massively parallel distributed memory systems and GPUs. We demonstrate the efficiency of the auto-generated code by studying its performance and scalability on different hardware and compare it to other state-of-the-art simulation packages. With growing data volumes the extraction of physically meaningful information from the simulation becomes increasingly challenging and requires equally efficient implementations. A particular advantage of our approach is the easy expression of such analysis algorithms. We consider two popular methods for deducing the crystalline structure of a material from the local environment of each atom, show how they can be expressed in our abstraction and implement them in the code generation framework.

Scalable nanohelices for predictive studies and enhanced 3D visualization.

PubMed

Meagher, Kwyn A; Doblack, Benjamin N; Ramirez, Mercedes; Davila, Lilian P

2014-11-12

Spring-like materials are ubiquitous in nature and of interest in nanotechnology for energy harvesting, hydrogen storage, and biological sensing applications. For predictive simulations, it has become increasingly important to be able to model the structure of nanohelices accurately. To study the effect of local structure on the properties of these complex geometries one must develop realistic models. To date, software packages are rather limited in creating atomistic helical models. This work focuses on producing atomistic models of silica glass (SiO₂) nanoribbons and nanosprings for molecular dynamics (MD) simulations. Using an MD model of "bulk" silica glass, two computational procedures to precisely create the shape of nanoribbons and nanosprings are presented. The first method employs the AWK programming language and open-source software to effectively carve various shapes of silica nanoribbons from the initial bulk model, using desired dimensions and parametric equations to define a helix. With this method, accurate atomistic silica nanoribbons can be generated for a range of pitch values and dimensions. The second method involves a more robust code which allows flexibility in modeling nanohelical structures. This approach utilizes a C++ code particularly written to implement pre-screening methods as well as the mathematical equations for a helix, resulting in greater precision and efficiency when creating nanospring models. Using these codes, well-defined and scalable nanoribbons and nanosprings suited for atomistic simulations can be effectively created. An added value in both open-source codes is that they can be adapted to reproduce different helical structures, independent of material. In addition, a MATLAB graphical user interface (GUI) is used to enhance learning through visualization and interaction for a general user with the atomistic helical structures. One application of these methods is the recent study of nanohelices via MD simulations for mechanical energy harvesting purposes.

Past major depression and smoking cessation outcome: a systematic review and meta-analysis update

PubMed Central

Hitsman, Brian; Papandonatos, George D.; McChargue, Dennis E.; DeMott, Andrew; Herrera, María José; Spring, Bonnie; Borrelli, Belinda; Niaura, Raymond

2012-01-01

Aims To update our prior meta-analysis that showed past major depression (MD+) to be unrelated to smoking cessation outcome [Hitsman et al. J Consult Clin Psychol 2003; 71:657–63]. Methods Eligible trials included 14 from our original review and 28 identified through an updated systematic review (2000–2009). We coded for assessment of past MD, exclusion for recent MD episode (MDE; ≤6 months versus no exclusion), duration/modality of cognitive behavioral treatment (CBT; face-to-face versus self-help), and other factors. To minimize influence of experimental treatments that may selectively benefit MD+ smokers, we analyzed placebo/lowest intensity control arms only. Study-specific odds ratios (ORs) for the effect of past MD on short-term (≤3 months) and long-term (≥6 months) abstinence were estimated and combined using random effects. Two-way interaction models of past MD with study methodology and treatment factors were used to evaluate hypothesized moderators of the past MD-abstinence association. Results MD+ smokers had 17% lower odds of short-term abstinence (n=35, OR=0.83, 95% CI=0.72–0.95, p=0.009) and 19% lower odds of long-term abstinence (n=38, OR=0.81, 95% CI=0.67–0.97, p=0.023) than MD− smokers after excluding the sole study of varenicline because of its antidepressant properties. The association between past MD and abstinence was affected by methodological (recent MDE exclusion, type of MD assessment) and treatment (CBT modality) factors. Conclusions Past major depression has a modest adverse effect on abstinence during and after smoking cessation treatment. An increased focus on the identification of effective treatments or treatment adaptations that eliminate this disparity in smoking cessation for MD+ smokers is needed. PMID:23072580

The change of radial power factor distribution due to RCCA insertion at the first cycle core of AP1000

NASA Astrophysics Data System (ADS)

Susilo, J.; Suparlina, L.; Deswandri; Sunaryo, G. R.

2018-02-01

The using of a computer program for the PWR type core neutronic design parameters analysis has been carried out in some previous studies. These studies included a computer code validation on the neutronic parameters data values resulted from measurements and benchmarking calculation. In this study, the AP1000 first cycle core radial power peaking factor validation and analysis were performed using CITATION module of the SRAC2006 computer code. The computer code has been also validated with a good result to the criticality values of VERA benchmark core. The AP1000 core power distribution calculation has been done in two-dimensional X-Y geometry through ¼ section modeling. The purpose of this research is to determine the accuracy of the SRAC2006 code, and also the safety performance of the AP1000 core first cycle operating. The core calculations were carried out with the several conditions, those are without Rod Cluster Control Assembly (RCCA), by insertion of a single RCCA (AO, M1, M2, MA, MB, MC, MD) and multiple insertion RCCA (MA + MB, MA + MB + MC, MA + MB + MC + MD, and MA + MB + MC + MD + M1). The maximum power factor of the fuel rods value in the fuel assembly assumedapproximately 1.406. The calculation results analysis showed that the 2-dimensional CITATION module of SRAC2006 code is accurate in AP1000 power distribution calculation without RCCA and with MA+MB RCCA insertion.The power peaking factor on the first operating cycle of the AP1000 core without RCCA, as well as with single and multiple RCCA are still below in the safety limit values (less then about 1.798). So in terms of thermal power generated by the fuel assembly, then it can be considered that the AP100 core at the first operating cycle is safe.

The Use of the Medical Dictionary for Regulatory Activities in the Identification of Mitochondrial Dysfunction in HIV-Infected Children.

PubMed

Chernoff, Miriam; Ford-Chatterton, Heather; Crain, Marilyn J

2012-10-01

To demonstrate the utility of a medical terminology-based method for identifying cases of possible mitochondrial dysfunction (MD) in a large cohort of youths with perinatal HIV infection and to describe the scoring algorithms. Medical Dictionary for Regulatory Activities (MedDRA) ® version 6 terminology was used to query clinical criteria for mitochondrial dysfunction by two published classifications, the Enquête Périnatale Française (EPF) and the Mitochondrial Disease Classification (MDC). Data from 2,931 participants with perinatal HIV infection on PACTG 219/219C were analyzed. Data were qualified for severity and persistence, after which clinical reviews of MedDRA-coded and other study data were performed. Of 14,000 data records captured by the EPF MedDRA query, there were 3,331 singular events. Of 18,000 captured by the MDC query, there were 3,841 events. Ten clinicians blindly reviewed non MedDRA-coded supporting data for 15 separate clinical conditions. We used the Statistical Analysis System (SAS) language to code scoring algorithms. 768 participants (26%) met the EPF case definition of possible MD; 694 (24%) met the MDC case definition, and 480 (16%) met both definitions. Subjective application of codes could have affected our results. MedDRA terminology does not include indicators of severity or persistence. Version 6.0 of MedDRA did not include Standard MedDRA Queries, which would have reduced the time needed to map MedDRA terms to EPF and MDC criteria. Together with a computer-coded scoring algorithm, MedDRA terminology enabled identification of potential MD based on clinical data from almost 3000 children with substantially less effort than a case by case review. The article is accessible to readers with a background in statistical hypothesis testing. An exposure to public health issues is useful but not strictly necessary.

The Use of the Medical Dictionary for Regulatory Activities in the Identification of Mitochondrial Dysfunction in HIV-Infected Children

PubMed Central

Chernoff, Miriam; Ford-Chatterton, Heather; Crain, Marilyn J.

2012-01-01

Objective To demonstrate the utility of a medical terminology-based method for identifying cases of possible mitochondrial dysfunction (MD) in a large cohort of youths with perinatal HIV infection and to describe the scoring algorithms. Methods Medical Dictionary for Regulatory Activities (MedDRA)® version 6 terminology was used to query clinical criteria for mitochondrial dysfunction by two published classifications, the Enquête Périnatale Française (EPF) and the Mitochondrial Disease Classification (MDC). Data from 2,931 participants with perinatal HIV infection on PACTG 219/219C were analyzed. Data were qualified for severity and persistence, after which clinical reviews of MedDRA-coded and other study data were performed. Results Of 14,000 data records captured by the EPF MedDRA query, there were 3,331 singular events. Of 18,000 captured by the MDC query, there were 3,841 events. Ten clinicians blindly reviewed non MedDRA-coded supporting data for 15 separate clinical conditions. We used the Statistical Analysis System (SAS) language to code scoring algorithms. 768 participants (26%) met the EPF case definition of possible MD; 694 (24%) met the MDC case definition, and 480 (16%) met both definitions. Limitations Subjective application of codes could have affected our results. MedDRA terminology does not include indicators of severity or persistence. Version 6.0 of MedDRA did not include Standard MedDRA Queries, which would have reduced the time needed to map MedDRA terms to EPF and MDC criteria. Conclusion Together with a computer-coded scoring algorithm, MedDRA terminology enabled identification of potential MD based on clinical data from almost 3000 children with substantially less effort than a case by case review. The article is accessible to readers with a background in statistical hypothesis testing. An exposure to public health issues is useful but not strictly necessary. PMID:23797349

Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

PubMed

Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

2018-04-10

Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

Molecular Dynamic Studies of Particle Wake Potentials in Plasmas

NASA Astrophysics Data System (ADS)

Ellis, Ian; Graziani, Frank; Glosli, James; Strozzi, David; Surh, Michael; Richards, David; Decyk, Viktor; Mori, Warren

2010-11-01

Fast Ignition studies require a detailed understanding of electron scattering, stopping, and energy deposition in plasmas with variable values for the number of particles within a Debye sphere. Presently there is disagreement in the literature concerning the proper description of these processes. Developing and validating proper descriptions requires studying the processes using first-principle electrostatic simulations and possibly including magnetic fields. We are using the particle-particle particle-mesh (P^3M) code ddcMD to perform these simulations. As a starting point in our study, we examined the wake of a particle passing through a plasma. In this poster, we compare the wake observed in 3D ddcMD simulations with that predicted by Vlasov theory and those observed in the electrostatic PIC code BEPS where the cell size was reduced to .03λD.

A modified Stillinger-Weber potential for TlBr and its polymorphic extension

DOE PAGES

Zhou, Xiaowang; Foster, Michael E.; Jones, Reese E.; ...

2015-04-30

TlBr is promising for g- and x- radiation detection, but suffers from rapid performance degradation under the operating external electric fields. To enable molecular dynamics (MD) studies of this degradation, we have developed a Stillinger-Weber type of TlBr interatomic potential. During this process, we have also addressed two problems of wider interests. First, the conventional Stillinger-Weber potential format is only applicable for tetrahedral structures (e.g., diamond-cubic, zinc-blende, or wurtzite). Here we have modified the analytical functions of the Stillinger-Weber potential so that it can now be used for other crystal structures. Second, past modifications of interatomic potentials cannot always bemore » applied by a broad community because any new analytical functions of the potential would require corresponding changes in the molecular dynamics codes. Here we have developed a polymorphic potential model that simultaneously incorporates Stillinger-Weber, Tersoff, embedded-atom method, and any variations (i.e., modified functions) of these potentials. As a result, we have implemented this polymorphic model in MD code LAMMPS, and demonstrated that our TlBr potential enables stable MD simulations under external electric fields.« less

Black Hills

Atmospheric Science Data Center

2014-05-15

... 2004. The color-coded maps (along the bottom) provide a quantitative measurement of the sunlight reflected from these surfaces, and the ... MD. The MISR data were obtained from the NASA Langley Research Center Atmospheric Science Data Center in Hampton, VA. Image ...

Complete chloroplast genome sequence of MD-2 pineapple and its comparative analysis among nine other plants from the subclass Commelinidae.

PubMed

Redwan, R M; Saidin, A; Kumar, S V

2015-08-12

Pineapple (Ananas comosus var. comosus) is known as the king of fruits for its crown and is the third most important tropical fruit after banana and citrus. The plant, which is indigenous to South America, is the most important species in the Bromeliaceae family and is largely traded for fresh fruit consumption. Here, we report the complete chloroplast sequence of the MD-2 pineapple that was sequenced using the PacBio sequencing technology. In this study, the high error rate of PacBio long sequence reads of A. comosus's total genomic DNA were improved by leveraging on the high accuracy but short Illumina reads for error-correction via the latest error correction module from Novocraft. Error corrected long PacBio reads were assembled by using a single tool to produce a contig representing the pineapple chloroplast genome. The genome of 159,636 bp in length is featured with the conserved quadripartite structure of chloroplast containing a large single copy region (LSC) with a size of 87,482 bp, a small single copy region (SSC) with a size of 18,622 bp and two inverted repeat regions (IRA and IRB) each with the size of 26,766 bp. Overall, the genome contained 117 unique coding regions and 30 were repeated in the IR region with its genes contents, structure and arrangement similar to its sister taxon, Typha latifolia. A total of 35 repeats structure were detected in both the coding and non-coding regions with a majority being tandem repeats. In addition, 205 SSRs were detected in the genome with six protein-coding genes contained more than two SSRs. Comparative chloroplast genomes from the subclass Commelinidae revealed a conservative protein coding gene albeit located in a highly divergence region. Analysis of selection pressure on protein-coding genes using Ka/Ks ratio showed significant positive selection exerted on the rps7 gene of the pineapple chloroplast with P less than 0.05. Phylogenetic analysis confirmed the recent taxonomical relation among the member of commelinids which support the monophyly relationship between Arecales and Dasypogonaceae and between Zingiberales to the Poales, which includes the A. comosus. The complete sequence of the chloroplast of pineapple provides insights to the divergence of genic chloroplast sequences from the members of the subclass Commelinidae. The complete pineapple chloroplast will serve as a reference for in-depth taxonomical studies in the Bromeliaceae family when more species under the family are sequenced in the future. The genetic sequence information will also make feasible other molecular applications of the pineapple chloroplast for plant genetic improvement.

Substructured multibody molecular dynamics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James

2006-11-01

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Basic number processing in children with specific learning disorders: Comorbidity of reading and mathematics disorders.

PubMed

Moll, Kristina; Göbel, Silke M; Snowling, Margaret J

2015-01-01

As well as being the hallmark of mathematics disorders, deficits in number processing have also been reported for individuals with reading disorders. The aim of the present study was to investigate separately the components of numerical processing affected in reading and mathematical disorders within the framework of the Triple Code Model. Children with reading disorders (RD), mathematics disorders (MD), comorbid deficits (RD + MD), and typically developing children (TD) were tested on verbal, visual-verbal, and nonverbal number tasks. As expected, children with MD were impaired across a broad range of numerical tasks. In contrast, children with RD were impaired in (visual-)verbal number tasks but showed age-appropriate performance in nonverbal number skills, suggesting their impairments were domain specific and related to their reading difficulties. The comorbid group showed an additive profile of the impairments of the two single-deficit groups. Performance in speeded verbal number tasks was related to rapid automatized naming, a measure of visual-verbal access in the RD but not in the MD group. The results indicate that deficits in number skills are due to different underlying cognitive deficits in children with RD compared to children with MD: a phonological deficit in RD and a deficit in processing numerosities in MD.

Quality of life in age-related macular degeneration: a review of the literature

PubMed Central

Mitchell, Jan; Bradley, Clare

2006-01-01

Background The Age-related Macular Degeneration Alliance International commissioned a review of the literature on quality of life (QoL) in macular degeneration (MD) with a view to increasing awareness of MD, reducing its impact and improving services for people with MD worldwide. Method A systematic review was conducted using electronic databases, conference proceedings and key journal hand search checks. The resulting 'White Paper' was posted on the AMD Alliance website and is reproduced here. Review MD is a chronic, largely untreatable eye condition which leads to loss of central vision needed for tasks such as reading, watching TV, driving, recognising faces. It is the most common cause of blindness in the Western world. Shock of diagnosis, coupled with lack of information and support are a common experience. Incidence of depression is twice that found in the community-dwelling elderly, fuelled by functional decline and loss of leisure activities. Some people feel suicidal. MD threatens independence, especially when comorbidity exacerbates functional limitations. Rehabilitation, including low vision aid (LVA) provision and training, peer support and education, can improve functional and psychological outcomes but many people do not receive services likely to benefit them. Medical treatments, suitable for only a small minority of people with MD, can improve vision but most limit progress of MD, at least for a time, rather than cure. The White Paper considers difficulties associated with inappropriate use of health status measures and misinterpretation of utility values as QoL measures: evidence suggests they have poor validity in MD. Conclusion There is considerable evidence for the major damage done to QoL by MD which is underestimated by health status and utility measures. Medical treatments are limited to a small proportion of people. However, much can be done to improve QoL by early diagnosis of MD with good communication of prognosis and continuing support. Support could include provision of LVAs, peer support, education and effective help in adjusting to MD. It is vital that appropriate measures of visual function and QoL be used in building a sound evidence base for the effectiveness of rehabilitation and treatment. PMID:17184527

Studies of particle wake potentials in plasmas

NASA Astrophysics Data System (ADS)

Ellis, Ian N.; Graziani, Frank R.; Glosli, James N.; Strozzi, David J.; Surh, Michael P.; Richards, David F.; Decyk, Viktor K.; Mori, Warren B.

2011-09-01

A detailed understanding of electron stopping and scattering in plasmas with variable values for the number of particles within a Debye sphere is still not at hand. Presently, there is some disagreement in the literature concerning the proper description of these processes. Theoretical models assume electrostatic (Coulomb force) interactions between particles and neglect magnetic effects. Developing and validating proper descriptions requires studying the processes using first-principle plasma simulations. We are using the particle-particle particle-mesh (PPPM) code ddcMD and the particle-in-cell (PIC) code BEPS to perform these simulations. As a starting point in our study, we examine the wake of a particle passing through a plasma in 3D electrostatic simulations performed with ddcMD and BEPS. In this paper, we compare the wakes observed in these simulations with each other and predictions from collisionless kinetic theory. The relevance of the work to Fast Ignition is discussed.

An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential

NASA Astrophysics Data System (ADS)

Favata, Antonino; Micheletti, Andrea; Ryu, Seunghwa; Pugno, Nicola M.

2016-10-01

An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provide evidence of the reason.

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations.

PubMed

Goret, G; Aoun, B; Pellegrini, E

2017-01-23

The MDANSE software-Molecular Dynamics Analysis of Neutron Scattering Experiments-is presented. It is an interactive application for postprocessing molecular dynamics (MD) simulations. Given the widespread use of MD simulations in material and biomolecular sciences to get a better insight for experimental techniques such as thermal neutron scattering (TNS), the development of MDANSE has focused on providing a user-friendly, interactive, graphical user interface for analyzing many trajectories in the same session and running several analyses simultaneously independently of the interface. This first version of MDANSE already proposes a broad range of analyses, and the application has been designed to facilitate the introduction of new analyses in the framework. All this makes MDANSE a valuable tool for extracting useful information from trajectories resulting from a wide range of MD codes.

Variations in Patterns of Utilization and Charges for the Care of Low Back Pain in North Carolina, 2000 to 2009: A Statewide Claims' Data Analysis.

PubMed

Hurwitz, Eric L; Li, Dongmei; Guillen, Jenni; Schneider, Michael J; Stevans, Joel M; Phillips, Reed B; Phelan, Shawn P; Lewis, Eugene A; Armstrong, Richard C; Vassilaki, Maria

2016-05-01

The purpose of the study was to compare utilization and charges generated by medical doctors (MD), doctors of chiropractic (DC) and physical therapists (PT) by patterns of care for the treatment of low back pain in North Carolina. This was an analysis of low-back-pain-related closed claim data from the North Carolina State Health Plan for Teachers and State Employees from 2000 to 2009. Data were extracted from Blue Cross Blue Shield of North Carolina for the North Carolina State Health Plan using International Classification of Diseases, 9th Revision diagnostic codes for uncomplicated low back pain (ULBP) and complicated low back pain (CLBP). Care patterns with single-provider types and no referrals incurred the least charges on average for both ULBP and CLBP. When care did not include referral providers or services, for ULBP, MD and DC care was on average $465 less than MD and PT care. For CLBP, MD and DC care averaged $965 more than MD and PT care. However, when care involved referral providers or services, MD and DC care was on average $1600 less when compared to MD and PT care for ULBP and $1885 less for CLBP. Risk-adjusted charges (available 2006-2009) for patients in the middle quintile of risk were significantly less for DC care patterns. Chiropractic care alone or DC with MD care incurred appreciably fewer charges for ULBP than MD care with or without PT care. This finding was reversed for CLBP. Adjusted charges for both ULBP and CLBP patients were significantly lower for DC patients. Copyright © 2016 National University of Health Sciences. Published by Elsevier Inc. All rights reserved.

Enhanced conformational sampling of nucleic acids by a new Hamiltonian replica exchange molecular dynamics approach.

PubMed

Curuksu, Jeremy; Zacharias, Martin

2009-03-14

Although molecular dynamics (MD) simulations have been applied frequently to study flexible molecules, the sampling of conformational states separated by barriers is limited due to currently possible simulation time scales. Replica-exchange (Rex)MD simulations that allow for exchanges between simulations performed at different temperatures (T-RexMD) can achieve improved conformational sampling. However, in the case of T-RexMD the computational demand grows rapidly with system size. A Hamiltonian RexMD method that specifically enhances coupled dihedral angle transitions has been developed. The method employs added biasing potentials as replica parameters that destabilize available dihedral substates and was applied to study coupled dihedral transitions in nucleic acid molecules. The biasing potentials can be either fixed at the beginning of the simulation or optimized during an equilibration phase. The method was extensively tested and compared to conventional MD simulations and T-RexMD simulations on an adenine dinucleotide system and on a DNA abasic site. The biasing potential RexMD method showed improved sampling of conformational substates compared to conventional MD simulations similar to T-RexMD simulations but at a fraction of the computational demand. It is well suited to study systematically the fine structure and dynamics of large nucleic acids under realistic conditions including explicit solvent and ions and can be easily extended to other types of molecules.

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations

PubMed Central

Yang, Kecheng; Różycki, Bartosz; Cui, Fengchao; Shi, Ce; Chen, Wenduo; Li, Yunqi

2016-01-01

Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE), is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD)-Monte Carlo (MC) approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS) intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD) from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation. PMID:27227775

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations.

PubMed

Yang, Kecheng; Różycki, Bartosz; Cui, Fengchao; Shi, Ce; Chen, Wenduo; Li, Yunqi

2016-01-01

Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE), is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD)-Monte Carlo (MC) approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS) intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD) from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation.

Comparative simulations of microjetting using atomistic and continuous approaches in the presence of viscosity and surface tension

NASA Astrophysics Data System (ADS)

Durand, O.; Jaouen, S.; Soulard, L.; Heuzé, O.; Colombet, L.

2017-10-01

We compare, at similar scales, the processes of microjetting and ejecta production from shocked roughened metal surfaces by using atomistic and continuous approaches. The atomistic approach is based on very large scale molecular dynamics (MD) simulations with systems containing up to 700 × 106 atoms. The continuous approach is based on Eulerian hydrodynamics simulations with adaptive mesh refinement; the simulations take into account the effects of viscosity and surface tension, and the equation of state is calculated from the MD simulations. The microjetting is generated by shock-loading above its fusion point a three-dimensional tin crystal with an initial sinusoidal free surface perturbation, the crystal being set in contact with a vacuum. Several samples with homothetic wavelengths and amplitudes of defect are simulated in order to investigate the influence of viscosity and surface tension of the metal. The simulations show that the hydrodynamic code reproduces with very good agreement the profiles, calculated from the MD simulations, of the ejected mass and velocity along the jet. Both codes also exhibit a similar fragmentation phenomenology of the metallic liquid sheets ejected, although the fragmentation seed is different. We show in particular, that it depends on the mesh size in the continuous approach.

Evaluating training of screening, brief intervention, and referral to treatment (SBIRT) for substance use: Reliability of the MD3 SBIRT Coding Scale.

PubMed

DiClemente, Carlo C; Crouch, Taylor Berens; Norwood, Amber E Q; Delahanty, Janine; Welsh, Christopher

2015-03-01

Screening, brief intervention, and referral to treatment (SBIRT) has become an empirically supported and widely implemented approach in primary and specialty care for addressing substance misuse. Accordingly, training of providers in SBIRT has increased exponentially in recent years. However, the quality and fidelity of training programs and subsequent interventions are largely unknown because of the lack of SBIRT-specific evaluation tools. The purpose of this study was to create a coding scale to assess quality and fidelity of SBIRT interactions addressing alcohol, tobacco, illicit drugs, and prescription medication misuse. The scale was developed to evaluate performance in an SBIRT residency training program. Scale development was based on training protocol and competencies with consultation from Motivational Interviewing coding experts. Trained medical residents practiced SBIRT with standardized patients during 10- to 15-min videotaped interactions. This study included 25 tapes from the Family Medicine program coded by 3 unique coder pairs with varying levels of coding experience. Interrater reliability was assessed for overall scale components and individual items via intraclass correlation coefficients. Coder pair-specific reliability was also assessed. Interrater reliability was excellent overall for the scale components (>.85) and nearly all items. Reliability was higher for more experienced coders, though still adequate for the trained coder pair. Descriptive data demonstrated a broad range of adherence and skills. Subscale correlations supported concurrent and discriminant validity. Data provide evidence that the MD3 SBIRT Coding Scale is a psychometrically reliable coding system for evaluating SBIRT interactions and can be used to evaluate implementation skills for fidelity, training, assessment, and research. Recommendations for refinement and further testing of the measure are discussed. (PsycINFO Database Record (c) 2015 APA, all rights reserved).

Coding Gains for Rank Decoding

DTIC Science & Technology

1990-02-01

PM PUB=C RERZASB DISThIDUnO UNLI M . U.S. ARMY LABORATORY COWMAND BALLISTIC RESEARCH LABORATORY ABERDEEN PROVING GROUND, MARYLAND 9o 03 is.032...Proving Ground, MD 21005-5066 ATITN: SLCBR-D Aberdeen Proving Ground, M 21005-5066 8a NAME OF FUNDING , SPONSORING 8b OFFICE SYMBOL 9 PROCUREMENT...Previouseditionsare obsolete. SECURITY CLASSIFILATION OF THIS PAGE mm m ini IIIIIIIIIIIIIII I Isn FI E Contents 1 Soft Decision Concepts 1 2 Coding Gain 2 3

Anisotropic Effects on Constitutive Model Parameters of Aluminum Alloys

DTIC Science & Technology

2012-01-01

constants are required input to computer codes (LS-DYNA, DYNA3D or SPH ) to accurately simulate fragment impact on structural components made of high...different temperatures. These model constants are required input to computer codes (LS-DYNA, DYNA3D or SPH ) to accurately simulate fragment impact on...ADDRESS(ES) Naval Surface Warfare Center,4104Evans Way Suite 102,Indian Head,MD,20640 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING

77 FR 55481 - Withdrawal of Approval of New Animal Drug Applications; Chorionic Gonadotropin; Naloxone...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-10

... Medicine (HFV-212), Food and Drug Administration, 7519 Standish Pl., Rockville, MD 20855, 240-453-6843... Dunham, Director, Center for Veterinary Medicine. [FR Doc. 2012-22195 Filed 9-7-12; 8:45 am] BILLING CODE...

21 CFR 177.2400 - Perfluorocarbon cured elastomers.

Code of Federal Regulations, 2014 CFR

2014-04-01

... as are provided: Substances Limitations Carbon black (channel process of furnace combustion process... Park, MD 20740, or available for inspection at the National Archives and Records Administration (NARA....archives.gov/federal_register/code_of_federal_regulations/ibr_locations.html. (2) Thermogravimetry...

Efficiency in nonequilibrium molecular dynamics Monte Carlo simulations

DOE PAGES

Radak, Brian K.; Roux, Benoît

2016-10-07

Hybrid algorithms combining nonequilibrium molecular dynamics and Monte Carlo (neMD/MC) offer a powerful avenue for improving the sampling efficiency of computer simulations of complex systems. These neMD/MC algorithms are also increasingly finding use in applications where conventional approaches are impractical, such as constant-pH simulations with explicit solvent. However, selecting an optimal nonequilibrium protocol for maximum efficiency often represents a non-trivial challenge. This work evaluates the efficiency of a broad class of neMD/MC algorithms and protocols within the theoretical framework of linear response theory. The approximations are validated against constant pH-MD simulations and shown to provide accurate predictions of neMD/MC performance.more » An assessment of a large set of protocols confirms (both theoretically and empirically) that a linear work protocol gives the best neMD/MC performance. Lastly, a well-defined criterion for optimizing the time parameters of the protocol is proposed and demonstrated with an adaptive algorithm that improves the performance on-the-fly with minimal cost.« less

Lessons Learned for Online Health Community Moderator Roles: A Mixed-Methods Study of Moderators Resigning From WebMD Communities

PubMed Central

Marmor, Rebecca; Jiang, Xiaoqian

2016-01-01

Background Online health community (OHC) moderators help facilitate conversations and provide information to members. However, the necessity of the moderator in helping members achieve goals by providing the support they need remains unclear, with some prior research suggesting that moderation is unnecessary or even harmful for close-knit OHCs. Similarly, members’ perceptions of moderator roles are underexplored. Starting January of 2013, WebMD moderators stopped working for WebMD communities. This event provided an opportunity for us to study the perceived role of moderators in OHCs. Objective We examine the OHC members’ perception on OHC moderators by studying their reactions toward the departure of moderators in their communities. We also analyzed the relative posting activity on OHCs before and after the departure of moderators from the communities among all members and those who discussed moderators’ departures. Methods We applied a mixed-methods approach to study the posts of all 55 moderated WebMD communities by querying the terms relating to discussions surrounding moderators’ disappearance from the WebMD community. We performed open and axial coding and affinity diagramming to thematically analyze patients’ reactions to the disappeared moderators. The number of posts and poster groups (members and moderators) were analyzed over time to understand posting patterns around moderators’ departure. Results Of 821 posts retrieved under 95 threads, a total of 166 open codes were generated. The codes were then grouped into 2 main themes with 6 total subthemes. First, patients attempted to understand why moderators had left and what could be done to fill the void left by the missing moderators. During these discussions, the posts revealed that patients believed that moderators played critical roles in the communities by making the communities vibrant and healthy, finding solutions, and giving medical information. Some patients felt personally attached with moderators, expressing they would cease their community participation. On the other hand, patients also indicated that moderators were not useful or sometimes even harmful for peer interactions. The overall communities’ posting activity, which was already in decline, showed no significant difference before and after the moderators’ departure. In fact, the overall posting activities of the communities were declining well before the moderators’ departure. These declining posting activities might be the reason why WebMD removed the moderators. Conclusion Compassionate moderators who provide medical expertise, control destructive member posts, and help answer questions can provide important support for patient engagement in OHCs. Moderators are in general received positively by community members and do not appear to interfere with peer interactions. Members are well aware of the possibility of misinformation spreading in OHCs. Further investigation into the attitudes of less vocal community members should be conducted. PMID:27608721

Preparing MD-PhD students for clinical rotations: navigating the interface between PhD and MD training.

PubMed

Goldberg, Charles; Insel, Paul A

2013-06-01

Many aspects of MD-PhD training are not optimally designed to prepare students for their future roles as translational clinician-scientists. The transition between PhD research efforts and clinical rotations is one hurdle that must be overcome. MD-PhD students have deficits in clinical skills compared with those of their MD-only colleagues at the time of this transition. Reimmersion programs (RPs) targeted to MD-PhD students have the potential to help them navigate this transition.The authors draw on their experience creating and implementing an RP that incorporates multiple types of activities (clinical exam review, objective structured clinical examination, and supervised practice in patient care settings) designed to enhance the participants' skills and readiness for clinical efforts. On the basis of this experience, they note that MD-PhD students' time away from the clinical environment negatively affects their clinical skills, causing them to feel underprepared for clinical rotations. The authors argue that participation in an RP can help students feel more comfortable speaking with and examining patients and decrease their anxiety regarding clinical encounters. The authors propose that RPs can have positive outcomes for improving the transition from PhD to clinical MD training in dual-degree programs. Identifying and addressing this and other transitions need to be considered to improve the educational experience of MD-PhD students.

Cognitive control dysfunction in emotion dysregulation and psychopathology of major depression (MD): Evidence from transcranial brain stimulation of the dorsolateral prefrontal cortex (DLPFC).

PubMed

Salehinejad, Mohammad Ali; Ghanavai, Elham; Rostami, Reza; Nejati, Vahid

2017-03-01

Previous studies showed that MD is associated with a variety of cognitive deficits and executive dysfunctions which can persist even in remitted states. However, the role of cognitive impairments in MD psychopathology and treatment is not fully understood. This article aims to discuss how executive functions central components (e.g., Working memory and attention) mediate MD psychopathology considering the role of dorsolateral prefrontal cortex (dLPFC) and present findings of a brain stimulation experiment to support this notion. The effect of transcranial direct current stimulation (tDCS) of the dLPFC on enhancing cognitive control functions was investigated. Twenty-four patients with MD (Experimental group=12, Control group=12) received 10 sessions of tDCS (2mA for 30min) over 10 consecutive days. The experimental group received active stimulation and the control group received sham stimulation. Participant's performance on cognitive functions (PAL, SRM, RVP and CRT from CANTAB) and their depression scores were assessed before and after tDCS. Results showed that brain stimulation of the dLPFC improved executive dysfunction in patients and a significant improvement on depression scores was also observed suggesting that cognitive control dysfunction may be a mediator in emotional dysregulation and psychopathology of MD. No follow-up investigation was done in this study which does not allow to infer long-term effect of tDCS. Low-focality of tDCS might have stimulated adjacent areas too. Cognitive components, namely cognitive control dysfunction, play role in MD psychopathology as they are involved in emotion dysregulation in MD. The amount of contribution of cognitive components in MD psychopathology is however, an open question. tDCS can be used as an intervention to improve cognitive dysfunction in MD. Copyright © 2017 Elsevier B.V. All rights reserved.

Comparison of outpatient and home-based exercise training programmes for COPD: A systematic review and meta-analysis.

PubMed

Wuytack, Francesca; Devane, Declan; Stovold, Elizabeth; McDonnell, Melissa; Casey, Michelle; McDonnell, Timothy J; Gillespie, Paddy; Raymakers, Adam; Lacasse, Yves; McCarthy, Bernard

2018-03-01

Chronic obstructive pulmonary disease is a common, preventable and treatable disease. Exercise training programmes (ETPs) improve symptoms, health-related quality of life (HRQoL) and exercise capacity, but the optimal setting is unknown. In this review, we compared the effects of ETPs in different settings on HRQoL and exercise capacity. We searched (5 July 2016) the Cochrane Airways Group Specialised Register, ClinicalTrials.gov and World Health Organization trials portal. We selected studies, extracted data and assessed risk of bias with two independent reviewers. We calculated mean differences (MD) with 95% CI. We assessed the quality of evidence using Grades of Recommendation, Assessment, Development and Evaluation. Ten trials (934 participants) were included. Hospital (outpatient) and home-based ETPs (seven trials) were equally effective at improving HRQoL on the Chronic Respiratory Questionnaire (CRQ) (dyspnoea: MD -0.09, 95% CI: -0.28 to 0.10; fatigue: MD -0.00, 95% CI: -0.18 to 0.17; emotional: MD 0.10, 95% CI: -0.24 to 0.45; and mastery: MD -0.02, 95% CI: -0.28 to 0.25; moderate quality) and on the St George's Respiratory Questionnaire (SGRQ) (MD -0.82, 95% CI: -7.47 to 5.83, low quality). Hospital (outpatient) and community-based ETPs (three trials) were equally effective at improving HRQoL (CRQ dyspnoea: MD 0.29, 95% CI: -0.05 to 0.62, moderate quality; fatigue: MD -0.02, 95% CI: -1.09 to 1.05, low quality; emotional: MD 0.10, 95% CI: -0.40 to 0.59, moderate quality; and mastery: MD -0.08, 95% CI: -0.45 to 0.28, moderate quality). There was no difference in exercise capacity. There was low to moderate evidence that outpatient and home-based ETPs are equally effective. See related Editorial. © 2017 Asian Pacific Society of Respirology.

A novel matrix dispersion based on phospholipid complex for improving oral bioavailability of baicalein: preparation, in vitro and in vivo evaluations.

PubMed

Zhou, Yang; Dong, Wujun; Ye, Jun; Hao, Huazhen; Zhou, Junzhuo; Wang, Renyun; Liu, Yuling

2017-11-01

Phospholipid complex is one of the most successful approaches for enhancing oral bioavailability of poorly absorbed plant constituents. But the sticky property of phospholipids results in an unsatisfactory dissolution of drugs. In this study, a matrix dispersion of baicalein based on phospholipid complex (BaPC-MD) was first prepared by a discontinuous solvent evaporation method, in which polyvinylpyrrolidone-K30 (PVP-K30) was employed for improving the dispersibility of baicalein phospholipid complex (BaPC) and increasing dissolution of baicalein. The combination ratio of baicalein and phospholipids in BaPC-MD was 99.39% and baicalein was still in a complete complex state with phospholipid in BaPC-MD. Differential scanning calorimetry (DSC), X-ray diffraction (XRD), scanning electron microscopy (SEM) and Fourier Transform Infrared (FTIR) analyzes demonstrated that baicalein was fully transformed to an amorphous state in BaPC-MD and phospholipid complex formed. The water-solubility and n-octanol solubility of baicalein in BaPC-MD significantly increased compared with those of pure baicalein. Compared with baicalein and BaPC, the cumulative dissolution of BaPC-MD at 120 min increased 2.77- and 1.23-fold, respectively. In vitro permeability study in Caco-2 cells indicated that the permeability of BaPC-MD was remarkably higher than those of baicalein and BaPC. Pharmacokinetic study showed that the average C max of BaPC-MD was significantly increased compared to baicalein and BaPC. AUC 0-14 h of BaPC-MD was 5.01- and 1.91-fold of baicalein and BaPC, respectively. The novel BaPC-MD significantly enhanced the oral bioavailability of baicalein by improving the dissolution and permeability of baicalein without destroying the complexation state of baicalein and phospholipids. The current drug delivery system provided an optimal strategy to significantly enhance oral bioavailability for poorly water-soluble drugs.

75 FR 60781 - Announcement of Funding Awards for Fiscal Year 2010 Doctoral Dissertation Research Grant Program

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-01

... Fellows of Harvard College, Mr. Robert J. Sampson, President and Fellows of Harvard College, 1350..., Ms. Alexander Chen, University of Maryland, 3112 Lee Building, College Park, MD 20742. Grant: $25,000... CODE 4210-67-P ...

Supporting the Virtual Soldier With a Physics-Based Software Architecture

DTIC Science & Technology

2005-06-01

simple approach taken here). Rather, this paper demonstrates how existing solution schemes can rapidly expand; it embraces all theoretical solution... bodyj . In (5) the superscript ’T’ accompanying a vector denotes the transposition of the vector. The constraint force and moment are defined as F C=Z1 a a...FE codes as there are meshes, and the requested MD code. This is described next. Exactly how the PM instantiated each physics process became an issue

Probability Formulas for Describing Fragment Size Distributions

DTIC Science & Technology

1981-06-01

L)RCDMD-ST 5001 EisenhowerAvenue Alexandria,VA 22333 Commander US Amy MaterielDevelopment G ReadinessCommand ATTN: DRCDL 5001EisenhowerAvenue...Sieling Natick,MA 01762 CoWander US Amy Tank Automotive DevelopmentCommand ATTN: DRDTA-UL Warren,MI 48090 1 1 1 1 1 Organization Commander US Army...ATTN: D.R. Garrison 3 A. Wilner Bethesda,MD 20084 Commander 1 NavalSurfaceWeaponsCenter ATTN: Code TEB, D. W. Colberts ~n Mr. S. Hock Code TX, Dr. W.G

IGG Subclass and Isotype Specific Immunoglobulin Responses to Lassa Fever and Venezuelan Equine Encephalomyelitis: Natural Infection and Immunization

DTIC Science & Technology

1990-09-30

EQUINE N ENCEPHALOMYELITIS: NATURAL INFECTION AND IMMUNIZATION , I PRINCIPAL INVESTIGATOR: Renata J. Engler, LTC, MC CONTRACTING ORGANIZATION: Uniformed...Services University of the Health Sciences Department of Medicine Bethesda, MD 20814-4799 REPORT DATE: September 30, 1990 ELECTEO 0CT 3 11990 TYPE OF...Uniformed Services University (If applicable) of Health Sciences I 6c. ADDRESS (City, State, and ZIP Code) 7b. ADDRESS (City, State, and ZIP Code

Microscopic calculations of dynamics and N/Z equilibration in peripheral collisions below the Fermi energy.

NASA Astrophysics Data System (ADS)

Souliotis, G. A.; Shetty, D. V.; Galanopoulos, S.; Yennello, S. J.

2008-04-01

A systematic study of heavy residues formed in peripheral collisions below the Fermi energy has been undertaken at Texas A&M aiming at obtaining information on the mechanism of nucleon exchange and the course towards N/Z equilibration [1,2]. We expect to get insight on the dynamics and the nuclear equation of state by comparing our heavy residue data to detailed calculations using microscopic models of quantum molecular dynamics (QMD) type. We are performing calculations using two codes: the CoMD code of M. Papa, A. Bonasera [3] and the CHIMERA-QMD code of J. Lukasik [4]. Both codes implement an effective interaction with a nuclear-matter compressibility of K=200 (soft EOS) with several forms of the density dependence of the nucleon-nucleon symmetry potential. CoMD imposes a constraint in the phase space occupation for each nucleon restoring the Pauli principle at each time step of the collision. CHIMERA-QMD uses a Pauli potential term to mimic the Pauli principle. Results of the calculations and comparisons with our residue data will be presented. [1] G.A. Souliotis et al., Phys. Rev. Lett. 91, 022701 (2003). [2] G.A. Souliotis et al., Phys. Lett. B 588, 35 (2004). [3] M. Papa et al., Phys. Rev. C 64, 024612 (2001). [4] J. Lukasik, Z. Majka, Acta Phys. Pol. B 24, 1959 (1993).

Variations in Patterns of Utilization and Charges for the Care of Headache in North Carolina, 2000-2009: A Statewide Claims' Data Analysis.

PubMed

Hurwitz, Eric L; Vassilaki, Maria; Li, Dongmei; Schneider, Michael J; Stevans, Joel M; Phillips, Reed B; Phelan, Shawn P; Lewis, Eugene A; Armstrong, Richard C

2016-05-01

The purpose of the study was to compare patterns of utilization and charges generated by medical doctors (MDs), doctors of chiropractic (DCs), and physical therapists (PTs) for the treatment of headache in North Carolina. Retrospective analysis of claims data from the North Carolina State Health Plan for Teachers and State Employees from 2000 to 2009. Data were extracted from Blue Cross Blue Shield of North Carolina for the North Carolina State Health Plan using International Classification of Diseases, Ninth Revision, diagnostic codes for headache. The claims were separated by individual provider type, combination of provider types, and referral patterns. The majority of patients and claims were in the MD-only or MD plus referral patterns. Chiropractic patterns represented less than 10% of patients. Care patterns with single-provider types and no referrals incurred the least charges on average for headache. When care did not include referral providers or services, MD with DC care was generally less expensive than MD care with PT. However, when combined with referral care, MD care with PT was generally less expensive. Compared with MD-only care, risk-adjusted charges (available 2006-2009) for patients in the middle risk quintile were significantly less for DC-only care. Utilization and expenditures for headache treatment increased from 2000 to 2009 across all provider groups. MD care represented the majority of total allowed charges in this study. MD care and DC care, alone or in combination, were overall the least expensive patterns of headache care. Risk-adjusted charges were significantly less for DC-only care. Copyright © 2016 National University of Health Sciences. Published by Elsevier Inc. All rights reserved.

The effect of exercise training on clinical outcomes in patients with the metabolic syndrome: a systematic review and meta-analysis.

PubMed

Ostman, C; Smart, N A; Morcos, D; Duller, A; Ridley, W; Jewiss, D

2017-08-30

Purpose: to establish if exercise training improves clinical outcomes in people with metabolic syndrome (MetS). Registered with PROSPERO international prospective register of systematic reviews ( https://www.crd.york.ac.uk/PROSPERO/Identifier:CRD42017055491 ). studies were identified through a MEDLINE search strategy (1985 to Jan 12, 2017), Cochrane controlled trials registry, CINAHL and SPORTDiscus. prospective randomized or controlled trials of exercise training in humans with metabolic syndrome, lasting 12 weeks or more. We included 16 studies with 23 intervention groups; 77,000 patient-hours of exercise training. In analyses of aerobic exercise studies versus control: body mass index was significantly reduced, mean difference (MD) -0.29 (kg m -2 ) (95% CI -0.44, -0.15, p < 0.0001); body mass was significantly reduced, MD -1.16 kg (95% CI -1.83, -0.48, p = 0.0008); waist circumference was significantly reduced MD -1.37 cm (95% CI -2.02, -0.71, p < 0.0001), peak VO 2 was significantly improved MD 3.00 mL kg -1  min -1 (95% CI 1.92, 4.08, p < 0.000001); systolic blood pressure and diastolic blood pressure were significantly reduced, MD -2.54 mmHg (95% CI -4.34, -0.75, p = 0.006), and, MD -2.27 mmHg (95% CI -3.47, -1.06, p = 0.0002) respectively; fasting blood glucose was significantly reduced MD -0.16 mmol L -1 (95% CI -0.32, -0.01, p = 0.04); triglycerides were significantly reduced MD -0.21 mmol L -1 (95% CI -0.29, -0.13, p < 0.00001); and low density lipoprotein was significantly reduced MD -0.03 mmol L -1 (95% CI -0.05, -0.00, p = 0.02). In analyses of combined exercise versus control: waist circumference, MD -3.80 cm (95% CI -5.65, -1.95, p < 0.0001); peak VO 2 MD 4.64 mL kg -1  min -1 (95% CI 2.42, 6.87, p < 0.0001); systolic blood pressure MD -3.79 mmHg (95% CI -6.18, -1.40, p = 0.002); and high density lipoprotein (HDL) MD 0.14 (95% CI 0.04, 0.25, p = 0.009) were all significantly improved. We found no significant differences between outcome measures between the two exercise interventions. Exercise training improves body composition, cardiovascular, and, metabolic outcomes in people with metabolic syndrome. For some outcome measures, isolated aerobic exercise appears optimal.

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

2015-07-14

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

Herbal medicine for adults with asthma: A systematic review.

PubMed

Shergis, Johannah L; Wu, Lei; Zhang, Anthony L; Guo, Xinfeng; Lu, Chuanjian; Xue, Charlie C

2016-08-01

Many people with asthma use herbal medicines to help reduce symptoms and improve asthma control. To update the systematic review and meta-analysis of randomised controlled trials of herbal medicine for adult asthma. Nine English and Chinese databases were searched (PubMed, Embase, CINAHL, CENTRAL, AMED, CBM, CNKI, CQVIP, Wanfang). Herbal medicines combined with routine pharmacotherapies compared with the same pharmacotherapies alone or placebo. Cochrane Risk of Bias Tool and GRADE Summary of Findings tables were used to evaluate methodological quality. Twenty-nine (29) studies involving 3,001 participants were included. Herbal interventions used multi-ingredients such as licorice root, crow-dipper, astragali, and angelica. Compared with routine pharmacotherapies alone, herbal medicines as add-on therapy improved lung function (FEV1: MD 7.81%, 95% CI 5.79, 9.83, I(2) = 63%; PEFR: MD 65.14 L/min, 95% CI 58.87, 71.41, I(2) = 21%); asthma control (MD 2.47 points, 95% CI 1.64, 3.29, I(2) = 55%); reduced salbutamol usage (MD -1.14 puffs/day, 95% CI -2.20, -0.09, I(2) = 92%); and reduced acute asthma exacerbations over one year (MD -1.20, 95% CI -1.82, -0.58, one study). Compared with placebo plus pharmacotherapies herbal medicines as add-on therapy improved lung function (FEV1: MD 15.83%, 95% CI 13.54, 18.12 and PEFR: MD 55.20 L/min, 95% CI 33.41, 76.99). Other outcomes were not reported in these placebo studies. Included studies were low to moderate quality. Adverse events were rare. Herbal medicines combined with routine pharmacotherapies improved asthma outcomes greater than pharmacotherapies alone. Included studies did not blind participants therefore more studies that address such weaknesses are warranted.

Does the addition of two exercise-focussed home visits to usual care improve outcomes for patients with balance impairments? A randomized controlled trial.

PubMed

Whitbourne, Craig; Shields, Nora; Tacey, Mark; Koh, Kenneth Wz; Lawler, Katherine; Hill, Keith D

2018-03-01

To investigate whether two additional home visits improve outcomes for rehabilitation outpatients with balance impairments compared to usual care. Randomized controlled trial. Outpatient rehabilitation. Fifty with balance impairments. Both groups received usual care including weekly group exercise over eight weeks. The intervention group received two home visits to individualize home exercises. Primary outcome measure was the Balance Outcome Measure for Elder Rehabilitation (BOOMER) score, and secondary outcomes included force platform measures using the NeuroCom Balance Master ® , assessed at baseline, after intervention and three-month follow-up. There was no between-group difference for BOOMER score. There were significant between-group differences in favour of the intervention group for limits of stability reaction time at week 9 (mean difference (MD) -0.27, 95% confidence interval (CI) -0.44 to -0.09) and week 22 (MD -0.28, 95% CI -0.45 to -0.10) and for limits of stability maximal excursion at week 9 (MD 8.66, 95% CI 1.67 to 15.65) and week 22 (MD 14.58, 95% CI 7.59 to 21.57). Significant between-group differences favoured the control group for Clinical Test of Sensory Interaction of Balance at week 9 (MD 0.40, 95% CI 0.13 to 0.66) and week 22 (MD 0.45, 95% CI 0.18 to 0.72) and step quick turn time at week 9 (MD 0.56, 95% CI 0.02 to 1.10). Two exercise-focussed home visits improved some dynamic balance outcomes in older patients with balance impairments. Some outcomes showed significant improvements with small effect sizes in favour of the control group which may be chance findings or because they completed a standard home exercise programme.

Screening probiotic candidates for a mixture of probiotics to enhance the growth performance, immunity, and disease resistance of Asian seabass, Lates calcarifer (Bloch), against Aeromonas hydrophila.

PubMed

Lin, Hsueh-Li; Shiu, Ya-Li; Chiu, Chiu-Shia; Huang, Shih-Ling; Liu, Chun-Hung

2017-01-01

Six bacteria, including, Lactobacillus casei M15, Lac. plantarum D8, Lac. pentosus BD6, Lac. fermentum LW2, Enterococcus faecium 10-10, and Bacillus subtilis E20, and one yeast, Saccharomyces cerevisiae P13 were selected as probiotics for Asian seabass, Lates calcarifer, by tracking the growth performance and disease resistance of fish against Aeromonas hydrophila in the first trial. The probiotic efficiency screening results showed that B. subtilis E20 and Lac. pentosus BD6, and S. cerevisiae P13 and Lac. fermentum LW2 respectively improved either the growth performance or disease resistance. Therefore, these four probiotics were then selected to prepare a probiotics mixture, and this was incorporated in equal proportions into diets for Asian seabass at levels of 0 (control), and 10 6 (MD6), 10 7 (MD7), 10 8 (MD8), and 10 9 (MD9) colony-forming units (cfu) (kg diet) -1 . A synergistic effect of the combined probiotics was investigated in this study, and the probiotics mixture was able to improve both the growth performance and health status of fish. After 56 days of feeding, fish fed the MD9 diet had a higher final weight and percentage of weight gain. In addition, protein contents in the dorsal muscle of fish fed the MD8 and MD9 diets were significantly higher compared to the control. For the pathogen challenge test, fish fed the MD7, MD8, and MD9 diets had significantly lower cumulative mortalities after A. hydrophila infection compared to those of fish fed the control and MD6 diets, which might have been due to increased respiratory bursts, decreased superoxide dismutase activity in leucocytes, and increased phagocytic activity. Therefore, we considered that the probiotics mixture could adequately provide probiotic efficiency for Asian seabass, and the diet containing 10 9  cfu (kg diet) -1 probiotic mixture is recommended to improve the growth and health status of Asian seabass. Copyright © 2016. Published by Elsevier Ltd.

The next-generation ESL continuum gyrokinetic edge code

NASA Astrophysics Data System (ADS)

Cohen, R.; Dorr, M.; Hittinger, J.; Rognlien, T.; Collela, P.; Martin, D.

2009-05-01

The Edge Simulation Laboratory (ESL) project is developing continuum-based approaches to kinetic simulation of edge plasmas. A new code is being developed, based on a conservative formulation and fourth-order discretization of full-f gyrokinetic equations in parallel-velocity, magnetic-moment coordinates. The code exploits mapped multiblock grids to deal with the geometric complexities of the edge region, and utilizes a new flux limiter [P. Colella and M.D. Sekora, JCP 227, 7069 (2008)] to suppress unphysical oscillations about discontinuities while maintaining high-order accuracy elsewhere. The code is just becoming operational; we will report initial tests for neoclassical orbit calculations in closed-flux surface and limiter (closed plus open flux surfaces) geometry. It is anticipated that the algorithmic refinements in the new code will address the slow numerical instability that was observed in some long simulations with the existing TEMPEST code. We will also discuss the status and plans for physics enhancements to the new code.

Are minidisc recorders adequate for the study of respiratory sounds?

PubMed

Kraman, Steve S; Wodicka, George R; Kiyokawa, Hiroshi; Pasterkamp, Hans

2002-01-01

Digital audio tape (DAT) recorders have become the de facto gold standard recording devices for lung sounds. Sound recorded on DAT is compact-disk (CD) quality with adequate sensitivity from below 20 Hz to above 20 KHz. However, DAT recorders have drawbacks. Although small, they are relatively heavy, the recording mechanism is complex and delicate, and finding one desired track out of many is inconvenient. A more recent development in portable recording devices is the minidisc (MD) recorder. These recorders are widely available, inexpensive, small and light, rugged, mechanically simple, and record digital data in tracks that may be named and accessed directly. Minidiscs hold as much recorded sound as a compact disk but in about 1/5 of the recordable area. The data compression is achieved by use of a technique known as adaptive transform acoustic coding for minidisc (ATRAC). This coding technique makes decisions about what components of the sound would not be heard by a human listener and discards the digital information that represents these sounds. Most of this compression takes place on sounds above 5.5 KHz. As the intended use of these recorders is the storage and reproduction of music, it is unknown whether ATRAC will discard or distort significant portions of typical lung sound signals. We determined the suitability of MD recorders for respiratory sound research by comparing a variety of normal and pathologic lung sounds that were digitized directly into a computer and also after recording by a DAT recorder and 2 different MD recorders (Sharp and Sony). We found that the frequency spectra and waveforms of respiratory sounds were not distorted in any important way by recording on the two MD recorders tested.

30 CFR 56.12047 - Guy wires.

Code of Federal Regulations, 2010 CFR

2010-07-01

... insulator protection of the National Electrical Safety Code, part 2, entitled “Safety Rules for the Installation and Maintenance of Electric Supply and Communication Lines” (also referred to as National Bureau... from the National Institute of Science and Technology, 100 Bureau Drive, Stop 3460, Gaithersburg, MD...

Predicting Time-to-Relapse in Breast Cancer Using Neural Networks

DTIC Science & Technology

1997-12-01

CODE 17. SECURITY CLASSIFICATION OF REPORT Unclassified 118. SECURITY CLASSIFICATION OF THIS PAGE Unclassified 19. SECURITY CLASSIFICATION OF...Lowell WE, and Davis GL. A neural network that predicts psychiatric length of stay. MD Computing 10:87-92, 1993. Ebell MH. Artificial neural netowrks

Studies of Particle Wake Potentials in Plasmas

NASA Astrophysics Data System (ADS)

Ellis, Ian; Graziani, Frank; Glosli, James; Strozzi, David; Surh, Michael; Richards, David; Decyk, Viktor; Mori, Warren

2011-10-01

Fast Ignition studies require a detailed understanding of electron scattering, stopping, and energy deposition in plasmas with variable values for the number of particles within a Debye sphere. Presently there is disagreement in the literature concerning the proper description of these processes. Developing and validating proper descriptions requires studying the processes using first-principle electrostatic simulations and possibly including magnetic fields. We are using the particle-particle particle-mesh (PPPM) code ddcMD and the particle-in-cell (PIC) code BEPS to perform these simulations. As a starting point in our study, we examine the wake of a particle passing through a plasma in 3D electrostatic simulations performed with ddcMD and with BEPS using various cell sizes. In this poster, we compare the wakes we observe in these simulations with each other and predictions from Vlasov theory. Prepared by LLNL under Contract DE-AC52-07NA27344 and by UCLA under Grant DE-FG52-09NA29552.

The draft genome of MD-2 pineapple using hybrid error correction of long reads

PubMed Central

Redwan, Raimi M.; Saidin, Akzam; Kumar, S. Vijay

2016-01-01

The introduction of the elite pineapple variety, MD-2, has caused a significant market shift in the pineapple industry. Better productivity, overall increased in fruit quality and taste, resilience to chilled storage and resistance to internal browning are among the key advantages of the MD-2 as compared with its previous predecessor, the Smooth Cayenne. Here, we present the genome sequence of the MD-2 pineapple (Ananas comosus (L.) Merr.) by using the hybrid sequencing technology from two highly reputable platforms, i.e. the PacBio long sequencing reads and the accurate Illumina short reads. Our draft genome achieved 99.6% genome coverage with 27,017 predicted protein-coding genes while 45.21% of the genome was identified as repetitive elements. Furthermore, differential expression of ripening RNASeq library of pineapple fruits revealed ethylene-related transcripts, believed to be involved in regulating the process of non-climacteric pineapple fruit ripening. The MD-2 pineapple draft genome serves as an example of how a complex heterozygous genome is amenable to whole genome sequencing by using a hybrid technology that is both economical and accurate. The genome will make genomic applications more feasible as a medium to understand complex biological processes specific to pineapple. PMID:27374615

A virtual observatory for photoionized nebulae: the Mexican Million Models database (3MdB).

NASA Astrophysics Data System (ADS)

Morisset, C.; Delgado-Inglada, G.; Flores-Fajardo, N.

2015-04-01

Photoionization models obtained with numerical codes are widely used to study the physics of the interstellar medium (planetary nebulae, HII regions, etc). Grids of models are performed to understand the effects of the different parameters used to describe the regions on the observables (mainly emission line intensities). Most of the time, only a small part of the computed results of such grids are published, and they are sometimes hard to obtain in a user-friendly format. We present here the Mexican Million Models dataBase (3MdB), an effort to resolve both of these issues in the form of a database of photoionization models, easily accessible through the MySQL protocol, and containing a lot of useful outputs from the models, such as the intensities of 178 emission lines, the ionic fractions of all the ions, etc. Some examples of the use of the 3MdB are also presented.

IGG Subclass and Isotype Specific Immunoglobulin Responses to LASSA fever and Venezuelan Equine Encephalomyelitis: Natural Infection and Immunication

DTIC Science & Technology

1989-03-01

VENEZUELAN EQUINE ENCEPHALOMYELITIS: NATURAL INFECTION AND IMMUNIZATION PRINCIPAL INVESTIGATOR: Renata J. Engler CONTRACTING ORGANIZATION: Uniformed Services...University of Health Sciences 4301 Jones Bridges Road Bethesda, MD 20814-4799 DTIC REPORT DATE: March 1, 1989 E T E MAR0 6 1990 TYPE OF REPORT...University (if applicable) of Health Sciences I 6c. ADDRESS (City, State, and ZIP Code) 7b. ADDRESS (City, State, and ZIP Code) 4301 Jones Bridges Road

Programming for 1.6 Millon cores: Early experiences with IBM's BG/Q SMP architecture

NASA Astrophysics Data System (ADS)

Glosli, James

2013-03-01

With the stall in clock cycle improvements a decade ago, the drive for computational performance has continues along a path of increasing core counts on a processor. The multi-core evolution has been expressed in both a symmetric multi processor (SMP) architecture and cpu/GPU architecture. Debates rage in the high performance computing (HPC) community which architecture best serves HPC. In this talk I will not attempt to resolve that debate but perhaps fuel it. I will discuss the experience of exploiting Sequoia, a 98304 node IBM Blue Gene/Q SMP at Lawrence Livermore National Laboratory. The advantages and challenges of leveraging the computational power BG/Q will be detailed through the discussion of two applications. The first application is a Molecular Dynamics code called ddcMD. This is a code developed over the last decade at LLNL and ported to BG/Q. The second application is a cardiac modeling code called Cardioid. This is a code that was recently designed and developed at LLNL to exploit the fine scale parallelism of BG/Q's SMP architecture. Through the lenses of these efforts I'll illustrate the need to rethink how we express and implement our computational approaches. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

21 CFR 177.2490 - Polyphenylene sulfide resins.

Code of Federal Regulations, 2014 CFR

2014-04-01

... titled “Oxygen Flask Combustion-Gravimetric Method for Determination of Sulfur in Organic Compounds... Park, MD 20740, or available for inspection at the National Archives and Records Administration (NARA....archives.gov/federal_register/code_of_federal_regulations/ibr_locations.html. (1) Sulfur content: 28.2-29.1...

77 FR 48550 - Investigations Regarding Eligibility To Apply for Worker Adjustment Assistance

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-14

...). 81840 Sykes Enterprise Langhorne, PA 08/01/12 07/31/12 (Workers). 81841 Heidtman Steel Baltimore, MD 08..., PA 08/03/12 08/02/12 (Company). [FR Doc. 2012-19915 Filed 8-13-12; 8:45 am] BILLING CODE 4510-FN-P ...

Ab initio MD simulations of Mg2SiO4 liquid at high pressures and temperatures relevant to the Earth's mantle

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2010-12-01

Computational studies implementing Density Functional Theory (DFT) methods have become very popular in the Materials Sciences in recent years. DFT codes are now used routinely to simulate properties of geomaterials—mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only 100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it would be useful to be able to compute larger systems especially for extracting transport properties and coordination statistics. Previous studies have used codes such as VASP where CPU time increases as N2, making calculations on systems of more than 100 atoms computationally very taxing. SIESTA (Soler, et al. 2002) is a an order-N (linear-scaling) DFT code that enables electronic structure and MD computations on larger systems (N 1000) by making approximations such as localized numerical orbitals. Here we test the applicability of SIESTA to simulate geosilicates in the liquid and glass state. We have used SIESTA for MD simulations of liquid Mg2SiO4 at various state points pertinent to the Earth’s mantle and congruous with those calculated in a previous DFT study using the VASP code (DeKoker, et al. 2008). The core electronic wave functions of Mg, Si, and O were approximated using pseudopotentials with a core cutoff radius of 1.38, 1.0, and 0.61 Angstroms respectively. The Ceperly-Alder parameterization of the Local Density Approximation (LDA) was used as the exchange-correlation functional. Known systematic overbinding of LDA was corrected with the addition of a pressure term, P 1.6 GPa, which is the pressure calculated by SIESTA at the experimental zero-pressure volume of forsterite under static conditions (Stixrude and Lithgow-Bertollini 2005). Results are reported here that show SIESTA calculations of T and P on densities in the range of 2.7 - 5.0 g/cc of liquid Mg2SiO4 are similar to the VASP calculations of DeKoker et al. (2008), which used the same functional. This opens the possibility of conducting fast /emph{ab initio} MD simulations of geomaterials with a hundreds of atoms.

A comprehensive combustion model for biodiesel-fueled engine simulations

NASA Astrophysics Data System (ADS)

Brakora, Jessica L.

Engine models for alternative fuels are available, but few are comprehensive, well-validated models that include accurate physical property data as well as a detailed description of the fuel chemistry. In this work, a comprehensive biodiesel combustion model was created for use in multi-dimensional engine simulations, specifically the KIVA3v R2 code. The model incorporates realistic physical properties in a vaporization model developed for multi-component fuel sprays and applies an improved mechanism for biodiesel combustion chemistry. A reduced mechanism was generated from the methyl decanoate (MD) and methyl-9-decenoate (MD9D) mechanism developed at Lawrence Livermore National Laboratory. It was combined with a multi-component mechanism to include n-heptane in the fuel chemistry. The biodiesel chemistry was represented using a combination of MD, MD9D and n-heptane, which varied for a given fuel source. The reduced mechanism, which contained 63 species, accurately predicted ignition delay times of the detailed mechanism over a range of engine-specific operating conditions. Physical property data for the five methyl ester components of biodiesel were added to the KIVA library. Spray simulations were performed to ensure that the models adequately reproduce liquid penetration observed in biodiesel spray experiments. Fuel composition impacted liquid length as expected, with saturated species vaporizing more and penetrating less. Distillation curves were created to ensure the fuel vaporization process was comparable to available data. Engine validation was performed against a low-speed, high-load, conventional combustion experiments and the model was able to predict the performance and NOx formation seen in the experiment. High-speed, low-load, low-temperature combustion conditions were also modeled, and the emissions (HC, CO, NOx) and fuel consumption were well-predicted for a sweep of injection timings. Finally, comparisons were made between the results of biodiesel composition (palm vs. soy) and fuel blends (neat vs. B20). The model effectively reproduced the trends observed in the experiments.

A System Approach to Navy Medical Education and Training. Volume 1

DTIC Science & Technology

1974-08-31

each of the four major pro - ducts complement one another, they form, in fact, a single major product, that of the technology for improved training...the course of determining the functional limits and con - tent areas peculiar to potentially delegable tasks, it is highly desirable to be able to...NISTOS CYTO CLINICAL X-RAY LAS AST LAB ASST LAB AS SI AS SL ABI ASITO LA LAB STMIL OPERATIONS PATIENT CARE OP -- PC -- GMo GMO M.D. M.D. M.D MD M

Center for the Study of Traumatic Stress 2010 Annual Report: Improving Psychological Health and Resilience Through Trauma Research, Education and Consultation

DTIC Science & Technology

2011-01-01

Health Sciences 4301 Jones Bridge Road Bethesda, MD 20814-4799 Craig H. Llewellyn , M.D. professor Department of Military and emergency Medicine F...Health Sciences,4301 Jones Bridge Road,Bethesda,MD,20814-4799 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S) AND...F. edward Hebert School of Medicine uniformed Services university 4301 Jones Bridge Road Bethesda, MD20814-4799 BG (ret) William T. Bester, RN, MSN

Variations in Patterns of Utilization and Charges for the Care of Neck Pain in North Carolina, 2000 to 2009: A Statewide Claims' Data Analysis.

PubMed

Hurwitz, Eric L; Li, Dongmei; Guillen, Jenni; Schneider, Michael J; Stevans, Joel M; Phillips, Reed B; Phelan, Shawn P; Lewis, Eugene A; Armstrong, Richard C; Vassilaki, Maria

2016-05-01

The purpose of the study was to compare utilization and charges generated by medical doctors (MD), doctors of chiropractic (DC) and physical therapists (PT) by provider patterns of care for the treatment of neck pain in North Carolina. This was an analysis of neck-pain-related closed claim data from the North Carolina State Health Plan for Teachers and State Employees (NCSHP) from 2000 to 2009. Data were extracted from Blue Cross Blue Shield of North Carolina for the NCSHP using ICD-9 diagnostic codes for uncomplicated neck pain (UNP) and complicated neck pain (CNP). Care patterns with single-provider types and no referrals incurred the least average charges for both UNP and CNP. When care did not include referral providers or services, for either UNP or CNP, MD care with PT was generally less expensive than MD care with DC care. However, when care involved referral providers or services, MD and PT care was on average more expensive than MD and DC care for either UNP or CNP. Risk-adjusted charges for patients in the middle quintile of risk (available 2006-2009) were lower for chiropractic patients with or without medical care or referral care to other providers. Chiropractic care alone or DC with MD care incurred appreciably fewer charges for UNP or CNP compared to MD care with or without PT care, when care included referral providers or services. This finding was reversed when care did not include referral providers or services. Risk-adjusted charges for UNP and CNP patients were lower for DC care patterns. Copyright © 2016 National University of Health Sciences. Published by Elsevier Inc. All rights reserved.

Long-term effects of an exercise and Mediterranean diet intervention in the vascular function of an older, healthy population.

PubMed

Klonizakis, Markos; Alkhatib, Ahmad; Middleton, Geoff

2014-09-01

Preserving endothelial function and microvascular integrity is suggested to reduce cardiovascular disease risk. It was recently shown that the age-dependent decline in endothelial and microvascular integrity may be reversed when combining exercise with Mediterranean diet (MD) in an 8-week intervention. The present study investigates whether the risk-reduction improvement in microcirculatory and cardiorespiratory functions are sustained in this age-group after a 1-year follow-up. Twenty sedentary healthy participants (age, 55±4years) from the original study underwent cardiopulmonary exercise tolerance test and were assessed for their upper- and lower-limb vascular endothelial cutaneous vascular conductance (CVC) using laser Doppler fluximetry (LDF) with endothelium-dependent [ACh (acetylcholine chloride)] and endothelium-independent [SNP (sodium nitroprusside)] vasodilation, 1year after completing the intervention. Both MD and exercise groups appeared to have an improved microvascular responses, in comparison to baseline as far as ACh is concerned. Exploring the interactions between the time point and the original group, however, revealed a stronger improvement in the MD group in comparison to the exercise group, for ACh (p=0.04, d=0.41). In the upper body, the time point and group interaction for ACh, indicated a better improvement for MD, without however statistical significance (p=0.07, d=0.24). Additionally, cardiorespiratory improvement in ventilatory threshold was maintained, 1year after (12.2±3.0 vs. 13.2±3.2ml∙kg(-1)∙min(-1), p<0.05). The original improvements from an 8-week exercise and MD intervention were still evident, particularly in the microcirculatory and cardiorespiratory assessments, 1year after the initial study. This suggests that a brief intervention combining MD with exercise in this high-risk group promises long-term health benefits. Copyright © 2014 Elsevier Inc. All rights reserved.

High-Performance, Multi-Node File Copies and Checksums for Clustered File Systems

NASA Technical Reports Server (NTRS)

Kolano, Paul Z.; Ciotti, Robert B.

2012-01-01

Modern parallel file systems achieve high performance using a variety of techniques, such as striping files across multiple disks to increase aggregate I/O bandwidth and spreading disks across multiple servers to increase aggregate interconnect bandwidth. To achieve peak performance from such systems, it is typically necessary to utilize multiple concurrent readers/writers from multiple systems to overcome various singlesystem limitations, such as number of processors and network bandwidth. The standard cp and md5sum tools of GNU coreutils found on every modern Unix/Linux system, however, utilize a single execution thread on a single CPU core of a single system, and hence cannot take full advantage of the increased performance of clustered file systems. Mcp and msum are drop-in replacements for the standard cp and md5sum programs that utilize multiple types of parallelism and other optimizations to achieve maximum copy and checksum performance on clustered file systems. Multi-threading is used to ensure that nodes are kept as busy as possible. Read/write parallelism allows individual operations of a single copy to be overlapped using asynchronous I/O. Multinode cooperation allows different nodes to take part in the same copy/checksum. Split-file processing allows multiple threads to operate concurrently on the same file. Finally, hash trees allow inherently serial checksums to be performed in parallel. Mcp and msum provide significant performance improvements over standard cp and md5sum using multiple types of parallelism and other optimizations. The total speed-ups from all improvements are significant. Mcp improves cp performance over 27x, msum improves md5sum performance almost 19x, and the combination of mcp and msum improves verified copies via cp and md5sum by almost 22x. These improvements come in the form of drop-in replacements for cp and md5sum, so are easily used and are available for download as open source software at http://mutil.sourceforge.net.

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins.

PubMed

Karp, Jerome M; Eryilmaz, Ertan; Erylimaz, Ertan; Cowburn, David

2015-01-01

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

Sensory trick phenomenon improves motor control in pianists with dystonia: prognostic value of glove-effect

PubMed Central

Paulig, Jakobine; Jabusch, Hans-Christian; Großbach, Michael; Boullet, Laurent; Altenmüller, Eckart

2014-01-01

Musician’s dystonia (MD) is a task-specific movement disorder that causes loss of voluntary motor control while playing the instrument. A subgroup of patients displays the so-called sensory trick: alteration of somatosensory input, e.g., by wearing a latex glove, may result in short-term improvement of motor control. In this study, the glove-effect in pianists with MD was quantified and its potential association with MD-severity and outcome after treatment was investigated. Thirty affected pianists were included in the study. Music instrument digital interface-based scale analysis was used for assessment of fine motor control. Therapeutic options included botulinum toxin, pedagogical retraining and anticholinergic medication (trihexyphenidyl). 19% of patients showed significant improvement of fine motor control through wearing a glove. After treatment, outcome was significantly better in patients with a significant pre-treatment sensory trick. We conclude that the sensory trick may have a prognostic value for the outcome after treatment in pianists with MD. PMID:25295014

The origin of consistent protein structure refinement from structural averaging.

PubMed

Park, Hahnbeom; DiMaio, Frank; Baker, David

2015-06-02

Recent studies have shown that explicit solvent molecular dynamics (MD) simulation followed by structural averaging can consistently improve protein structure models. We find that improvement upon averaging is not limited to explicit water MD simulation, as consistent improvements are also observed for more efficient implicit solvent MD or Monte Carlo minimization simulations. To determine the origin of these improvements, we examine the changes in model accuracy brought about by averaging at the individual residue level. We find that the improvement in model quality from averaging results from the superposition of two effects: a dampening of deviations from the correct structure in the least well modeled regions, and a reinforcement of consistent movements towards the correct structure in better modeled regions. These observations are consistent with an energy landscape model in which the magnitude of the energy gradient toward the native structure decreases with increasing distance from the native state. Copyright © 2015 Elsevier Ltd. All rights reserved.

ab initio MD simulations of geomaterials with ~1000 atoms

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2009-12-01

In the last two decades, ab initio studies of materials using Density Functional Theory (DFT) have increased exponentially in popularity. DFT codes are now used routinely to simulate properties of geomaterials--mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only ~100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it is statistically marginal for duplicating physical properties of the liquid state like transport and structure. In MD simulations in the NEV ensemble, temperature (T), and pressure (P) fluctuations scale as N-1/2; small particle number (N) systems are therefore characterized by greater statistical state point location uncertainty than large N systems. Previous studies have used codes such as VASP where CPU time increases with N2, making calculations with N much greater than 100 impractical. SIESTA (Soler, et al. 2002) is a DFT code that enables electronic structure and MD computations on larger systems (N~103) by making some approximations, such as localized numerical orbitals, that would be useful in modeling some properties of geomaterials. Here we test the applicability of SIESTA to simulate geosilicates, both hydrous and anhydrous, in the solid and liquid state. We have used SIESTA for lattice calculations of brucite, Mg(OH)2, that compare very well to experiment and calculations using CRYSTAL, another DFT code. Good agreement between more classical DFT calculations and SIESTA is needed to justify study of geosilicates using SIESTA across a range of pressures and temperatures relevant to the Earth’s interior. Thus, it is useful to adjust parameters in SIESTA in accordance with calculations from CRYSTAL as a check on feasibility. Results are reported here that suggest SIESTA may indeed be useful to model silicate liquids at very high T and P.

Ad libitum Mediterranean and Low Fat Diets both Significantly Reduce Hepatic Steatosis: a Randomized Controlled Trial.

PubMed

Properzi, Catherine; O'Sullivan, Therese A; Sherriff, Jill L; Ching, Helena L; Jeffrey, Garry P; Buckley, Rachel F; Tibballs, Jonathan; MacQuillan, Gerry C; Garas, George; Adams, Leon A

2018-05-05

Although diet induced weight loss is first-line treatment for patients with non-alcoholic fatty liver disease (NAFLD), long-term maintenance is difficult. The optimal diet for either improvement in NAFLD or associated cardio-metabolic risk factors regardless of weight loss, is unknown. We examined the effect of two ad libitum isocaloric diets [Mediterranean (MD) or Low Fat (LF)] on hepatic steatosis and cardio-metabolic risk factors. Subjects with NAFLD were randomized to a 12-week blinded dietary intervention (MD vs LF). Hepatic steatosis was determined via magnetic resonance spectroscopy (MRS). From a total of 56 subjects enrolled, 49 subjects completed the intervention and 48 were included for analysis. During the intervention, subjects on the MD had significantly higher total and monounsaturated fat but lower carbohydrate and sodium intakes compared to LF subjects (p<0.01). At week 12, hepatic steatosis had reduced significantly in both groups (p<0.01) and there was no difference in liver fat reduction between the groups (p=0.32), with mean (SD) relative reductions of 25.0% (±25.3%) in LF and 32.4% (±25.5%) in MD. Liver enzymes also improved significantly in both groups. Weight loss was minimal and not different between groups [-1.6 (±2.1)kg in LF vs -2.1 (±2.5)kg in MD, (p=0.52)]. Within-group improvements in the Framingham risk score, total cholesterol, serum triglyceride, and HbA1c were observed in the MD (all p<0.05) but not with the LF diet. Adherence was higher for the MD compared to LF (88% vs. 64%, p=0.048). Ad libitum low fat and Mediterranean diets both improve hepatic steatosis to a similar degree. This article is protected by copyright. All rights reserved. © 2018 by the American Association for the Study of Liver Diseases.

Convergent genetic modulation of the endocrine stress response involves polymorphic variations of 5-HTT, COMT and MAOA.

PubMed

Jabbi, M; Korf, J; Kema, I P; Hartman, C; van der Pompe, G; Minderaa, R B; Ormel, J; den Boer, J A

2007-05-01

Highly prevalent stress-related disorders such as major depression (MD) are characterised by a dysregulation of the neuroendocrine system. Although heritability for these disorders is high, the role of genes in the underlying pathophysiology is poorly understood. Here, we show that polymorphic variations in genes coding for serotonin transporter (5-HTT), catechol-O-methyl transferase (COMT) and monoamine oxidase A (MAOA) as well as sex differences influence the regulation of hypothalamic-pituitary-adrenal (HPA)-axis response to acute psychological and endocrine challenges. In our sample, the effects of COMT on the release of adrenocorticotrophin hormone (ACTH) depend on the presence of the low-expression MAOA variant in the same individual. By including individuals varying in their degree of susceptibility to MD, we showed evidence of interactions between 5-HTT and MD susceptibility in baseline cortisol, and between MAOA and MD susceptibility in baseline ACTH measures, indicating a role for these genotypes in stable-state endocrine regulation. Collectively, these results indicate that the simultaneous investigation of multiple monoaminergic genes in interaction with gender have to be measured to understand the endocrine regulation of stress. These findings point towards a genetic susceptibility to stress-related disorders.

Hypnosis in the Treatment of Major Depression: An Analysis of Heart Rate Variability.

PubMed

Chen, Xiuwen; Yang, Rongqian; Ge, Lulu; Luo, Jie; Lv, Ruixue

2017-01-01

Hypnosis is an adjuvant treatment of major depression (MD). Heart rate variability (HRV) can assess the autonomic nervous system, which is associated with MD, and HRV is decreased in MD patients. There is a lack of research on HRV changes before, during, and after the use of hypnosis in MD patients. A total of 21 MD patients participated in this study, and 5-minute electrocardiograms were recorded before, during, and after hypnosis. Compared with the prehypnotic condition, HRV parameters significantly (p < .01) increased in the hypnotic and posthypnotic conditions. The results suggest that hypnosis treatment should bring some functional improvement to the autonomic nervous system. HRV is potentially a useful tool that quantifies the physiological impact of hypnosis treatment in MD patients.

Website Sharing in Online Health Communities: A Descriptive Analysis.

PubMed

Nath, Chinmoy; Huh, Jina; Adupa, Abhishek Kalyan; Jonnalagadda, Siddhartha R

2016-01-13

An increasing number of people visit online health communities to seek health information. In these communities, people share experiences and information with others, often complemented with links to different websites. Understanding how people share websites can help us understand patients' needs in online health communities and improve how peer patients share health information online. Our goal was to understand (1) what kinds of websites are shared, (2) information quality of the shared websites, (3) who shares websites, (4) community differences in website-sharing behavior, and (5) the contexts in which patients share websites. We aimed to find practical applications and implications of website-sharing practices in online health communities. We used regular expressions to extract URLs from 10 WebMD online health communities. We then categorized the URLs based on their top-level domains. We counted the number of trust codes (eg, accredited agencies' formal evaluation and PubMed authors' institutions) for each website to assess information quality. We used descriptive statistics to determine website-sharing activities. To understand the context of the URL being discussed, we conducted a simple random selection of 5 threads that contained at least one post with URLs from each community. Gathering all other posts in these threads resulted in 387 posts for open coding analysis with the goal of understanding motivations and situations in which website sharing occurred. We extracted a total of 25,448 websites. The majority of the shared websites were .com (59.16%, 15,056/25,448) and WebMD internal (23.2%, 5905/25,448) websites; the least shared websites were social media websites (0.15%, 39/25,448). High-posting community members and moderators posted more websites with trust codes than low-posting community members did. The heart disease community had the highest percentage of websites containing trust codes compared to other communities. Members used websites to disseminate information, supportive evidence, resources for social support, and other ways to communicate. Online health communities can be used as important health care information resources for patients and caregivers. Our findings inform patients' health information-sharing activities. This information assists health care providers, informaticians, and online health information entrepreneurs and developers in helping patients and caregivers make informed choices.

Website Sharing in Online Health Communities: A Descriptive Analysis

PubMed Central

Nath, Chinmoy; Huh, Jina; Adupa, Abhishek Kalyan

2016-01-01

Background An increasing number of people visit online health communities to seek health information. In these communities, people share experiences and information with others, often complemented with links to different websites. Understanding how people share websites can help us understand patients’ needs in online health communities and improve how peer patients share health information online. Objective Our goal was to understand (1) what kinds of websites are shared, (2) information quality of the shared websites, (3) who shares websites, (4) community differences in website-sharing behavior, and (5) the contexts in which patients share websites. We aimed to find practical applications and implications of website-sharing practices in online health communities. Methods We used regular expressions to extract URLs from 10 WebMD online health communities. We then categorized the URLs based on their top-level domains. We counted the number of trust codes (eg, accredited agencies’ formal evaluation and PubMed authors’ institutions) for each website to assess information quality. We used descriptive statistics to determine website-sharing activities. To understand the context of the URL being discussed, we conducted a simple random selection of 5 threads that contained at least one post with URLs from each community. Gathering all other posts in these threads resulted in 387 posts for open coding analysis with the goal of understanding motivations and situations in which website sharing occurred. Results We extracted a total of 25,448 websites. The majority of the shared websites were .com (59.16%, 15,056/25,448) and WebMD internal (23.2%, 5905/25,448) websites; the least shared websites were social media websites (0.15%, 39/25,448). High-posting community members and moderators posted more websites with trust codes than low-posting community members did. The heart disease community had the highest percentage of websites containing trust codes compared to other communities. Members used websites to disseminate information, supportive evidence, resources for social support, and other ways to communicate. Conclusions Online health communities can be used as important health care information resources for patients and caregivers. Our findings inform patients’ health information–sharing activities. This information assists health care providers, informaticians, and online health information entrepreneurs and developers in helping patients and caregivers make informed choices. PMID:26764193

Lithium AA-Size Cells for Navy Mine Applications: 2. Evaluation of Commercial Cells

DTIC Science & Technology

1994-02-24

45433-6563 CENTER4301 SUITLAND ROAD A’TTN CODE N7B3 (H HOLTER) 1WASI3NGTON DC 20390 CODE N7B3 (P WRIGIIT) INAVAL ORI)NANCE CENTER ATrN DGUERRINO I...77058 HORSHAM PA 19044 ATTN MS 433 (J GOWDEY) 1 ATTN DR ROBERT B DAVIDSON NASA LANGLEY SCIENCE APPLICATIONS HAMPTON VA 23665 INTERNATIONAL CORP 1710... SCIENCES P 0 BOX 1508 BATTERY TECHNOLOGY CENTER MASON CITY IA 50401 1601 RESEARCH BLVD ROCKVILLE MD 20850 ATTN S ARGADE TECtINOCHEM CO ATTN GARCHDALE 203A

MD and BCA simulations of He and H bombardment of fuzz in bcc elements

NASA Astrophysics Data System (ADS)

Klaver, T. P. C.; Zhang, S.; Nordlund, K.

2017-08-01

We present results of MD simulations of low energy He ion bombardment of low density fuzz in bcc elements. He ions can penetrate several micrometers into sparse fuzz, which allows for a sufficient He flux through it to grow the fuzz further. He kinetic energy falls off exponentially with penetration depth. A BCA code was used to carry out the same ion bombardment on the same fuzz structures as in MD simulations, but with simpler, 10 million times faster calculations. Despite the poor theoretical basis of the BCA at low ion energies, and the use of somewhat different potentials in MD and BCA calculations, the ion penetration depths predicted by BCA are only ∼12% less than those predicted by MD. The MD-BCA differences are highly systematic and trends in the results of the two methods are very similar. We have carried out more than 200 BCA calculation runs of ion bombardment of fuzz, in which parameters in the ion bombardment process were varied. For most parameters, the results show that the ion bombardment process is quite generic. The ion species (He or H), ion mass, fuzz element (W, Ta, Mo, Fe) and fuzz element lattice parameter turned out to have a modest influence on ion penetration depths at most. An off-normal angle of incidence strongly reduces the ion penetration depth. Increasing the ion energy increases the ion penetration, but the rate by which ion energy drops off at high ion energies follows the same exponential pattern as at lower energies.

Statistical study of defects caused by primary knock-on atoms in fcc Cu and bcc W using molecular dynamics

NASA Astrophysics Data System (ADS)

Warrier, M.; Bhardwaj, U.; Hemani, H.; Schneider, R.; Mutzke, A.; Valsakumar, M. C.

2015-12-01

We report on molecular Dynamics (MD) simulations carried out in fcc Cu and bcc W using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code to study (i) the statistical variations in the number of interstitials and vacancies produced by energetic primary knock-on atoms (PKA) (0.1-5 keV) directed in random directions and (ii) the in-cascade cluster size distributions. It is seen that around 60-80 random directions have to be explored for the average number of displaced atoms to become steady in the case of fcc Cu, whereas for bcc W around 50-60 random directions need to be explored. The number of Frenkel pairs produced in the MD simulations are compared with that from the Binary Collision Approximation Monte Carlo (BCA-MC) code SDTRIM-SP and the results from the NRT model. It is seen that a proper choice of the damage energy, i.e. the energy required to create a stable interstitial, is essential for the BCA-MC results to match the MD results. On the computational front it is seen that in-situ processing saves the need to input/output (I/O) atomic position data of several tera-bytes when exploring a large number of random directions and there is no difference in run-time because the extra run-time in processing data is offset by the time saved in I/O.

A CIPK protein kinase targets sucrose transporter MdSUT2.2 at Ser254 for phosphorylation to enhance salt tolerance.

PubMed

Ma, Qi-Jun; Sun, Mei-Hong; Kang, Hui; Lu, Jing; You, Chun-Xiang; Hao, Yu-Jin

2018-05-23

Soil salinity is one of the major abiotic stressors that negatively affect crop growth and yield. Salt stress can regulate antioxidants and the accumulation of osmoprotectants. In the study, a sucrose transporter MdSUT2.2 was identified in apple. Overexpression of MdSUT2.2 gene increased salt tolerance in the transgenic apple, compared with the WT control 'Gala'. In addition, it was found that protein MdSUT2.2 was phosphorylated at Ser 254 site in response to salt. A DUAL membrane yeast hybridization system through an apple cDNA library demonstrated that a protein kinase MdCIPK13 interacted with MdSUT2.2. A series of transgenic analysis in apple calli showed that MdCIPK13 was required for the salt-induced phosphorylation of MdSUT2.2 protein and enhanced its stability and transport activity. Finally, it was found that MdCIPK13 improved salt resistance in an MdSUT2.2-dependent manner. These findings had enriched our understanding of the molecular mechanisms underlying abiotic stress. This article is protected by copyright. All rights reserved.

Exploring the Adherence to the Mediterranean Diet and Its Relationship with Individual Lifestyle: The Role of Healthy Behaviors, Pro-Environmental Behaviors, Income, and Education

PubMed Central

De Marchi, Elisa; Banterle, Alessandro

2018-01-01

The reduction of diet-related diseases and the improvement of environmental sustainability represent two of the major 21st century food policy challenges. Sustainable diets could significantly contribute to achieving both of these goals, improving consumer health and reducing the environmental impact of food production and consumption. The Mediterranean diet (MD) represents an excellent example of sustainable diet, however recent evidence indicates that such a dietary pattern is now progressively disappearing in Mediterranean countries. In such a context, this paper explores how individual lifestyle and habits are related to a high/low adherence to the MD model. The goal is to examine whether there is a relationship between individuals’ healthy and pro-environmental behaviors and their level of adherence to the MD. The analysis also explores the role of consumer income and education. The study is based on the Italian population (n = 42,000) and uses a structural equation model approach. The results outline that the MD is part of a sustainability-oriented lifestyle and stress the key role of both income and education in affecting adherence to MD. Future policy aimed at contrasting the gradual disappearance of the MD should emphasize the sustainable dimension of the MD, meanwhile reducing socio-economic disparities among different population segments. PMID:29382086

Design and implementation of encrypted and decrypted file system based on USBKey and hardware code

NASA Astrophysics Data System (ADS)

Wu, Kehe; Zhang, Yakun; Cui, Wenchao; Jiang, Ting

2017-05-01

To protect the privacy of sensitive data, an encrypted and decrypted file system based on USBKey and hardware code is designed and implemented in this paper. This system uses USBKey and hardware code to authenticate a user. We use random key to encrypt file with symmetric encryption algorithm and USBKey to encrypt random key with asymmetric encryption algorithm. At the same time, we use the MD5 algorithm to calculate the hash of file to verify its integrity. Experiment results show that large files can be encrypted and decrypted in a very short time. The system has high efficiency and ensures the security of documents.

Selection and Evaluation of a Real Time Monitoring System for the Bigeye Bomb Fill/Close Production Facility. Phase 2

DTIC Science & Technology

1989-06-01

and ZIP Code ) 10 SOURCE OF FUNDING NU MBERS I O KUI PROGRAM PRO ECCT TASKWOKUI E L E M E N T N O . N O .I 1 2 0 N O A 5 A C C E S S I O N N OlI I1 TITLE... source of by-products formation. Generating Data for Mathematical Modeling of Real Vapor Phase Reaction Systems (tremendously speeds multi -level, multi ...SMCC-RI1 6c AD RS(Ciry,. State, and ZIP Code ) SCRRI 7b. ADDRESS (City, State, and ZIP Code ) IA!hrueýýt Proving Ground, MD 21010-54213 a.NMOFFUNI.DNG

Fluid modeling on three dimensional two plasmon decay instabilities and stimulated Raman scattering using FLAME-MD

NASA Astrophysics Data System (ADS)

Yan, Rui; Cao, Shihui; Wan, Zhenhua; Hu, Guangyue; Zheng, Jian; Hao, Liang; Liu, Wenda; Ren, Chuang

2017-10-01

We push our FLAME project forward with a newly developed code FLAME-MD (Multi-Dimensional) based on the fluid model presented in Ref.. Simulations are performed to study two plasmon decay (TPD) instabilities and stimulated Raman scattering (SRS) in three dimensions (3D) with parameters relevant to ICF. 3D effects on the growth of TPD and SRS, including laser polarizations and multi beam configurations, are studied. This material is based upon work supported by National Natural Science Foundation of China (NSFC) under Grant No. 11642020, 11621202; by Science Challenge Project (No. JCKY2016212A505); and by DOE Office of Fusion Energy Sciences Grant DE-SC0014318.

National Centers for Environmental Prediction

Science.gov Websites

Modeling Mesoscale Modeling Marine Modeling and Analysis Teams Climate Data Assimilation Ensembles and Post missed NDAS cycles since 1 Apr 1995 Log of NAM model code changes Log of NAM model test runs Problems and Prediction (NCWCP) 5830 University Research Court College Park, MD 20740 Page Author: EMC Webmaster Page

21 CFR 177.2400 - Perfluorocarbon cured elastomers.

Code of Federal Regulations, 2012 CFR

2012-04-01

... (channel process of furnace combustion process) (CAS Reg. No. 1333-86-4) Not to exceed 15 parts per 100... Administration, 5100 Paint Branch Pkwy., College Park, MD 20740, or available for inspection at the National..., call 202-741-6030, or go to: http://www.archives.gov/federal_register/code_of_federal_regulations/ibr...

21 CFR 177.2400 - Perfluorocarbon cured elastomers.

Code of Federal Regulations, 2013 CFR

2013-04-01

... (channel process of furnace combustion process) (CAS Reg. No. 1333-86-4) Not to exceed 15 parts per 100... Administration, 5100 Paint Branch Pkwy., College Park, MD 20740, or available for inspection at the National..., call 202-741-6030, or go to: http://www.archives.gov/federal_register/code_of_federal_regulations/ibr...

78 FR 15021 - Office of the Director, National Institutes of Health; Notice of Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-08

... Director, NIH, Office of Science Policy, 6705 Rockledge Drive, Suite 750, Bethesda, MD 20892, (Telephone Conference Call). Contact Person: Juanita Marner, Office of Science Policy, Office of the Director, NIH... Policy. [FR Doc. 2013-05370 Filed 3-7-13; 8:45 am] BILLING CODE 4140-01-P ...

78 FR 52552 - Office of the Director, National Institutes of Health; Notice of Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-23

... Institutes of Health, Office of the Director, NIH, Office of Science Policy, 6705 Rockledge Drive, Suite 750, Bethesda, MD 20892, (Telephone Conference Call). Contact Person: Juanita Marner, Office of Science Policy... Policy. [FR Doc. 2013-20561 Filed 8-22-13; 8:45 am] BILLING CODE 4140-01-P ...

Ram Accelerator Performance Calculations Using a Modified Version of the NASA CET89 Equilibrium Chemistry Code

DTIC Science & Technology

1994-12-01

Army Research Laboratory ATTN: AMSRL-WT-PA Aberdeen Proving Ground, MD 21005-5066 9 . SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSORING...8 1.5 DISTANCE vs. TIME CALCULATION ........................................... 9 2. D ISCU SSIO N...21 Figure 9 : Comparison of calculated thrust curves ..................................... 32 v

The conservation and signatures of lincRNAs in Marek’s disease of chicken

USDA-ARS?s Scientific Manuscript database

Long intergenic non-coding RNAs (lincRNAs) associated with a number of cancers and other diseases have been identified in mammals, but they are still formidable to be comprehensively identified and characterized. Marek’s disease (MD) is a T cell lymphoma of chickens induced by Marek’s disease virus ...

The conservation and signatures of lincRNAs in Marek’s disease of chicken

USDA-ARS?s Scientific Manuscript database

Long intergenic non-coding RNAs (lincRNAs) associated with a number of cancers and other diseases have been identified in mammals, but they are still formidable to be comprehensively identified and characterized in chicken. Marek’s disease (MD) is a T cell lymphoma of chickens induced by Marek’s dis...

Multi-scale modeling to relate Be surface temperatures, concentrations and molecular sputtering yields

NASA Astrophysics Data System (ADS)

Lasa, Ane; Safi, Elnaz; Nordlund, Kai

2015-11-01

Recent experiments and Molecular Dynamics (MD) simulations show erosion rates of Be exposed to deuterium (D) plasma varying with surface temperature and the correlated D concentration. Little is understood how these three parameters relate for Be surfaces, despite being essential for reliable prediction of impurity transport and plasma facing material lifetime in current (JET) and future (ITER) devices. A multi-scale exercise is presented here to relate Be surface temperatures, concentrations and sputtering yields. Kinetic Monte Carlo (MC) code MMonCa is used to estimate equilibrium D concentrations in Be at different temperatures. Then, mixed Be-D surfaces - that correspond to the KMC profiles - are generated in MD, to calculate Be-D molecular erosion yields due to D irradiation. With this new database implemented in the 3D MC impurity transport code ERO, modeling scenarios studying wall erosion, such as RF-induced enhanced limiter erosion or main wall surface temperature scans run at JET, can be revisited with higher confidence. Work supported by U.S. DOE under Contract DE-AC05-00OR22725.

A LAMMPS implementation of volume-temperature replica exchange molecular dynamics

NASA Astrophysics Data System (ADS)

Liu, Liang-Chun; Kuo, Jer-Lai

2015-04-01

A driver module for executing volume-temperature replica exchange molecular dynamics (VTREMD) was developed for the LAMMPS package. As a patch code, the VTREMD module performs classical molecular dynamics (MD) with Monte Carlo (MC) decisions between MD runs. The goal of inserting the MC step was to increase the breadth of sampled configurational space. In this method, states receive better sampling by making temperature or density swaps with their neighboring states. As an accelerated sampling method, VTREMD is particularly useful to explore states at low temperatures, where systems are easily trapped in local potential wells. As functional examples, TIP4P/Ew and TIP4P/2005 water models were analyzed using VTREMD. The phase diagram in this study covered the deeply supercooled regime, and this test served as a suitable demonstration of the usefulness of VTREMD in overcoming the slow dynamics problem. To facilitate using the current code, attention was also paid on how to optimize the exchange efficiency by using grid allocation. VTREMD was useful for studying systems with rough energy landscapes, such as those with numerous local minima or multiple characteristic time scales.

Numerical Magnitude Representation in Children With Mathematical Difficulties With or Without Reading Difficulties.

PubMed

Tobia, Valentina; Fasola, Anna; Lupieri, Alice; Marzocchi, Gian Marco

2016-01-01

This study aimed to explore the spatial numerical association of response codes (SNARC), the flanker, and the numerical distance effects in children with mathematical difficulties. From a sample of 720 third, fourth, and fifth graders, 60 children were selected and divided into the following three groups: typically developing children (TD; n = 29), children with mathematical difficulties only (MD only; n = 21), and children with mathematical and reading difficulties (MD+RD; n = 10). Children were tested with a numerical Eriksen task that was built to assess SNARC, numerical distance, and flanker (first and second order congruency) effects. Children with MD only showed stronger SNARC and second order congruency effects than did TD children, whereas the numerical distance effects were similar across the three groups. Finally, the first order congruency effect was associated with reading difficulties. These results showed that children with mathematical difficulties with or without reading difficulties were globally more impaired when spatial incompatibilities were presented. © Hammill Institute on Disabilities 2014.

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

PubMed

Giese, Timothy J; York, Darrin M

2018-03-13

There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

Contribution of Equal-Sign Instruction beyond Word-Problem Tutoring for Third-Grade Students with Mathematics Difficulty.

PubMed

Powell, Sarah R; Fuchs, Lynn S

2010-05-01

Elementary school students often misinterpret the equal sign (=) as an operational rather than a relational symbol. Such misunderstanding is problematic because solving equations with missing numbers may be important for higher-order mathematics skills including word problems. Research indicates equal-sign instruction can alter how typically-developing students use the equal sign, but no study has examined effects for students with mathematics difficulty (MD) or how equal-sign instruction contributes to word-problem skill for students with or without MD. The present study assessed the efficacy of equal-sign instruction within word-problem tutoring. Third-grade students with MD (n = 80) were assigned to word-problem tutoring, word-problem tutoring plus equal-sign instruction (combined) tutoring, or no-tutoring control. Combined tutoring produced better improvement on equal sign tasks and open equations compared to the other 2 conditions. On certain forms of word problems, combined tutoring but not word-problem tutoring alone produced better improvement than control. When compared at posttest to 3(rd)-grade students without MD on equal sign tasks and open equations, only combined tutoring students with MD performed comparably.

Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.

PubMed

Sinko, William; de Oliveira, César Augusto F; Pierce, Levi C T; McCammon, J Andrew

2012-01-10

Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly improved by raising energy wells below a predefined energy level. Recently, our group presented an alternative aMD implementation where simulations are accelerated by lowering energy barriers of the potential energy surface. When coupled with thermodynamic integration simulations, this implementation showed very promising results. However, when applied to large systems, such as proteins, the simulation tends to be biased to high energy regions of the potential landscape. The reason for this behavior lies in the boost equation used since the highest energy barriers are dramatically more affected than the lower ones. To address this issue, in this work, we present a new boost equation that prevents oversampling of unfavorable high energy conformational states. The new boost potential provides not only better recovery of statistics throughout the simulation but also enhanced sampling of statistically relevant regions in explicit solvent MD simulations.

Comprehensive Genomic Identification and Expression Analysis of the Phosphate Transporter (PHT) Gene Family in Apple

PubMed Central

Sun, Tingting; Li, Mingjun; Shao, Yun; Yu, Lingyan; Ma, Fengwang

2017-01-01

Elemental phosphorus (Pi) is essential to plant growth and development. The family of phosphate transporters (PHTs) mediates the uptake and translocation of Pi inside the plants. Members include five sub-cellular phosphate transporters that play different roles in Pi uptake and transport. We searched the Genome Database for Rosaceae and identified five clusters of phosphate transporters in apple (Malus domestica), including 37 putative genes. The MdPHT1 family contains 14 genes while MdPHT2 has two, MdPHT3 has seven, MdPHT4 has 11, and MdPHT5 has three. Our overview of this gene family focused on structure, chromosomal distribution and localization, phylogenies, and motifs. These genes displayed differential expression patterns in various tissues. For example, expression was high for MdPHT1;12, MdPHT3;6, and MdPHT3;7 in the roots, and was also increased in response to low-phosphorus conditions. In contrast, MdPHT4;1, MdPHT4;4, and MdPHT4;10 were expressed only in the leaves while transcript levels of MdPHT1;4, MdPHT1;12, and MdPHT5;3 were highest in flowers. In general, these 37 genes were regulated significantly in either roots or leaves in response to the imposition of phosphorus and/or drought stress. The results suggest that members of the PHT family function in plant adaptations to adverse growing environments. Our study will lay a foundation for better understanding the PHT family evolution and exploring genes of interest for genetic improvement in apple. PMID:28424713

Wheelchair securement and occupant restraint system (WTORS) practices in public transit buses.

PubMed

Frost, Karen L; Bertocci, Gina; Salipur, Zdravko

2013-01-01

The purpose of this study was to characterize wheelchair tiedown and occupant restraint system (WTORS) usage in public transit buses based on observations of wheelchair and scooter (wheeled mobility device: WhMD) passenger trips. A retrospective review of on-board video surveillance recordings of WhMD trips on fixed-route, large accessible transit vehicles (LATVs) was performed. Two hundred ninety-five video recordings were collected for review and analysis during the period June 2007-February 2009. Results showed that 73.6% of WhMDs were unsecured during transit. Complete use of all four tiedowns was observed more frequently for manual wheelchairs (14.9%) and power wheelchairs (5.5%), compared to scooters (0.0%), and this difference was significant (p=0.013). Nonuse or misuse (lap belt use only) of the occupant restraint system occurred during 47.5% of WhMD trips. The most frequently observed (52.5%) use of the lap belt consisted of bus operators routing the lap belt around the WhMD seatback in an attempt to secure the WhMD. These findings support the need for development and implementation of WTORS with improved usability and/or WTORS that can be operated independently by WhMD passengers and improved WTORS training for bus operators.

Improved Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway

DTIC Science & Technology

2010-01-15

information. 2.0 DESCRIPTION Naval Submarine Medical Research Laboratory (NSMRL) is seeking information from the eyewear industry that will provide...Improved Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway by Alison America, MA Wayne G. Horn, MD...Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway 50818 Alison America, MA Wayne G. Horn, MD Naval Submarine Medical Research

Improved Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway

DTIC Science & Technology

2008-11-21

Research Laboratory (NSMRL) is seeking information from the eyewear industry that will provide prescription eyewear frames for use when wearing an EAB...Improved Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway by Alison America, MA Wayne G. Horn, MD...Submariner Eyewear for Routine Wear and Emergency Equipment Use Underway Authors: Alison America, MA Wayne G. Horn, MD Naval Submarine Medical Research

Concurrent aerobic plus resistance exercise versus aerobic exercise alone to improve health outcomes in paediatric obesity: a systematic review and meta-analysis.

PubMed

García-Hermoso, Antonio; Ramírez-Vélez, Robinson; Ramírez-Campillo, Rodrigo; Peterson, Mark D; Martínez-Vizcaíno, Vicente

2018-02-01

To determine if the combination of aerobic and resistance exercise is superior to aerobic exercise alone for the health of obese children and adolescents. Systematic review with meta-analysis. Computerised search of 3 databases (MEDLINE, EMBASE, and Cochrane Controlled Trials Registry). Studies that compared the effect of supervised concurrent exercise versus aerobic exercise interventions, with anthropometric and metabolic outcomes in paediatric obesity (6-18 years old). The mean differences (MD) of the parameters from preintervention to postintervention between groups were pooled using a random-effects model. 12 trials with 555 youths were included in the meta-analysis. Compared with aerobic exercise alone, concurrent exercise resulted in greater reductions in body mass (MD=-2.28 kg), fat mass (MD=-3.49%; and MD=-4.34 kg) and low-density lipoprotein cholesterol (MD=-10.20 mg/dL); as well as greater increases in lean body mass (MD=2.20 kg) and adiponectin level (MD=2.59 μg/mL). Differences were larger for longer term programmes (>24 weeks). Concurrent aerobic plus resistance exercise improves body composition, metabolic profiles, and inflammatory state in the obese paediatric population. CRD42016039807. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

Celastrol reverses palmitic acid (PA)-caused TLR4-MD2 activation-dependent insulin resistance via disrupting MD2-related cellular binding to PA.

PubMed

Zhang, Xue; Wang, Ying; Ge, Hui-Ya; Gu, Yi-Jun; Cao, Fan-Fan; Yang, Chun-Xin; Uzan, Georges; Peng, Bin; Zhang, Deng-Hai

2018-04-18

Elevated plasma statured fatty acids (FFAs) cause TLR4/MD2 activation-dependent inflammation and insulin tolerance, which account for the occurrence and development of obesity. It has been confirmed that statured palmitic acid (PA) (the most abundant FFA) could bind MD2 to cause cellular inflammation. The natural compound celastrol could improve obesity, which is suggested via inhibiting inflammation, yet the detailed mechanism for celastrol is still unclear. As celastrol is reported to directly target MD2, we thought disrupting the binding between FFAs and MD2 might be one of the ways for celastrol to inhibit FFAs-caused inflammation and insulin resistance. In this study, we found evidence to support our hypothesis: celastrol could reverse PA-caused TLR4/MD2 activation-dependent insulin resistance, as determined by glucose-lowering ability, cellular glucose uptake, insulin action-related proteins and TLR4/MD2/NF-κB activation. Bioinformatics and cellular experiments showed that both celastrol and PA could bind MD2, and that celastrol could expel PA from cells. Finally, celastrol could reverse high fat diet caused hyperglycemia and obesity, and liver NF-kB activations. Taking together, we proved that celastrol could reverses PA-caused TLR4-MD2 activation-dependent insulin resistance via disrupting PA binding to MD2. © 2018 Wiley Periodicals, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biyikli, Emre; To, Albert C., E-mail: albertto@pitt.edu

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with themore » associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.« less

Multiresolution molecular mechanics: Implementation and efficiency

NASA Astrophysics Data System (ADS)

Biyikli, Emre; To, Albert C.

2017-01-01

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3-8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

Proceedings of the 1985 Annual DTIC (Defense Technical Information Center) Users Conference Held in Alexandria, Virginia on 23-25 October 1985

DTIC Science & Technology

1985-10-01

Donovan Space Communications Company 1300 Quince Orchard Boulevard Gaithersburg, MD 20878 Joyce H. Deegan Rockwell International Corporation 1200 N...J. P. Norton Engineered Air Systems 1270 N. Price Road St. Louis, MO 63132 Craig L. Pelz Naval Weapons Center Information Services Branch Code

77 FR 60446 - Center for Scientific Review; Notice of Closed Meetings

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-03

...; Notice of Closed Meetings Pursuant to section 10(d) of the Federal Advisory Committee Act, as amended (5... 2178, MSC 7818, Bethesda, MD 20892, (301) 435-1016, [email protected] . Name of Committee: Center for... Committee Policy. [FR Doc. 2012-24261 Filed 10-2-12; 8:45 am] BILLING CODE 4140-01-P ...

77 FR 60446 - Center for Scientific Review; Notice of Closed Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-03

...; Notice of Closed Meeting Pursuant to section 10(d) of the Federal Advisory Committee Act, as [[Page 60447... of Health, 6701 Rockledge Drive, Room 2210, MSC 7890, Bethesda, MD 20892, 301-435-1038, [email protected] Federal Advisory Committee Policy. [FR Doc. 2012-24260 Filed 10-2-12; 8:45 am] BILLING CODE 4140-01-P ...

Advertising of medical devices: foreign experience and Ukrainian practice.

PubMed

Pashkov, Vitalii; Harkusha, Andrii; Bytiak, Oleksii

Chosen European foreign policy vector for Ukraine establishes its obligation to enforce the process of adaptation of the EU law regulations in the internal legal policy. The approximation of Ukrainian law to the European Union (EU) "acquis communautaire" is not only the instrument for deepening our economic cooperation with the European Union, but also the important measure to enhance further development of Ukraine in general. National legislation, which regulate advertising and promotion of medical devices (MD), is not an exception. Some key points on legal regulation of abovementioned sphere is a base of this study. Ukrainian legislation, European Union`s Law Acts, EU's member-states law, WHO Acts and Recommendations, European Medical Technology Industry Association (EUCOMED) Acts. Article is based on dialectical, comparative, analytic, synthetic and comprehensive research methods. In accordance with Ukrainian legislation, there is no special law that concerns advertising on MD in Ukraine, this sphere is regulated by general law that named ≪About advertisement≫, but it doesn't take into account even main characteristics of such a special object as medical devices (MD). Moreover, the law ≪About advertisement≫ contain discrepancies in terms that are used, these contradictions, in our opinion, must be eliminated by appropriate law reforms. The advertising and promotion of MD in EU is regulated by a combination of EU and national legislation of EU Member States, national advertising and promotion of MD are not harmonized with the EU MDD for now, resulting in a fragmented legal landscape that differs from one EU Member State to the other. Practice of adopting different codes and guides that regulate advertising, including advertising of MD, is widespread in EU and EU Member States and thus must be used in Ukraine with appropriate reformation of national law.

Ménière's Disease: A CHEER Database Study of Local and Regional Patient Encounter and Procedure Patterns.

PubMed

Crowson, Matthew G; Schulz, Kristine; Parham, Kourosh; Vambutas, Andrea; Witsell, David; Lee, Walter T; Shin, Jennifer J; Pynnonen, Melissa A; Nguyen-Huynh, Anh; Ryan, Sheila E; Langman, Alan

2016-07-01

(1) Integrate practice-based patient encounters using the Dartmouth Atlas Medicare database to understand practice treatments for Ménière's disease (MD). (2) Describe differences in the practice patterns between academic and community providers for MD. Practice-based research database review. CHEER (Creating Healthcare Excellence through Education and Research) network academic and community providers. MD patient data were identified with ICD-9 and CPT codes. Demographics, unique visits, and procedures per patient were tabulated. The Dartmouth Atlas of Health Care was used to reference regional health care utilization. Statistical analysis included 1-way analyses of variance, bivariate linear regression, and Student's t tests, with significance set at P < .05. A total of 2071 unique patients with MD were identified from 8 academic and 10 community otolaryngology-head and neck surgery provider centers nationally. Average age was 56.5 years; 63.9% were female; and 91.4% self-reported white ethnicity. There was an average of 3.2 visits per patient. Western providers had the highest average visits per patient. Midwest providers had the highest average procedures per patient. Community providers had more visits per site and per patient than did academic providers. Academic providers had significantly more operative procedures per site (P = .0002) when compared with community providers. Health care service areas with higher total Medicare reimbursements per enrollee did not report significantly more operative procedures being performed. This is the first practice-based clinical research database study to describe MD practice patterns. We demonstrate that academic otolaryngology-head and neck surgery providers perform significantly more operative procedures than do community providers for MD, and we validate these data with an independent Medicare spending database. © American Academy of Otolaryngology—Head and Neck Surgery Foundation 2015.

Genome-wide identification and expression analysis of MAPK and MAPKK gene family in Malus domestica.

PubMed

Zhang, Shizhong; Xu, Ruirui; Luo, Xiaocui; Jiang, Zesheng; Shu, Huairui

2013-12-01

MAPK signal transduction modules play crucial roles in regulating many biological processes in plants, which are composed of three classes of hierarchically organized protein kinases, namely MAPKKKs, MAPKKs, and MAPKs. Although genome-wide analysis of this family has been carried out in some species, little is known about MAPK and MAPKK genes in apple (Malus domestica). In this study, a total of 26 putative apple MAPK genes (MdMPKs) and 9 putative apple MAPKK genes (MdMKKs) have been identified and located within the apple genome. Phylogenetic analysis revealed that MdMAPKs and MdMAPKKs could be divided into 4 subfamilies (groups A, B, C and D), respectively. The predicted MdMAPKs and MdMAPKKs were distributed across 13 out of 17 chromosomes with different densities. In addition, analysis of exon-intron junctions and of intron phase inside the predicted coding region of each candidate gene has revealed high levels of conservation within and between phylogenetic groups. According to the microarray and expressed sequence tag (EST) analysis, the different expression patterns indicate that they may play different roles during fruit development and rootstock-scion interaction process. Moreover, MAPK and MAPKK genes were performed expression profile analyses in different tissues (root, stem, leaf, flower and fruit), and all of the selected genes were expressed in at least one of the tissues tested, indicating that the MAPKs and MAPKKs are involved in various aspects of physiological and developmental processes of apple. To our knowledge, this is the first report of a genome-wide analysis of the apple MAPK and MAPKK gene family. This study provides valuable information for understanding the classification and putative functions of the MAPK signal in apple. © 2013.

A 24-week randomised controlled trial comparing usual care and metabolic-based diet plans in obese adults.

PubMed

McDoniel, S O; Hammond, R S

2010-10-01

Usual care (UC) practice for weight management often includes providing standardised, ad libitum, low-calorie nutrition plans. However, weight loss using such plans appears comparable with metabolic-based diet (MD) plans that are closer to resting energy expenditure (REE) level. In addition, MD plans are approximately 250-750 kcal/day higher in caloric values compared with UC plans. Therefore, the purpose of this study was to compare weight loss and eating behaviour differences between UC and MD plans. Seventy-four obese (30.0-51.7 kg/m(2) ) adults (21-67 years) voluntarily participated in a 24-week randomised study. UC men and women received a fixed, ad libitum, 1600 and 1200 kcal/day nutrient plan, respectively. MD participants received an individualised treatment plan based from measured REE. Bodyweight and eating behaviours (i.e. intake, restraint and uncontrolled eating) were assessed over time. Intent-to-treat analysis indicated no significant difference in weight loss (UC: -5.7 ± 6.3% vs. MD: -5.3 ± 7.1% p = 0.67) between groups over time. There was no difference in daily energy intake (UC: 2490 ± 576 kcal/day vs. MD: 2525 ± 475 kcal/day) at 24 weeks between groups. Both groups experienced a significant improvement (p < 0.05) in eating dietary restraint and uncontrolled eating yet there was no difference between groups. From this study, UC calorie plans do not generate more weight loss or improve eating behaviours in comparison with MD calorie plans. As treatment effects are comparable, clinicians can select UC or MD plan options based on clinician and patient preference. © 2010 Blackwell Publishing Ltd.

A comparative study of Message Digest 5(MD5) and SHA256 algorithm

NASA Astrophysics Data System (ADS)

Rachmawati, D.; Tarigan, J. T.; Ginting, A. B. C.

2018-03-01

The document is a collection of written or printed data containing information. The more rapid advancement of technology, the integrity of a document should be kept. Because of the nature of an open document means the document contents can be read and modified by many parties so that the integrity of the information as a content of the document is not preserved. To maintain the integrity of the data, it needs to create a mechanism which is called a digital signature. A digital signature is a specific code which is generated from the function of producing a digital signature. One of the algorithms that used to create the digital signature is a hash function. There are many hash functions. Two of them are message digest 5 (MD5) and SHA256. Those both algorithms certainly have its advantages and disadvantages of each. The purpose of this research is to determine the algorithm which is better. The parameters which used to compare that two algorithms are the running time and complexity. The research results obtained from the complexity of the Algorithms MD5 and SHA256 is the same, i.e., ⊖ (N), but regarding the speed is obtained that MD5 is better compared to SHA256.

Genomewide identification and expression analysis of the ARF gene family in apple.

PubMed

Luo, Xiao-Cui; Sun, Mei-Hong; Xu, Rui-Rui; Shu, Huai-Rui; Wang, Jia-Wei; Zhang, Shi-Zhong

2014-12-01

Auxin response factors (ARF) are transcription factors that regulate auxin responses in plants. Although the genomewide analysis of this family has been performed in some species, little is known regarding ARF genes in apple (Malus domestica). In this study, 31 putative apple ARF genes have been identified and located within the apple genome. The phylogenetic analysis revealed that MdARFs could be divided into three subfamilies (groups I, II and III). The predicted MdARFs were distributed across 15 of 17 chromosomes with different densities. In addition, the analysis of exon-intron junctions and of the intron phase inside the predicted coding region of each candidate gene has revealed high levels of conservation within and between phylogenetic groups. Expression profile analyses of MdARF genes were performed in different tissues (root, stem, leaf, flower and fruit), and all the selected genes were expressed in at least one of the tissues that were tested, which indicated that MdARFs are involved in various aspects of physiological and developmental processes of apple. To our knowledge, this report is the first to provide a genomewide analysis of the apple ARF gene family. This study provides valuable information for understanding the classification and putative functions of the ARF signal in apple.

Daily intermittent hypoxia enhances walking after chronic spinal cord injury

PubMed Central

Hayes, Heather B.; Jayaraman, Arun; Herrmann, Megan; Mitchell, Gordon S.; Rymer, William Z.

2014-01-01

Objectives: To test the hypothesis that daily acute intermittent hypoxia (dAIH) and dAIH combined with overground walking improve walking speed and endurance in persons with chronic incomplete spinal cord injury (iSCI). Methods: Nineteen subjects completed the randomized, double-blind, placebo-controlled, crossover study. Participants received 15, 90-second hypoxic exposures (dAIH, fraction of inspired oxygen [Fio2] = 0.09) or daily normoxia (dSHAM, Fio2 = 0.21) at 60-second normoxic intervals on 5 consecutive days; dAIH was given alone or combined with 30 minutes of overground walking 1 hour later. Walking speed and endurance were quantified using 10-Meter and 6-Minute Walk Tests. The trial is registered at ClinicalTrials.gov (NCT01272349). Results: dAIH improved walking speed and endurance. Ten-Meter Walk time improved with dAIH vs dSHAM after 1 day (mean difference [MD] 3.8 seconds, 95% confidence interval [CI] 1.1–6.5 seconds, p = 0.006) and 2 weeks (MD 3.8 seconds, 95% CI 0.9–6.7 seconds, p = 0.010). Six-Minute Walk distance increased with combined dAIH + walking vs dSHAM + walking after 5 days (MD 94.4 m, 95% CI 17.5–171.3 m, p = 0.017) and 1-week follow-up (MD 97.0 m, 95% CI 20.1–173.9 m, p = 0.014). dAIH + walking increased walking distance more than dAIH after 1 day (MD 67.7 m, 95% CI 1.3–134.1 m, p = 0.046), 5 days (MD 107.0 m, 95% CI 40.6–173.4 m, p = 0.002), and 1-week follow-up (MD 136.0 m, 95% CI 65.3–206.6 m, p < 0.001). Conclusions: dAIH ± walking improved walking speed and distance in persons with chronic iSCI. The impact of dAIH is enhanced by combination with walking, demonstrating that combinatorial therapies may promote greater functional benefits in persons with iSCI. Classification of evidence: This study provides Class I evidence that transient hypoxia (through measured breathing treatments), along with overground walking training, improves walking speed and endurance after iSCI. PMID:24285617

A CPU/MIC Collaborated Parallel Framework for GROMACS on Tianhe-2 Supercomputer.

PubMed

Peng, Shaoliang; Yang, Shunyun; Su, Wenhe; Zhang, Xiaoyu; Zhang, Tenglilang; Liu, Weiguo; Zhao, Xingming

2017-06-16

Molecular Dynamics (MD) is the simulation of the dynamic behavior of atoms and molecules. As the most popular software for molecular dynamics, GROMACS cannot work on large-scale data because of limit computing resources. In this paper, we propose a CPU and Intel® Xeon Phi Many Integrated Core (MIC) collaborated parallel framework to accelerate GROMACS using the offload mode on a MIC coprocessor, with which the performance of GROMACS is improved significantly, especially with the utility of Tianhe-2 supercomputer. Furthermore, we optimize GROMACS so that it can run on both the CPU and MIC at the same time. In addition, we accelerate multi-node GROMACS so that it can be used in practice. Benchmarking on real data, our accelerated GROMACS performs very well and reduces computation time significantly. Source code: https://github.com/tianhe2/gromacs-mic.

Changes of visual-field global indices after cataract surgery in primary open-angle glaucoma patients.

PubMed

Seol, Bo Ram; Jeoung, Jin Wook; Park, Ki Ho

2016-11-01

To determine changes of visual-field (VF) global indices after cataract surgery and the factors associated with the effect of cataracts on those indices in primary open-angle glaucoma (POAG) patients. A retrospective chart review of 60 POAG patients who had undergone phacoemulsification and intraocular lens insertion was conducted. All of the patients were evaluated with standard automated perimetry (SAP; 30-2 Swedish interactive threshold algorithm; Carl Zeiss Meditec Inc.) before and after surgery. VF global indices before surgery were compared with those after surgery. The best-corrected visual acuity, intraocular pressure (IOP), number of glaucoma medications before surgery, mean total deviation (TD) values, mean pattern deviation (PD) value, and mean TD-PD value were also compared with the corresponding postoperative values. Additionally, postoperative peak IOP and mean IOP were evaluated. Univariate and multivariate logistic regression analyses were performed to identify the factors associated with the effect of cataract on global indices. Mean deviation (MD) after cataract surgery was significantly improved compared with the preoperative MD. Pattern standard deviation (PSD) and visual-field index (VFI) after surgery were similar to those before surgery. Also, mean TD and mean TD-PD were significantly improved after surgery. The posterior subcapsular cataract (PSC) type showed greater MD changes than did the non-PSC type in both the univariate and multivariate logistic regression analyses. In the univariate logistic regression analysis, the preoperative TD-PD value and type of cataract were associated with MD change. However, in the multivariate logistic regression analysis, type of cataract was the only associated factor. None of the other factors was associated with MD change. MD was significantly affected by cataracts, whereas PSD and VFI were not. Most notably, the PSC type showed better MD improvement compared with the non-PSC type after cataract surgery. Clinicians therefore should carefully analyze VF examination results for POAG patients with the PSC type.

Marginal analysis in assessing factors contributing time to physician in the Emergency Department using operations data.

PubMed

Pathan, Sameer A; Bhutta, Zain A; Moinudheen, Jibin; Jenkins, Dominic; Silva, Ashwin D; Sharma, Yogdutt; Saleh, Warda A; Khudabakhsh, Zeenat; Irfan, Furqan B; Thomas, Stephen H

2016-01-01

Background: Standard Emergency Department (ED) operations goals include minimization of the time interval (tMD) between patients' initial ED presentation and initial physician evaluation. This study assessed factors known (or suspected) to influence tMD with a two-step goal. The first step was generation of a multivariate model identifying parameters associated with prolongation of tMD at a single study center. The second step was the use of a study center-specific multivariate tMD model as a basis for predictive marginal probability analysis; the marginal model allowed for prediction of the degree of ED operations benefit that would be affected with specific ED operations improvements. Methods: The study was conducted using one month (May 2015) of data obtained from an ED administrative database (EDAD) in an urban academic tertiary ED with an annual census of approximately 500,000; during the study month, the ED saw 39,593 cases. The EDAD data were used to generate a multivariate linear regression model assessing the various demographic and operational covariates' effects on the dependent variable tMD. Predictive marginal probability analysis was used to calculate the relative contributions of key covariates as well as demonstrate the likely tMD impact on modifying those covariates with operational improvements. Analyses were conducted with Stata 14MP, with significance defined at p  < 0.05 and confidence intervals (CIs) reported at the 95% level. Results: In an acceptable linear regression model that accounted for just over half of the overall variance in tMD (adjusted r 2 0.51), important contributors to tMD included shift census ( p  = 0.008), shift time of day ( p  = 0.002), and physician coverage n ( p  = 0.004). These strong associations remained even after adjusting for each other and other covariates. Marginal predictive probability analysis was used to predict the overall tMD impact (improvement from 50 to 43 minutes, p  < 0.001) of consistent staffing with 22 physicians. Conclusions: The analysis identified expected variables contributing to tMD with regression demonstrating significance and effect magnitude of alterations in covariates including patient census, shift time of day, and number of physicians. Marginal analysis provided operationally useful demonstration of the need to adjust physician coverage numbers, prompting changes at the study ED. The methods used in this analysis may prove useful in other EDs wishing to analyze operations information with the goal of predicting which interventions may have the most benefit.

Contribution of Equal-Sign Instruction beyond Word-Problem Tutoring for Third-Grade Students with Mathematics Difficulty

PubMed Central

Powell, Sarah R.; Fuchs, Lynn S.

2010-01-01

Elementary school students often misinterpret the equal sign (=) as an operational rather than a relational symbol. Such misunderstanding is problematic because solving equations with missing numbers may be important for higher-order mathematics skills including word problems. Research indicates equal-sign instruction can alter how typically-developing students use the equal sign, but no study has examined effects for students with mathematics difficulty (MD) or how equal-sign instruction contributes to word-problem skill for students with or without MD. The present study assessed the efficacy of equal-sign instruction within word-problem tutoring. Third-grade students with MD (n = 80) were assigned to word-problem tutoring, word-problem tutoring plus equal-sign instruction (combined) tutoring, or no-tutoring control. Combined tutoring produced better improvement on equal sign tasks and open equations compared to the other 2 conditions. On certain forms of word problems, combined tutoring but not word-problem tutoring alone produced better improvement than control. When compared at posttest to 3rd-grade students without MD on equal sign tasks and open equations, only combined tutoring students with MD performed comparably. PMID:20640240

Wheelchair tiedown and occupant restraint practices in paratransit vehicles.

PubMed

Frost, Karen; Bertocci, Gina; Smalley, Craig

2018-01-01

The purpose of this study was to characterize wheelchair tiedown and occupant restraint system (WTORS) usage in paratransit vehicles based on observations of wheelchair and scooter (wheeled mobility devices, collectively, "WhMD") passenger trips. A retrospective review of on-board video monitoring recordings of WhMD trips was conducted. Four hundred seventy-five video recordings were collected for review and analysis. The use of all four tiedowns to secure the WhMD was observed more frequently for power WhMDs (82%) and manual WhMDs (80%) compared to scooters (39%), and this difference was significant (p< 0.01). Nonuse or misuse of the occupant restraint system occurred during 88% of WhMD trips, and was most frequently due to vehicle operator neglect in applying the shoulder belt. Despite the absence of incidents or injuries in this study, misuse and nonuse of WTORS potentially place WhMD seated passengers at higher risk of injury during transit. These findings support the need for improved vehicle operator training and passenger education on the proper use of WTORS and development of WTORS with improved usability and/or alternative technologies that can be automated or used independently.

Metadynamics for training neural network model chemistries: A competitive assessment

NASA Astrophysics Data System (ADS)

Herr, John E.; Yao, Kun; McIntyre, Ryker; Toth, David W.; Parkhill, John

2018-06-01

Neural network model chemistries (NNMCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail, especially long-range forces. At short range, however, these models are data driven and data limited. Little is systematically known about how data should be sampled, and "test data" chosen randomly from some sampling techniques can provide poor information about generality. If the sampling method is narrow, "test error" can appear encouragingly tiny while the model fails catastrophically elsewhere. In this manuscript, we competitively evaluate two common sampling methods: molecular dynamics (MD), normal-mode sampling, and one uncommon alternative, Metadynamics (MetaMD), for preparing training geometries. We show that MD is an inefficient sampling method in the sense that additional samples do not improve generality. We also show that MetaMD is easily implemented in any NNMC software package with cost that scales linearly with the number of atoms in a sample molecule. MetaMD is a black-box way to ensure samples always reach out to new regions of chemical space, while remaining relevant to chemistry near kbT. It is a cheap tool to address the issue of generalization.

Accelerated molecular dynamics simulations of protein folding.

PubMed

Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew

2015-07-30

Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies. © 2015 Wiley Periodicals, Inc.

Management of mal de debarquement syndrome as vestibular migraines.

PubMed

Ghavami, Yaser; Haidar, Yarah M; Ziai, Kasra N; Moshtaghi, Omid; Bhatt, Jay; Lin, Harrison W; Djalilian, Hamid R

2017-07-01

Mal de debarquement syndrome (MdDS) is a balance disorder that typically starts after an extended exposure to passive motion, such as a boat or plane ride. Management is typically supportive (e.g. physical therapy), and symptoms that persist beyond 6 months have been described as unlikely to remit. This study was conducted to evaluate the response of patients with MdDS to management with migraine prophylaxis, including lifestyle changes and medical therapy. Prospective review. Ambulatory setting at a tertiary care medical center. Clinical history, detailed questionnaires, and audiograms were used to diagnose patients with MdDS. Those patients with the diagnosis of the MdDS were placed on our institutional vestibular migraine management protocol. Treatment response was assessed with a quality-of-life (QOL) survey and visual analog scale. Fifteen patients were diagnosed with MdDS, with a predominance of females (73%) and a mean age of 50 ± 13 years. Eleven patients (73%) responded well to management with a vestibular migraine protocol, which included lifestyle changes, as well as pharmacotherapy with verapamil, nortriptyline, topiramate, or a combination thereof. In comparison, a retrospective control group of 17 patients demonstrated a lower rate of improvement when treated with vestibular rehabilitation and physical therapy. Management of MdDS as vestibular migraine can improve patients' symptoms and increase the QOL. Nearly all the patients suffering from MdDS had a personal or family history of migraine headaches or had signs or symptoms suggestive of atypical migraine. 4 Laryngoscope, 127:1670-1675, 2017. © 2016 The American Laryngological, Rhinological and Otological Society, Inc.

Quantitative Assessment of Molecular Dynamics Sampling for Flexible Systems.

PubMed

Nemec, Mike; Hoffmann, Daniel

2017-02-14

Molecular dynamics (MD) simulation is a natural method for the study of flexible molecules but at the same time is limited by the large size of the conformational space of these molecules. We ask by how much the MD sampling quality for flexible molecules can be improved by two means: the use of diverse sets of trajectories starting from different initial conformations to detect deviations between samples and sampling with enhanced methods such as accelerated MD (aMD) or scaled MD (sMD) that distort the energy landscape in controlled ways. To this end, we test the effects of these approaches on MD simulations of two flexible biomolecules in aqueous solution, Met-Enkephalin (5 amino acids) and HIV-1 gp120 V3 (a cycle of 35 amino acids). We assess the convergence of the sampling quantitatively with known, extensive measures of cluster number N c and cluster distribution entropy S c and with two new quantities, conformational overlap O conf and density overlap O dens , both conveniently ranging from 0 to 1. These new overlap measures quantify self-consistency of sampling in multitrajectory MD experiments, a necessary condition for converged sampling. A comprehensive assessment of sampling quality of MD experiments identifies the combination of diverse trajectory sets and aMD as the most efficient approach among those tested. However, analysis of O dens between conventional and aMD trajectories also reveals that we have not completely corrected aMD sampling for the distorted energy landscape. Moreover, for V3, the courses of N c and O dens indicate that much higher resources than those generally invested today will probably be needed to achieve convergence. The comparative analysis also shows that conventional MD simulations with insufficient sampling can be easily misinterpreted as being converged.

Proteomics and SSH Analyses of ALA-Promoted Fruit Coloration and Evidence for the Involvement of a MADS-Box Gene, MdMADS1

PubMed Central

Feng, Xinxin; An, Yuyan; Zheng, Jie; Sun, Miao; Wang, Liangju

2016-01-01

Skin color is a key quality attribute of fruits and how to improve fruit coloration has long been a major concern. 5-Aminolevulinic acid (ALA), a natural plant growth regulator, can significantly increase anthocyanin accumulation in fruit skin and therefore effectively improve coloration of many fruits, including apple. However, the molecular mechanism how ALA stimulates anthocyanin accumulation in fruit skin remains unknown. Here, we investigated the impact of ALA on apple skin at the protein and mRNA levels. A total of 85 differentially expressed proteins in apple skins between ALA and water treatment (control) were identified by complementary gel-based and gel-free separation techniques. Most of these differentially expressed proteins were up-regulated by ALA. Function analysis suggested that 87.06% of the ALA-responsive proteins were associated with fruit ripening. To further screen ALA-responsive regulators, we constructed a subtracted cDNA library (tester: ALA treatment; driver: control) and obtained 104 differentially expressed unigenes, of which 38 unigenes were indicators for the fruit ripening-related genes. The differentially changed proteins and transcripts did not correspond well at an individual level, but showed similar regulated direction in function at the pathway level. Among the identified fruit ripening-related genes, the expression of MdMADS1, a developmental transcription regulator of fruit ripening, was positively correlated with expression of anthocyanin biosynthetic genes (MdCHS, MdDFR, MdLDOX, and MdUFGT) in apple skin under ALA treatment. Moreover, overexpression of MdMADS1 enhanced anthocyanin content in transformed apple calli, which was further enhanced by ALA. The anthocyanin content in MdMADS1-silenced calli was less than that in the control with ALA treatment, but higher than that without ALA treatment. These results indicated that MdMADS1 is involved in ALA-induced anthocyanin accumulation. In addition, anthocyanin-related verification in apple calli suggested that the regulation of MdMADS1 on anthocyanin biosynthesis was partially independent of fruit ripening process. Taken together, our findings provide insight into the mechanism how ALA regulates anthocyanin accumulation and add new information on transcriptase regulators of fruit coloration. PMID:27872628

Multi-scale modeling of irradiation effects in spallation neutron source materials

NASA Astrophysics Data System (ADS)

Yoshiie, T.; Ito, T.; Iwase, H.; Kaneko, Y.; Kawai, M.; Kishida, I.; Kunieda, S.; Sato, K.; Shimakawa, S.; Shimizu, F.; Hashimoto, S.; Hashimoto, N.; Fukahori, T.; Watanabe, Y.; Xu, Q.; Ishino, S.

2011-07-01

Changes in mechanical property of Ni under irradiation by 3 GeV protons were estimated by multi-scale modeling. The code consisted of four parts. The first part was based on the Particle and Heavy-Ion Transport code System (PHITS) code for nuclear reactions, and modeled the interactions between high energy protons and nuclei in the target. The second part covered atomic collisions by particles without nuclear reactions. Because the energy of the particles was high, subcascade analysis was employed. The direct formation of clusters and the number of mobile defects were estimated using molecular dynamics (MD) and kinetic Monte-Carlo (kMC) methods in each subcascade. The third part considered damage structural evolutions estimated by reaction kinetic analysis. The fourth part involved the estimation of mechanical property change using three-dimensional discrete dislocation dynamics (DDD). Using the above four part code, stress-strain curves for high energy proton irradiated Ni were obtained.

Molecular Dynamics Analysis of Lysozyme Protein in Ethanol- Water Mixed Solvent

DTIC Science & Technology

2012-01-01

molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different concentrations of water-ethanol mixtures as...understood. This work focuses on detailed molecular dynamics simulations of solvent effect on lysozyme protein, using water, ethanol, and different...using GROMACS molecular dynamics simulation (MD) code. Compared to water environment, the lysozyme structure showed remarkable changes in water

Density Functional O(N) Calculations

NASA Astrophysics Data System (ADS)

Ordejón, Pablo

1998-03-01

We have developed a scheme for performing Density Functional Theory calculations with O(N) scaling.(P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B, 53), 10441 (1996) The method uses arbitrarily flexible and complete Atomic Orbitals (AO) basis sets. This gives a wide range of choice, from extremely fast calculations with minimal basis sets, to greatly accurate calculations with complete sets. The size-efficiency of AO bases, together with the O(N) scaling of the algorithm, allow the application of the method to systems with many hundreds of atoms, in single processor workstations. I will present the SIESTA code,(D. Sanchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quantum Chem., 65), 453 (1997) in which the method is implemented, with several LDA, LSD and GGA functionals available, and using norm-conserving, non-local pseudopotentials (in the Kleinman-Bylander form) to eliminate the core electrons. The calculation of static properties such as energies, forces, pressure, stress and magnetic moments, as well as molecular dynamics (MD) simulations capabilities (including variable cell shape, constant temperature and constant pressure MD) are fully implemented. I will also show examples of the accuracy of the method, and applications to large-scale materials and biomolecular systems.

Keynote Address: When Breath Becomes Air-As Physician Becomes Patient.

PubMed

Kalanithi, Lucy; Wakelee, Heather; Carlson, Robert W

2017-05-01

As part of the NCCN 22nd Annual Conference: Improving the Quality, Effectiveness, and Efficiency of Cancer Care, Lucy Kalanithi, MD, wife of now-deceased best-selling author Paul Kalanithi ( When Breath Becomes Air ), and Heather Wakelee, MD, Paul's oncologist, discussed-for the first time together in a public forum-Paul's experience of going from a neurosurgery resident to a patient with cancer with a terminal diagnosis. Robert Carlson, MD, moderated the discussion. Copyright © 2017 by the National Comprehensive Cancer Network.

Evidence for regulation of columnar habit in apple by a putative 2OG-Fe(II) oxygenase.

PubMed

Wolters, Pieter J; Schouten, Henk J; Velasco, Riccardo; Si-Ammour, Azeddine; Baldi, Paolo

2013-12-01

Understanding the genetic mechanisms controlling columnar-type growth in the apple mutant 'Wijcik' will provide insights on how tree architecture and growth are regulated in fruit trees. In apple, columnar-type growth is controlled by a single major gene at the Columnar (Co) locus. By comparing the genomic sequence of the Co region of 'Wijcik' with its wild-type 'McIntosh', a novel non-coding DNA element of 1956 bp specific to Pyreae was found to be inserted in an intergenic region of 'Wijcik'. Expression analysis of selected genes located in the vicinity of the insertion revealed the upregulation of the MdCo31 gene encoding a putative 2OG-Fe(II) oxygenase in axillary buds of 'Wijcik'. Constitutive expression of MdCo31 in Arabidopsis thaliana resulted in compact plants with shortened floral internodes, a phenotype reminiscent of the one observed in columnar apple trees. We conclude that MdCo31 is a strong candidate gene for the control of columnar growth in 'Wijcik'. No claim to original European Union works. New Phytologist © 2013 New Phytologist Trust.

Probiotics, prebiotics infant formula use in preterm or low birth weight infants: a systematic review

PubMed Central

2012-01-01

Background Previous reviews (2005 to 2009) on preterm infants given probiotics or prebiotics with breast milk or mixed feeds focused on prevention of Necrotizing Enterocolitis, sepsis and diarrhea. This review assessed if probiotics, prebiotics led to improved growth and clinical outcomes in formula fed preterm infants. Methods Cochrane methodology was followed using randomized controlled trials (RCTs) which compared preterm formula containing probiotic(s) or prebiotic(s) to conventional preterm formula in preterm infants. The mean difference (MD) and corresponding 95% confidence intervals (CI) were reported for continuous outcomes, risk ratio (RR) and corresponding 95% CI for dichotomous outcomes. Heterogeneity was assessed by visual inspection of forest plots and a chi2 test. An I2 test assessed inconsistencies across studies. I2> 50% represented substantial heterogeneity. Results Four probiotics studies (N=212), 4 prebiotics studies (N=126) were included. Probiotics: There were no significant differences in weight gain (MD 1.96, 95% CI: -2.64 to 6.56, 2 studies, n=34) or in maximal enteral feed (MD 35.20, 95% CI: -7.61 to 78.02, 2 studies, n=34), number of stools per day increased significantly in probiotic group (MD 1.60, 95% CI: 1.20 to 2.00, 1 study, n=20). Prebiotics: Galacto-oligosaccharide / Fructo-oligosaccharide (GOS/FOS) yielded no significant difference in weight gain (MD 0.04, 95% CI: -2.65 to 2.73, 2 studies, n=50), GOS/FOS yielded no significant differences in length gain (MD 0.01, 95% CI: -0.03 to 0.04, 2 studies, n=50). There were no significant differences in head growth (MD −0.01, 95% CI: -0.02 to 0.00, 2 studies, n=76) or age at full enteral feed (MD −0.79, 95% CI: -2.20 to 0.61, 2 studies, n=86). Stool frequency increased significantly in prebiotic group (MD 0.80, 95% CI: 0.48 to 1.1, 2 studies, n=86). GOS/FOS and FOS yielded higher bifidobacteria counts in prebiotics group (MD 2.10, 95% CI: 0.96 to 3.24, n=27) and (MD 0.48, 95% CI: 0.28 to 0.68, n=56). Conclusions There is not enough evidence to state that supplementation with probiotics or prebiotics results in improved growth and clinical outcomes in exclusively formula fed preterm infants. PMID:22928998

Center of excellence for mobile sensor data-to-knowledge (MD2K).

PubMed

Kumar, Santosh; Abowd, Gregory D; Abraham, William T; al'Absi, Mustafa; Beck, J Gayle; Chau, Duen Horng; Condie, Tyson; Conroy, David E; Ertin, Emre; Estrin, Deborah; Ganesan, Deepak; Lam, Cho; Marlin, Benjamin; Marsh, Clay B; Murphy, Susan A; Nahum-Shani, Inbal; Patrick, Kevin; Rehg, James M; Sharmin, Moushumi; Shetty, Vivek; Sim, Ida; Spring, Bonnie; Srivastava, Mani; Wetter, David W

2015-11-01

Mobile sensor data-to-knowledge (MD2K) was chosen as one of 11 Big Data Centers of Excellence by the National Institutes of Health, as part of its Big Data-to-Knowledge initiative. MD2K is developing innovative tools to streamline the collection, integration, management, visualization, analysis, and interpretation of health data generated by mobile and wearable sensors. The goal of the big data solutions being developed by MD2K is to reliably quantify physical, biological, behavioral, social, and environmental factors that contribute to health and disease risk. The research conducted by MD2K is targeted at improving health through early detection of adverse health events and by facilitating prevention. MD2K will make its tools, software, and training materials widely available and will also organize workshops and seminars to encourage their use by researchers and clinicians. © The Author 2015. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Abnormal nuclear envelope in the cerebellar Purkinje cells and impaired motor learning in DYT11 myoclonus-dystonia mouse models

PubMed Central

Yokoi, Fumiaki; Dang, Mai T.; Yang, Guang; Li, JinDong; Doroodchi, Atbin; Zhou, Tong; Li, Yuqing

2011-01-01

Myoclonus-dystonia (M-D) is a movement disorder characterized by myoclonic jerks with dystonia. DYT11 M-D is caused by mutations in SGCE which codes for ε-sarcoglycan. SGCE is maternally imprinted and paternally expressed. Abnormal nuclear envelope has been reported in mouse models of DYT1 generalized torsion dystonia. However, it is not known whether similar alterations occur in DYT11 M-D. We developed a mouse model of DYT11 M-D using paternally-inherited Sgce heterozygous knockout (Sgce KO) mice and reported that they had myoclonus and motor coordination and learning deficits in the beam-walking test. However, the specific brain regions that contribute to these phenotypes have not been identified. Since ε-sarcoglycan is highly expressed in the cerebellar Purkinje cells, here we examined the nuclear envelope in these cells using a transmission electron microscope and found that they are abnormal in Sgce KO mice. Our results put DYT11 M-D in a growing family of nuclear envelopathies. To analyze the effect of loss of ε-sarcoglycan function in the cerebellar Purkinje cells, we produced paternally-inherited cerebellar Purkinje cell-specific Sgce conditional knockout (Sgce pKO) mice. Sgce pKO mice showed motor learning deficits, while they did not show abnormal nuclear envelope in the cerebellar Purkinje cells, robust motor deficits, or myoclonus. The results suggest that ε-sarcoglycan in the cerebellar Purkinje cells contributes to the motor learning, while loss of ε-sarcoglycan in other brain regions may contribute to nuclear envelope abnormality, myoclonus and motor coordination deficits. PMID:22040906

Evaluation of self-reported work ability and usefulness of interventions among sick-listed patients.

PubMed

Wåhlin, Charlotte; Ekberg, Kerstin; Persson, Jan; Bernfort, Lars; Öberg, Birgitta

2013-03-01

To describe the types of intervention offered, to investigate the relationship between the type of intervention given, patient-reported usefulness of interventions and the effect on self-reported work ability in a cohort of sick-listed patients with musculoskeletal disorders (MSD) or mental disorders (MD). A prospective cohort study was performed including 810 newly sick-listed patients (MSD 62 % and MD 38 %). The baseline questionnaire included sociodemographic characteristics and measures of work ability. The 3-month follow-up questionnaire included measures of work ability, type of intervention received, and judgment of usefulness. Twenty-five percent received medical intervention modalities (MI) only, 45 % received a combination of medical and rehabilitative intervention modalities (CRI) and 31 % received work-related interventions combined with medical or rehabilitative intervention modalities (WI). Behavioural treatments were more common for patients with MD compared with MSD and exercise therapy were more common for patients with MSD. The most prevalent workplace interventions were adjustment of work tasks or the work environment. Among patients with MD, WI was found to be useful and improved work ability significantly more compared with only MI or CRI. For patients with MSD, no significant differences in improved work ability were found between interventions. Patients with MD who received a combination of work-related and clinical interventions reported best usefulness and best improvement in work ability. There was no difference in improvements in work ability between rehabilitation methods in the MSD group. There seems to be a gap between scientific evidence and praxis behaviour in the rehabilitation process. Unimodal rehabilitation was widely applied in the early rehabilitation process, a multimodal treatment approach was rare and only one-third received work-related interventions. It remains a challenge to understand who needs what type of intervention.

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems.

PubMed

Kański, Michał; Maciążek, Dawid; Postawa, Zbigniew; Ashraf, Chowdhury M; van Duin, Adri C T; Garrison, Barbara J

2018-01-18

Molecular dynamics (MD) simulations continue to make important contributions to understanding chemical and physical processes. Concomitant with the growth of MD simulations is the need to have interaction potentials that both represent the chemistry of the system and are computationally efficient. We propose a modification to the ReaxFF potential for carbon and hydrogen that eliminates the time-consuming charge equilibration, eliminates the acknowledged flaws of the electronegativity equalization method, includes an expanded training set for condensed phases, has a repulsive wall for simulations of energetic particle bombardment, and is compatible with the LAMMPS code. This charge-implicit ReaxFF potential is five times faster than the conventional ReaxFF potential for a simulation of keV particle bombardment with a sample size of over 800 000 atoms.

[Association between Minamata disease status and activities of daily living among inhabitants in previously methylmercury-polluted areas].

PubMed

Ushijima, Kayo; Sung, Woncheol; Kawakita, Minoru; Mukai, Yoshito; Tamura, Kenji; Tanaka, Shiro; Tanaka, Mika; Maruyama, Sadami

2008-07-01

Minamata disease (MD), first discovered in 1956, is a neurological disorder caused by mercury poisoning due to daily intake of fish and shellfish that have been contaminated by methylmercury discharged from chemical factories. However, reports of ill health increased sharply following the 2004 Supreme Court ruling instructing the Japanese government to pay damages to MD patients. We examined the distribution of disability in activities of daily living (ADL), and the association between MD status in terms of compensation system and ADL disability among the general population of previously methylmercury-polluted areas. Data were collected by two-stage stratified sampling of residents 40-79 years old in 172 postal-code areas on the Shiranui Sea coast, the endemic area of MD. Questionnaires were distributed to eligible subjects (n = 2100) and collected at a later visit or by mail. Information on demographic factors, basic ADL (BADL), and instrumental ADL (IADL) was obtained using questionnaires. We performed logistic regression analysis to assess the relationship between MD status in terms of compensation system and ADL disability. We classified the 1422 residents who completed the questionnaire in accordance with their MD status in terms of compensation system: Early (those who received MD compensation before the Supreme Court decision), Recent (those who applied for compensation after the Supreme Court decision), Not Yet (those who have not yet applied for compensation, but have health-related anxieties about MD effects), and Normal (those who have not applied for compensation, and do not have health-related anxieties about MD effects). Adjusting for confounding factors, MD status was significantly associated with the disability grades of BADL and IADL with an increasing trend in the order of Normal, Not Yet, Recent, and Early. The odds ratios (95% CI) based on Normal were 2.08 (1.08-4.01), 3.87 (2.14-7.01), and 4.50 (2.66-7.61) for BADL and 2.41 (1.62-3.61), 3.20 (2.12-4.85) and 3.68 (2.52-5.38) in Not Yet, Recent, and Early for IADL, respectively. Early, Recent, and Not Yet had lower ADL grades than Normal. Moreover, the population with a low ADL grade and health-related anxieties had increased throughout the previously methylmercury-polluted areas. The issue of ill health among populations living in previously methylmercury-polluted areas should be addressed in the wider context of public and community health.

Extended phenotype and clinical subgroups in unilateral Meniere disease: A cross-sectional study with cluster analysis.

PubMed

Frejo, L; Martin-Sanz, E; Teggi, R; Trinidad, G; Soto-Varela, A; Santos-Perez, S; Manrique, R; Perez, N; Aran, I; Almeida-Branco, M S; Batuecas-Caletrio, A; Fraile, J; Espinosa-Sanchez, J M; Perez-Guillen, V; Perez-Garrigues, H; Oliva-Dominguez, M; Aleman, O; Benitez, J; Perez, P; Lopez-Escamez, J A

2017-12-01

To define clinical subgroups by cluster analysis in patients with unilateral Meniere disease (MD) and to compare them with the clinical subgroups found in bilateral MD. A cross-sectional study with a two-step cluster analysis. A tertiary referral multicenter study. Nine hundred and eighty-eight adult patients with unilateral MD. best predictors to define clinical subgroups with potential different aetiologies. We established five clusters in unilateral MD. Group 1 is the most frequently found, includes 53% of patients, and it is defined as the sporadic, classic MD without migraine and without autoimmune disorder (AD). Group 2 is found in 8% of patients, and it is defined by hearing loss, which antedates the vertigo episodes by months or years (delayed MD), without migraine or AD in most of cases. Group 3 involves 13% of patients, and it is considered familial MD, while group 4, which includes 15% of patients, is linked to the presence of migraine in all cases. Group 5 is found in 11% of patients and is defined by a comorbid AD. We found significant differences in the distribution of AD in clusters 3, 4 and 5 between patients with uni- and bilateral MD. Cluster analysis defines clinical subgroups in MD, and it extends the phenotype beyond audiovestibular symptoms. This classification will help to improve the phenotyping in MD and facilitate the selection of patients for randomised clinical trials. © 2017 John Wiley & Sons Ltd.

Hard- and soft-tissue profiles of the midface region in patients with skeletal Class III malocclusion using cone-beam computed tomography multiplanar-reconstructed image analysis.

PubMed

Kim, Bomi; Lee, Hyung-Chul; Kim, Seong-Hun; Kim, Yongil; Son, Woosung; Kim, Seong Sik

2018-05-01

This study examined cone-beam computed tomography (CBCT)-derived multiplanar-reconstructed (MPR) cross-sections to clarify the salient characteristics of patients with skeletal class III malocclusion with midface deficiency (MD). The horizontal and sagittal plane intersection points were identified for middle-third facial analysis in 40 patients in the MD or normal (N) groups. MPR images acquired parallel to each horizontal plane were used for length and angular measurements. A comparison of the MD and N groups revealed significant differences in the zygoma prominence among female patients. The convex zygomatic area in the N group was larger than that in the MD group, and the inferior part of the midface in the N group was smaller than that in the MD group for both male and female patients. A significant difference was observed in the concave middle maxillary area among male patients. This study was conducted to demonstrate the difference between MD and normal face through MPR images derived from CBCT. Male patients in the MD group had a more flattened face than did those in the N group. Female patients in the MD group showed a concave-shaped lower section of the zygoma, which tended to have more severe MD. These findings indicate that orthognathic surgery to improve skeletal discrepancy requires different approaches in male and female patients.

The Weather and Ménière's Disease: A Longitudinal Analysis in the UK.

PubMed

Schmidt, Wiebke; Sarran, Christophe; Ronan, Natalie; Barrett, George; Whinney, David J; Fleming, Lora E; Osborne, Nicholas J; Tyrrell, Jessica

2017-02-01

Changes in the weather influence symptom severity in Ménière's disease (MD). MD is an unpredictable condition that significantly impacts on quality of life. It is suggested that fluctuations in the weather, especially atmospheric pressure may influence the symptoms of MD. However, to date, limited research has investigated the impact of the weather on MD. In a longitudinal study, a mobile phone application collected data from 397 individuals (277 females and 120 males with an average age of 50 yr) from the UK reporting consultant-diagnosed MD. Daily symptoms (vertigo, aural fullness, tinnitus, hearing loss, and attack prevalence) and GPS locations were collected; these data were linked with Met Office weather data (including atmospheric pressure, humidity, temperature, visibility, and wind speed). Symptom severity and attack prevalence were reduced on days when atmospheric pressure was higher. When atmospheric pressure was below 1,013 hectopascals, the risk of an attack was 1.30 (95% confidence interval: 1.10, 1.54); when the humidity was above 90%, the risk of an attack was 1.26 (95% confidence interval 1.06, 1.49). This study provides the strongest evidence to date that changes in atmospheric pressure and humidity are associated with symptom exacerbation in MD. Improving our understanding of the role of weather and other environmental triggers in Ménière's may reduce the uncertainty associated with living with this condition, significantly contributing to improved quality of life.

The Weather and Ménière’s Disease: A Longitudinal Analysis in the UK

PubMed Central

Schmidt, Wiebke; Sarran, Christophe; Ronan, Natalie; Barrett, George; Whinney, David J.; Fleming, Lora E.; Osborne, Nicholas J.; Tyrrell, Jessica

2016-01-01

Hypothesis Changes in the weather influence symptom severity in Ménière’s disease (MD). Background MD is an unpredictable condition that significantly impacts on quality of life. It is suggested that fluctuations in the weather, especially atmospheric pressure may influence the symptoms of MD. However, to date, limited research has investigated the impact of the weather on MD. Methods In a longitudinal study, a mobile phone application collected data from 397 individuals (277 females and 120 males with an average age of 50 yr) from the UK reporting consultant-diagnosed MD. Daily symptoms (vertigo, aural fullness, tinnitus, hearing loss, and attack prevalence) and GPS locations were collected; these data were linked with Met Office weather data (including atmospheric pressure, humidity, temperature, visibility, and wind speed). Results Symptom severity and attack prevalence were reduced on days when atmospheric pressure was higher. When atmospheric pressure was below 1,013 hectopascals, the risk of an attack was 1.30 (95% confidence interval: 1.10, 1.54); when the humidity was above 90%, the risk of an attack was 1.26 (95% confidence interval 1.06, 1.49). Conclusion This study provides the strongest evidence to date that changes in atmospheric pressure and humidity are associated with symptom exacerbation in MD. Improving our understanding of the role of weather and other environmental triggers in Ménière’s may reduce the uncertainty associated with living with this condition, significantly contributing to improved quality of life. PMID:27861300

FATSLiM: a fast and robust software to analyze MD simulations of membranes.

PubMed

Buchoux, Sébastien

2017-01-01

When studying biological membranes, Molecular Dynamics (MD) simulations reveal to be quite complementary to experimental techniques. Because the simulated systems keep increasing both in size and complexity, the analysis of MD trajectories need to be computationally efficient while being robust enough to perform analysis on membranes that may be curved or deformed due to their size and/or protein-lipid interactions. This work presents a new software named FATSLiM ('Fast Analysis Toolbox for Simulations of Lipid Membranes') that can extract physical properties from MD simulations of membranes (with or without interacting proteins). Because it relies on the calculation of local normals, FATSLiM does not depend of the bilayer morphology and thus can handle with the same accuracy vesicles for instance. Thanks to an efficiency-driven development, it is also fast and consumes a rather low amount of memory. FATSLiM (http://fatslim.github.io) is a stand-alone software written in Python. Source code is released under the GNU GPLv3 and is freely available at https://github.com/FATSLiM/fatslim A complete online documentation including instructions for platform-independent installation is available at http://pythonhosted.org/fatslim CONTACT: sebastien.buchoux@u-picardie.frSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

piggyBac transposons expressing full-length human dystrophin enable genetic correction of dystrophic mesoangioblasts

PubMed Central

Loperfido, Mariana; Jarmin, Susan; Dastidar, Sumitava; Di Matteo, Mario; Perini, Ilaria; Moore, Marc; Nair, Nisha; Samara-Kuko, Ermira; Athanasopoulos, Takis; Tedesco, Francesco Saverio; Dickson, George; Sampaolesi, Maurilio; VandenDriessche, Thierry; Chuah, Marinee K.

2016-01-01

Duchenne muscular dystrophy (DMD) is a genetic neuromuscular disorder caused by the absence of dystrophin. We developed a novel gene therapy approach based on the use of the piggyBac (PB) transposon system to deliver the coding DNA sequence (CDS) of either full-length human dystrophin (DYS: 11.1 kb) or truncated microdystrophins (MD1: 3.6 kb; MD2: 4 kb). PB transposons encoding microdystrophins were transfected in C2C12 myoblasts, yielding 65±2% MD1 and 66±2% MD2 expression in differentiated multinucleated myotubes. A hyperactive PB (hyPB) transposase was then deployed to enable transposition of the large-size PB transposon (17 kb) encoding the full-length DYS and green fluorescence protein (GFP). Stable GFP expression attaining 78±3% could be achieved in the C2C12 myoblasts that had undergone transposition. Western blot analysis demonstrated expression of the full-length human DYS protein in myotubes. Subsequently, dystrophic mesoangioblasts from a Golden Retriever muscular dystrophy dog were transfected with the large-size PB transposon resulting in 50±5% GFP-expressing cells after stable transposition. This was consistent with correction of the differentiated dystrophic mesoangioblasts following expression of full-length human DYS. These results pave the way toward a novel non-viral gene therapy approach for DMD using PB transposons underscoring their potential to deliver large therapeutic genes. PMID:26682797

Novel 3D/VR interactive environment for MD simulations, visualization and analysis.

PubMed

Doblack, Benjamin N; Allis, Tim; Dávila, Lilian P

2014-12-18

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced.

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

PubMed Central

Doblack, Benjamin N.; Allis, Tim; Dávila, Lilian P.

2014-01-01

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced. PMID:25549300

Single-session tDCS-supported retraining does not improve fine motor control in musician's dystonia.

PubMed

Buttkus, Franziska; Baur, Volker; Jabusch, Hans-Christian; de la Cruz Gomez-Pellin, Maria; Paulus, Walter; Nitsche, Michael A; Altenmüller, Eckart

2011-01-01

Focal dystonia in musicians (MD) is a task-specific movement disorder with a loss of voluntary motor control during instrumental playing. Defective inhibition on different levels of the central nervous system is involved in the pathophysiology. Sensorimotor retraining is a therapeutic approach to MD and aims to establish non-dystonic movements. Transcranial direct current stimulation (tDCS) modulates cortical excitability and alters motor performance. In this study, tDCS of the motor cortex was expected to assist retraining at the instrument. Nine professional pianists suffering from MD were included in a placebo-controlled double-blinded study. Retraining consisted of slow, voluntarily controlled movements on the piano and was combined with tDCS. Patients were treated with three stimulation protocols: anodal tDCS, cathodal tDCS and placebo stimulation. No beneficial effects of single-session tDCS-supported sensorimotor retraining on fine motor control in pianists with MD were found in all three conditions. The main cause of the negative result of this study may be the short intervention time. One retraining session with a duration of 20 min seems not sufficient to improve symptoms of MD. Additionally, a single tDCS session might not be sufficient to modify sensorimotor learning of a highly skilled task in musicians with dystonia.

[Analyzing and modeling methods of near infrared spectroscopy for in-situ prediction of oil yield from oil shale].

PubMed

Liu, Jie; Zhang, Fu-Dong; Teng, Fei; Li, Jun; Wang, Zhi-Hong

2014-10-01

In order to in-situ detect the oil yield of oil shale, based on portable near infrared spectroscopy analytical technology, with 66 rock core samples from No. 2 well drilling of Fuyu oil shale base in Jilin, the modeling and analyzing methods for in-situ detection were researched. By the developed portable spectrometer, 3 data formats (reflectance, absorbance and K-M function) spectra were acquired. With 4 different modeling data optimization methods: principal component-mahalanobis distance (PCA-MD) for eliminating abnormal samples, uninformative variables elimination (UVE) for wavelength selection and their combina- tions: PCA-MD + UVE and UVE + PCA-MD, 2 modeling methods: partial least square (PLS) and back propagation artificial neural network (BPANN), and the same data pre-processing, the modeling and analyzing experiment were performed to determine the optimum analysis model and method. The results show that the data format, modeling data optimization method and modeling method all affect the analysis precision of model. Results show that whether or not using the optimization method, reflectance or K-M function is the proper spectrum format of the modeling database for two modeling methods. Using two different modeling methods and four different data optimization methods, the model precisions of the same modeling database are different. For PLS modeling method, the PCA-MD and UVE + PCA-MD data optimization methods can improve the modeling precision of database using K-M function spectrum data format. For BPANN modeling method, UVE, UVE + PCA-MD and PCA- MD + UVE data optimization methods can improve the modeling precision of database using any of the 3 spectrum data formats. In addition to using the reflectance spectra and PCA-MD data optimization method, modeling precision by BPANN method is better than that by PLS method. And modeling with reflectance spectra, UVE optimization method and BPANN modeling method, the model gets the highest analysis precision, its correlation coefficient (Rp) is 0.92, and its standard error of prediction (SEP) is 0.69%.

Modeling Interferometric Structures with Birefringent Elements: A Linear Vector-Space Formalism

DTIC Science & Technology

2013-11-12

Annapolis, Maryland ViNceNt J. Urick FraNk BUcholtz Photonics Technology Branch Optical Sciences Division i REPORT DOCUMENTATION PAGE Form...a Linear Vector-Space Formalism Nicholas J. Frigo,1 Vincent J. Urick , and Frank Bucholtz Naval Research Laboratory, Code 5650 4555 Overlook Avenue, SW...Annapolis, MD Unclassified Unlimited Unclassified Unlimited Unclassified Unlimited Unclassified Unlimited 29 Vincent J. Urick (202) 767-9352 Coupled mode

Towards fast, rigorous and efficient conformational sampling of biomolecules: Advances in accelerated molecular dynamics.

PubMed

Doshi, Urmi; Hamelberg, Donald

2015-05-01

Accelerated molecular dynamics (aMD) has been proven to be a powerful biasing method for enhanced sampling of biomolecular conformations on general-purpose computational platforms. Biologically important long timescale events that are beyond the reach of standard molecular dynamics can be accessed without losing the detailed atomistic description of the system in aMD. Over other biasing methods, aMD offers the advantages of tuning the level of acceleration to access the desired timescale without any advance knowledge of the reaction coordinate. Recent advances in the implementation of aMD and its applications to small peptides and biological macromolecules are reviewed here along with a brief account of all the aMD variants introduced in the last decade. In comparison to the original implementation of aMD, the recent variant in which all the rotatable dihedral angles are accelerated (RaMD) exhibits faster convergence rates and significant improvement in statistical accuracy of retrieved thermodynamic properties. RaMD in conjunction with accelerating diffusive degrees of freedom, i.e. dual boosting, has been rigorously tested for the most difficult conformational sampling problem, protein folding. It has been shown that RaMD with dual boosting is capable of efficiently sampling multiple folding and unfolding events in small fast folding proteins. RaMD with the dual boost approach opens exciting possibilities for sampling multiple timescales in biomolecules. While equilibrium properties can be recovered satisfactorily from aMD-based methods, directly obtaining dynamics and kinetic rates for larger systems presents a future challenge. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.

Mitochondrial dysfunction in autism spectrum disorders: a systematic review and meta-analysis

PubMed Central

Rossignol, D A; Frye, R E

2012-01-01

A comprehensive literature search was performed to collate evidence of mitochondrial dysfunction in autism spectrum disorders (ASDs) with two primary objectives. First, features of mitochondrial dysfunction in the general population of children with ASD were identified. Second, characteristics of mitochondrial dysfunction in children with ASD and concomitant mitochondrial disease (MD) were compared with published literature of two general populations: ASD children without MD, and non-ASD children with MD. The prevalence of MD in the general population of ASD was 5.0% (95% confidence interval 3.2, 6.9%), much higher than found in the general population (∼0.01%). The prevalence of abnormal biomarker values of mitochondrial dysfunction was high in ASD, much higher than the prevalence of MD. Variances and mean values of many mitochondrial biomarkers (lactate, pyruvate, carnitine and ubiquinone) were significantly different between ASD and controls. Some markers correlated with ASD severity. Neuroimaging, in vitro and post-mortem brain studies were consistent with an elevated prevalence of mitochondrial dysfunction in ASD. Taken together, these findings suggest children with ASD have a spectrum of mitochondrial dysfunction of differing severity. Eighteen publications representing a total of 112 children with ASD and MD (ASD/MD) were identified. The prevalence of developmental regression (52%), seizures (41%), motor delay (51%), gastrointestinal abnormalities (74%), female gender (39%), and elevated lactate (78%) and pyruvate (45%) was significantly higher in ASD/MD compared with the general ASD population. The prevalence of many of these abnormalities was similar to the general population of children with MD, suggesting that ASD/MD represents a distinct subgroup of children with MD. Most ASD/MD cases (79%) were not associated with genetic abnormalities, raising the possibility of secondary mitochondrial dysfunction. Treatment studies for ASD/MD were limited, although improvements were noted in some studies with carnitine, co-enzyme Q10 and B-vitamins. Many studies suffered from limitations, including small sample sizes, referral or publication biases, and variability in protocols for selecting children for MD workup, collecting mitochondrial biomarkers and defining MD. Overall, this evidence supports the notion that mitochondrial dysfunction is associated with ASD. Additional studies are needed to further define the role of mitochondrial dysfunction in ASD. PMID:21263444

Combination of advanced encryption standard 256 bits with md5 to secure documents on android smartphone

NASA Astrophysics Data System (ADS)

Pasaribu, Hendra; Sitanggang, Delima; Rizki Damanik, Rudolfo; Rudianto Sitompul, Alex Chandra

2018-04-01

File transfer by using a smartphone has some security issues like data theft by irresponsible parties. To improve the quality of data security systems on smartphones, in this research the integration of AES 256 bit algorithm by using MD5 hashing is proposed. The use of MD5 aims to increase the key strength of the encryption and decryption process of document files. The test results show that the proposed method can increase the key strength of the encryption and decryption process in the document file. Encryption and decryption time by using AES and MD5 combination is faster than using AES only on *.txt file type and reverse results for *.docx, *.xlsx, *.pptx and *.pdf file files.

Automated protein structure modeling in CASP9 by I-TASSER pipeline combined with QUARK-based ab initio folding and FG-MD-based structure refinement

PubMed Central

Xu, Dong; Zhang, Jian; Roy, Ambrish; Zhang, Yang

2011-01-01

I-TASSER is an automated pipeline for protein tertiary structure prediction using multiple threading alignments and iterative structure assembly simulations. In CASP9 experiments, two new algorithms, QUARK and FG-MD, were added to the I-TASSER pipeline for improving the structural modeling accuracy. QUARK is a de novo structure prediction algorithm used for structure modeling of proteins that lack detectable template structures. For distantly homologous targets, QUARK models are found useful as a reference structure for selecting good threading alignments and guiding the I-TASSER structure assembly simulations. FG-MD is an atomic-level structural refinement program that uses structural fragments collected from the PDB structures to guide molecular dynamics simulation and improve the local structure of predicted model, including hydrogen-bonding networks, torsion angles and steric clashes. Despite considerable progress in both the template-based and template-free structure modeling, significant improvements on protein target classification, domain parsing, model selection, and ab initio folding of beta-proteins are still needed to further improve the I-TASSER pipeline. PMID:22069036

[Mental Health in General Family Medicine - obstacles and expectations perceived by Family Physicians].

PubMed

Fernandes, Liliana; Basílio, Nuno; Figueira, Sofia; Nunes, José Mendes

2017-03-01

This study seeks to understand the difficulties experienced by family physicians (FP) in the management of mental disorders (MD) and their proposals to improve the quality of care. It is qualitative study with semi-structured interviews with ten family physicians. These were recorded, transcribed and their content analyzed. Eight thematic categories were identified: perceived working conditions and available resources; perceived level of training in mental health; therapies used for treatment of MD; mental health instruments used in consultation; MD addressed in Primary Health Care (PHC) and referral to hospitals; patient's reaction to referral; articulation of PHC with hospitals; proposals to improve mental health care in PHC. Articulation with the Mental Health Services suffers from lack of accessibility, one-way communication and delayed response. The FP propose creation of consultancies; multidisciplinary teams in the community; creating a two-way communication platform; continuous learning through discussion of cases. The FP have responsibilities in providing MHC. This requires working in a multidisciplinary team. Services should be organized to function as a learning system that allows the progressive improvement of the professionals and the improvement of the interfaces between them.

White matter integrity as a marker for cognitive plasticity in aging.

PubMed

de Lange, Ann-Marie Glasø; Bråthen, Anne Cecilie Sjøli; Grydeland, Håkon; Sexton, Claire; Johansen-Berg, Heidi; Andersson, Jesper L R; Rohani, Darius A; Nyberg, Lars; Fjell, Anders M; Walhovd, Kristine B

2016-11-01

Age-related differences in white matter (WM) integrity are substantial, but it is unknown whether between-subject variability in WM integrity influences the capacity for cognitive improvement. We investigated the effects of memory training related to active and passive control conditions in older adults and tested whether WM integrity at baseline was predictive of training benefits. We hypothesized that (1) memory improvement would be restricted to the training group, (2) widespread areas would show greater mean diffusivity (MD) and lower fractional anisotropy in older adults relative to young adults, and (3) within these areas, variability in WM microstructure in the older group would be predictive of training gains. The results showed that only the group receiving training improved their memory. Significant age differences in MD and fractional anisotropy were found in widespread areas. Within these areas, voxelwise analyses showed a negative relationship between MD and memory improvement in 3 clusters, indicating that WM integrity could serve as a marker for the ability to adapt in response to cognitive challenges in aging. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Differential TCR Vbeta Usage in the Peripheral T Cells of Chickens Resistant and Susceptible to Marek’s Disease

USDA-ARS?s Scientific Manuscript database

Marek's disease (MD) is a herpesvirus-induced lymphoma in chickens with a significant economic impact to the poultry industry, costing the industry over $1 billion annually worldwide. MD is controllable by vaccination and improving genetic resistance in the host. Two inbred layer lines, matched at...

Improvements in Dynamic GPS Positions Using Track Averaging

DTIC Science & Technology

1999-08-01

Imagery and Mapping Agency 2 NIMA/SOEMD, Mail Stop D-85 Attn: Larry Kunz Kenneth Croisant 4600 Sangamore Road Bethesda, MD 20816 -5003 6. National...Imagery and Mapping Agency NIMA/ARR, Mail Stop D-82 Attn: William Wooden 4600 Sangamore Road Bethesda, MD 20816 -5003 7. Michael J. Full USAF SMC/CZD 2435

Improved biogas production from food waste by co-digestion with de-oiled grease trap waste.

PubMed

Wu, Li-Jie; Kobayashi, Takuro; Kuramochi, Hidetoshi; Li, Yu-You; Xu, Kai-Qin

2016-02-01

The objective of this study was to assess the feasibility of co-digesting food waste (FW) and de-oiled grease trap waste (GTW) to improve the biogas production. A lab-scale mesophilic digester (MD), a temperature-phased anaerobic digester (TPAD) and a TPAD with recycling (TPAD-R) were synchronously operated under mono-digestion (FW) and co-digestion (FW+de-oiled GTW). Co-digestion increased the biogas yield by 19% in the MD and TPAD-R, with a biogas yield of 0.60L/g VS added. Specific methanogenic activity in the TPAD-R was much higher than that in the MD. In addition to methane, hydrogen at a yield of approximately 1mol/mol hexose was produced in the TPAD-R. Alkalinity was consumed more in the co-digestion than in mono-digestion. Co-digestion resulted in more lipid accumulation in each digester. The MD favored the degradation of lipid and conversion of long-chain fatty acids more than the TPAD and TPAD-R. Copyright © 2015 Elsevier Ltd. All rights reserved.

Molecular dynamics simulation of thermal transport in UO 2 containing uranium, oxygen, and fission-product defects

DOE PAGES

Liu, Xiang -Yang; Cooper, Michael William D.; McClellan, Kenneth James; ...

2016-10-25

Uranium dioxide (UO 2) is the most commonly used fuel in light-water nuclear reactors and thermal conductivity controls the removal of heat produced by fission, thereby governing fuel temperature during normal and accident conditions. The use of fuel performance codes by the industry to predict operational behavior is widespread. A primary source of uncertainty in these codes is thermal conductivity, and optimized fuel utilization may be possible if existing empirical models are replaced with models that incorporate explicit thermal-conductivity-degradation mechanisms during fuel burn up. This approach is able to represent the degradation of thermal conductivity due to each individual defectmore » type, rather than the overall burn-up measure typically used, which is not an accurate representation of the chemical or microstructure state of the fuel that actually governs thermal conductivity and other properties. To generate a mechanistic thermal conductivity model, molecular dynamics (MD) simulations of UO 2 thermal conductivity including representative uranium and oxygen defects and fission products are carried out. These calculations employ a standard Buckingham-type interatomic potential and a potential that combines the many-body embedded-atom-method potential with Morse-Buckingham pair potentials. Potential parameters for UO 2+x and ZrO 2 are developed for the latter potential. Physical insights from the resonant phonon-spin-scattering mechanism due to spins on the magnetic uranium ions are introduced into the treatment of the MD results, with the corresponding relaxation time derived from existing experimental data. High defect scattering is predicted for Xe atoms compared to that of La and Zr ions. Uranium defects reduce the thermal conductivity more than oxygen defects. For each defect and fission product, scattering parameters are derived for application in both a Callaway model and the corresponding high-temperature model typically used in fuel-performance codes. The model is validated by comparison to low-temperature experimental measurements on single-crystal hyperstoichiometric UO 2+x samples and high-temperature literature data. Furthermore, this work will enable more accurate fuel-performance simulations and will extend to new fuel types and operating conditions, all of which improve the fuel economics of nuclear energy and maintain high fuel reliability and safety.« less

Molecular dynamics simulation of thermal transport in UO 2 containing uranium, oxygen, and fission-product defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xiang -Yang; Cooper, Michael William D.; McClellan, Kenneth James

Uranium dioxide (UO 2) is the most commonly used fuel in light-water nuclear reactors and thermal conductivity controls the removal of heat produced by fission, thereby governing fuel temperature during normal and accident conditions. The use of fuel performance codes by the industry to predict operational behavior is widespread. A primary source of uncertainty in these codes is thermal conductivity, and optimized fuel utilization may be possible if existing empirical models are replaced with models that incorporate explicit thermal-conductivity-degradation mechanisms during fuel burn up. This approach is able to represent the degradation of thermal conductivity due to each individual defectmore » type, rather than the overall burn-up measure typically used, which is not an accurate representation of the chemical or microstructure state of the fuel that actually governs thermal conductivity and other properties. To generate a mechanistic thermal conductivity model, molecular dynamics (MD) simulations of UO 2 thermal conductivity including representative uranium and oxygen defects and fission products are carried out. These calculations employ a standard Buckingham-type interatomic potential and a potential that combines the many-body embedded-atom-method potential with Morse-Buckingham pair potentials. Potential parameters for UO 2+x and ZrO 2 are developed for the latter potential. Physical insights from the resonant phonon-spin-scattering mechanism due to spins on the magnetic uranium ions are introduced into the treatment of the MD results, with the corresponding relaxation time derived from existing experimental data. High defect scattering is predicted for Xe atoms compared to that of La and Zr ions. Uranium defects reduce the thermal conductivity more than oxygen defects. For each defect and fission product, scattering parameters are derived for application in both a Callaway model and the corresponding high-temperature model typically used in fuel-performance codes. The model is validated by comparison to low-temperature experimental measurements on single-crystal hyperstoichiometric UO 2+x samples and high-temperature literature data. Furthermore, this work will enable more accurate fuel-performance simulations and will extend to new fuel types and operating conditions, all of which improve the fuel economics of nuclear energy and maintain high fuel reliability and safety.« less

MD1003 (high-dose biotin) for the treatment of progressive multiple sclerosis: A randomised, double-blind, placebo-controlled study.

PubMed

Tourbah, Ayman; Lebrun-Frenay, Christine; Edan, Gilles; Clanet, Michel; Papeix, Caroline; Vukusic, Sandra; De Sèze, Jerome; Debouverie, Marc; Gout, Olivier; Clavelou, Pierre; Defer, Gilles; Laplaud, David-Axel; Moreau, Thibault; Labauge, Pierre; Brochet, Bruno; Sedel, Frédéric; Pelletier, Jean

2016-11-01

Treatment with MD1003 (high-dose biotin) showed promising results in progressive multiple sclerosis (MS) in a pilot open-label study. To confirm the efficacy and safety of MD1003 in progressive MS in a double-blind, placebo-controlled study. Patients (n = 154) with a baseline Expanded Disability Status Scale (EDSS) score of 4.5-7 and evidence of disease worsening within the previous 2 years were randomised to 12-month MD1003 (100 mg biotin) or placebo thrice daily, followed by 12-month MD1003 for all patients. The primary endpoint was the proportion of patients with disability reversal at month 9, confirmed at month 12, defined as an EDSS decrease of ⩾1 point (⩾0.5 for EDSS 6-7) or a ⩾20% decrease in timed 25-foot walk time compared with the best baseline among screening or randomisation visits. A total of 13 (12.6%) MD1003-treated patients achieved the primary endpoint versus none of the placebo-treated patients (p = 0.005). MD1003 treatment also reduced EDSS progression and improved clinical impression of change compared with placebo. Efficacy was maintained over follow-up, and the safety profile of MD1003 was similar to that of placebo. MD1003 achieves sustained reversal of MS-related disability in a subset of patients with progressive MS and is well tolerated. © The Author(s), 2016.

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

DOE PAGES

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk; ...

2017-11-07

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Impact of business infrastructure on financial metrics in departments of surgery.

PubMed

Wai, Philip Y; O'Hern, Tim; Andersen, Dave O; Kuo, Marissa C; Weber, Cynthia E; Talbot, Lindsay J; Kuo, Paul C

2012-10-01

In the current environment, pressure is ever increasing to maximize financial performance in surgery departments. Factors such as physician extenders, billing and collection, payor mix, contracting, incentives from the Centers for Medicare and Medicaid Services, and administrative incentives may greatly influence financial performance. However, despite a plethora of information from the University HealthSystem Consortium and the Association of American Medical Colleges, best-practice information for business infrastructure is lacking. To obtain a sampling of current practices, we conducted a survey of departments of surgery. An anonymous 30-question survey addressing demographics, productivity, revenue and expense profile, payor mix, physician extender and staff personnel, billing and collections methodology, and financial performance was distributed among members of the Society of Surgical Chairs via SurveyMonkey. This was approved by the Loyola Institutional Research Board. Multivariate linear regression analyses and t tests/rank-sum tests were performed, as appropriate. Data are presented as mean ± SEM. A total of 25 (19%) departments responded; 14 were integrated with the hospital/health system, and 11 were integrated with the medical school. In 60% (n = 15), the main hospital had 500 to 1,000 beds; 48% (n = 12) had >4 hospitals in their system. For FY10, MD clinical full-time equivalents (FTEs) were 49 ± 10; total work relative value units (wRVUs) were 320 ± 8 k; and total billed cases were 43 ± 16 k. A total of 23 of 25 used physician-extenders with an average of 18 ± 5 per department and in 22 of 23, the physician extenders billed. On average, there were 18 ± 6 clinical-support staff, 25 ± 11 front-office staff, and 13 ± 3 back-office support staff FTEs. Among these FTEs, there were 16 ± 5 devoted to business operations (billing, coding, denial/claims management, financial oversight). Collections/wRVUs were $60 ± 3 (range, 39-80). Regression modeling demonstrated that total wRVUs were determined by the number of MD FTEs (P = .01), number of physician extenders (P = .01), number of front-office staff (P = .01), number of back-office staff (P = .02), and number of total business staff (P = .01). Collections/wRVUs were predicted by number of hospitals (P = .04), number of MD FTEs (P = .03), number of physician extenders (P = .01), and number of cases/total business staff (P = .02). Interestingly, wRVUs/MD was predicted by number of MD FTEs (P = .01) but were not greatly impacted by numbers of clinical or business support staff. In 4 of 25, the billing and coding staff were incentivized and had a Collections/wRVU = 64 ± 5 whereas nonincentivized staff had collections/wRVU = 59 ± 3. (P = NS) Also, %Accounts receivable >90 days (15% vs 25%) were not substantially different. Only 48% (12/25) have departments have recouped Centers for Medicare and Medicaid dollars for Physician Quality Reporting Initiative, Meaningful Use, Patient-Centered Medical Homes, or other Accountable Care-like programs. One-half (13) of the departments had both an inpatient and outpatient electronic medical record. Finally, on a scale of 1-10 (10 = highest), the average level of satisfaction with billing and collections processes was 6. Our results indicate that the physician extender, clinical support staff, and business staff environment can impact surgeon productivity, and there is opportunity for improvement. Determining best practices for ratios of support staff/MD and optimizing the role of electronic medical record in workflow and billing/collections are critical in the current environment. Our pilot study requires extension across more institutions for validation. Copyright © 2012 Mosby, Inc. All rights reserved.

Rapid Onset of the Effects of Combined Selective Serotonin Reuptake Inhibitors and Electroacupuncture on Primary Depression: A Meta-Analysis.

PubMed

Zhang, Yue; Qu, Shan-shan; Zhang, Ji-ping; Sun, Ya-ling; Liu, Wei-lu; Xie, Ling; Huang, Yong; Chen, Jun-qi

2016-01-01

To evaluate the efficacy and safety of combined selective serotonin reuptake inhibitors (SSRIs) and electroacupuncture therapies for the early treatment of primary depression. Randomized controlled trials (RCTs) were analyzed to compare therapy combining SSRIs and electroacupuncture to SSRI therapy alone. The RCTs were identified by searching, among others, PubMed, the Cochrane Library, the Chinese National Knowledge Infrastructure, the Chongqing VIP database for Chinese Technical Periodicals, WANFANG DATA, and the Chinese Biological Medical Literature Database. Scores from Self-Rated Depression Scale (SDS), the Hamilton Depression Scale (HAMD), the Side Effect Rating Scale (SERS), and the Treatment Emergent Symptom Scale (TESS) were analyzed and coded by two independent investigators and used to evaluate the safety and efficacy of treatment. Statistical analyses were performed using RevMan 5.2 software. Six RCTs were analyzed. The meta-analysis revealed that the combined therapy of SSRIs and electroacupuncture were associated with superior scores on the HAMD, SDS, and SERS measures compared with SSRIs alone after 1-4 weeks of treatment: HAMD scores, mean difference (MD)(1 week), 2.32 (95% confidence interval [CI](1 week), 1.47-3.16, p(1 week)<0.00001); MD(2 weeks), 2.65 (95% CI(2 weeks), 1.81- 3.50, p(2 weeks)<0.00001); MD(4 weeks), 2.70 (95% CI(4 weeks), 1.90-3.51, p(4 weeks)<0.00001); SDS scores: MD(1 week), 3.13 (95% CI(1 week), 1.22-5.03, p(1 week) = 0.001); MD(2 weeks), 4.05 (95% CI(2 weeks), 0.22-7.87, p(2 weeks) = 0.04); MD(4 weeks), 5.02 (95% CI(4 weeks), 1.61-8.43, p(4 weeks) = 0.004); SERS scores: MD(2 weeks), 2.20 (95% CI(2 weeks), 1.43-2.96, p(2 weeks)<0.00001); MD(4 weeks), 2.12 (95% CI(4 weeks), 1.42-2.83, p(4 weeks)<0.00001). However, two of the aforementioned outcomes were rated as medium quality because of heterogeneity, as assessed using the Grading of Recommendations Assessment, Development and Evaluation system. The available evidence suggests that the early treatment of primary depression using both SSRI and electroacupuncture therapies is more efficient than treatments with SSRIs alone and leads to a better and earlier control of depressive symptoms.

Abnormal nuclear envelope in the cerebellar Purkinje cells and impaired motor learning in DYT11 myoclonus-dystonia mouse models.

PubMed

Yokoi, Fumiaki; Dang, Mai T; Yang, Guang; Li, Jindong; Doroodchi, Atbin; Zhou, Tong; Li, Yuqing

2012-02-01

Myoclonus-dystonia (M-D) is a movement disorder characterized by myoclonic jerks with dystonia. DYT11 M-D is caused by mutations in SGCE which codes for ɛ-sarcoglycan. SGCE is maternally imprinted and paternally expressed. Abnormal nuclear envelope has been reported in mouse models of DYT1 generalized torsion dystonia. However, it is not known whether similar alterations occur in DYT11 M-D. We developed a mouse model of DYT11 M-D using paternally inherited Sgce heterozygous knockout (Sgce KO) mice and reported that they had myoclonus and motor coordination and learning deficits in the beam-walking test. However, the specific brain regions that contribute to these phenotypes have not been identified. Since ɛ-sarcoglycan is highly expressed in the cerebellar Purkinje cells, here we examined the nuclear envelope in these cells using a transmission electron microscope and found that they are abnormal in Sgce KO mice. Our results put DYT11 M-D in a growing family of nuclear envelopathies. To analyze the effect of loss of ɛ-sarcoglycan function in the cerebellar Purkinje cells, we produced paternally inherited cerebellar Purkinje cell-specific Sgce conditional knockout (Sgce pKO) mice. Sgce pKO mice showed motor learning deficits, while they did not show abnormal nuclear envelope in the cerebellar Purkinje cells, robust motor deficits, or myoclonus. The results suggest that ɛ-sarcoglycan in the cerebellar Purkinje cells contributes to the motor learning, while loss of ɛ-sarcoglycan in other brain regions may contribute to nuclear envelope abnormality, myoclonus and motor coordination deficits. Copyright © 2011 Elsevier B.V. All rights reserved.

The Therapeutic Effects of a Traditional Chinese Medicine Formula Wuzi Yanzong Pill for the Treatment of Oligoasthenozoospermia: A Meta-Analysis of Randomized Controlled Trials

PubMed Central

Shi, Xiao; Kong, Grace Wing Shan; Wu, Justin Che Yuen; Li, Tin Chiu

2018-01-01

Oligoasthenozoospermia is a crucial factor in male infertility. Wuzi Yanzong (WZYZ) pill is a popular traditional Chinese medicine (TCM) formula which has been used for male infertility treatment for years. However, its effects on semen quality remain controversial. We conducted a preregistered meta-analysis to assess the effect of WZYZ pill for the therapeutic effects on oligoasthenozoospermia. Five randomized controlled trials including 960 participants were selected from databases of domains in North-East Asian regions, PubMed, Embase, and Cochrane Library. WZYZ pill group yielded a greater mean increment on sperm concentration (5 trials: MD 5.99, 95% CI 2.12–9.85, P = 0.002), sperm motility (5 trials: MD 4.57, 95% CI 0.47–8.68, P = 0.03), sperm morphology (2 trials: MD −1.93, 95% CI −4.87–1.01, P = 0.20), activity of acrosomal enzyme (2 trials: MD 28.27, 95% CI 12.41–44.14, P < 0.01), volume of semen (2 trials: MD 0.56, 95% CI 0.21–0.91, P = 0.002), and a decrement of sperm DNA fragmentation index (2 trials: MD −3.82, 95% CI −6.45–−1.19, P = 0.004). However, qualities of selected studies were generally unsatisfactory, and there was inherent heterogeneity among some of the outcomes. Despite these limitations, the WZYZ pill improved sperm quality by improving several semen parameters and decreasing DNA damage in oligoasthenozoospermia patients. PMID:29576794

An improved recommendation algorithm via weakening indirect linkage effect

NASA Astrophysics Data System (ADS)

Chen, Guang; Qiu, Tian; Shen, Xiao-Quan

2015-07-01

We propose an indirect-link-weakened mass diffusion method (IMD), by considering the indirect linkage and the source object heterogeneity effect in the mass diffusion (MD) recommendation method. Experimental results on the MovieLens, Netflix, and RYM datasets show that, the IMD method greatly improves both the recommendation accuracy and diversity, compared with a heterogeneity-weakened MD method (HMD), which only considers the source object heterogeneity. Moreover, the recommendation accuracy of the cold objects is also better elevated in the IMD than the HMD method. It suggests that eliminating the redundancy induced by the indirect linkages could have a prominent effect on the recommendation efficiency in the MD method. Project supported by the National Natural Science Foundation of China (Grant No. 11175079) and the Young Scientist Training Project of Jiangxi Province, China (Grant No. 20133BCB23017).

On the Numerical Analysis of Decay Rate Enhancement in Metallic Environment

NASA Astrophysics Data System (ADS)

Mehedinteanu, S.

2007-10-01

Motivated on the very recent experiments to determine the acceleration of the alpha decay of meta-stable radionuclides in metallic environment some work has been done to strengthten the importance in the process of electrons screening in metals. Thus, by combining the Gamow decay theory with electrostatic screening in Debye-Hückel approximation (jellium model) a formula for ``the shift'' in screening energy which enters in the decay enhancement factor expression that copes well with these experiments has been derived. It was established that to simulate the poly-atoms system containing decaying isotopes in QM&MD codes calculations, and to include ``the screening energy shift'' of protons, decay alpha, beta+ particles due to all surrounding interacting effects, it is sufficiently only to substitute the code ruly pseudo-potential input for hydrogen-like atoms (including alpha) by a screened Coulomb potential as from the well-known Gamow alpha decay theory. For demonstration is used the QM&MD code package which usually performs density-functional theory (DFT) total-energy calculations for materials ranging from insulators to transition metals. This package employs first-principles pseudo-potentials and a plane-wave basis-set, and it was used to do a special calculus for some metal environments (Pd) where protons-deuterons are implanted or when it is alloyed with a radionuclide-like isotopes (174Hf72), the results compare well with the existing experiments on the decay enhancement. These works give further arguments for a cheap solution to remove the transuranic waste (involving all alpha-decay) of used-up rods of fission reactors in a time period of a few years.

Determination of recombination radius in Si for binary collision approximation codes

DOE PAGES

Vizkelethy, Gyorgy; Foiles, Stephen M.

2015-09-11

Displacement damage caused by ions or neutrons in microelectronic devices can have significant effect on the performance of these devices. Therefore, it is important to predict not only the displacement damage profile, but also its magnitude precisely. Analytical methods and binary collision approximation codes working with amorphous targets use the concept of displacement energy, the energy that a lattice atom has to receive to create a permanent replacement. It was found that this “displacement energy” is direction dependent; it can range from 12 to 32 eV in silicon. Obviously, this model fails in BCA codes that work with crystalline targets,more » such as Marlowe. Marlowe does not use displacement energy; instead, it uses lattice binding energy only and then pairs the interstitial atoms with vacancies. Then based on the configuration of the Frenkel pairs it classifies them as close, near, or distant pairs, and considers the distant pairs the permanent replacements. Unfortunately, this separation is an ad hoc assumption, and the results do not agree with molecular dynamics calculations. After irradiation, there is a prompt recombination of interstitials and vacancies if they are nearby, within a recombination radius. In order to implement this recombination radius in Marlowe, we used the comparison of MD and Marlowe calculation in a range of ion energies in single crystal silicon target. As a result, the calculations showed that a single recombination radius of ~7.4 Å in Marlowe for a range of ion energies gives an excellent agreement with MD.« less

High-Speed Laser Imaging, Emission and Temperature Measurements of Explosions

DTIC Science & Technology

2006-09-01

of these optical fibers illuminated the entrance slit of a dedicated Ocean Optics model HR-2000 spectrograph. The seven spectrographs were modified...Hewlett-Packard). The spectral response of the system was calibrated using an ARC Model XS432 Xenon lamp. Time resolution is approximately 12...F FOROHAR 101 STRAUSS AVE INDIAN HEAD MD 20640-5035 1 NAVAL SURFACE WARFARE CTR CODE 920J R GUIRGUIS 101 STRAUSS AVE INDIAN

Effect of Hypohydration and Altitude Exposure on Aerobic Exercise Performance and Acute Mountain Sickness

DTIC Science & Technology

2010-09-01

code) 2010 Journal Article-Journal of Applied Physiology Effect of hypohydration and altitude exposure on aerobic exercise performance and acute...1563. Visit our website at http://www.the-aps.org/. Physiological Society, 9650 Rockville Pike, Bethesda MD 20814-3991. Copyright © 2010 by the American... Physiological Society. those papers emphasizing adaptive and integrative mechanisms. It is published 12 times a year (monthly) by the American

Evidence for Type Ia Supernova Diversity from Ultraviolet Observations with the Hubble Space Telescope

DTIC Science & Technology

2012-04-20

Observational Cosmology , NASA Goddard Space Flight Center, Code 665, Greenbelt, MD 20771, USA 31 Enrico Fermi Institute, Department of Physics, and Kavli...Institute for Cosmological Physics, University of Chicago, Chicago, IL 60637, USA 32 Department of Physics and Astronomy, Rutgers, the State University...Austin, TX 78712, USA 59 Pittsburgh Particle Physics, Astrophysics, and Cosmology Center (Pitt-PACC), University of Pittsburgh, Pittsburgh, PA 15260, USA

Two Week Oral Dose Range-Finding Toxicity Study of WR269410 in Rats

DTIC Science & Technology

1993-07-09

Part 2. IFCC Method for Aspartate Aminotransferase, Amsterdam, Elsevier Scientific Publishing Company (1975) Alanine Aminotransferase (ALT/GPT... IDENTIFICATION NUMBER DAMD17-92-C-2001 [8c ADDRESS (City, State, and ZIP Code) Fort Detrick Frederick, MD 21702-5009 10. SOURCE OF FUNDING NUMBERS...STATEMENT 3 SIGNATURE PAGE 4 TABLE OF CONTENTS 5 1. SUMMARY 7 2. INTRODUCTION 7 3. MATERIALS AND METHODS 7 3.1 Test

Quality Assurance System. Volume 1. Report (Technology Transfer Program)

DTIC Science & Technology

1980-03-03

WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval Surface Warfare Center CD Code 2230 - Design Integration Tools Building...192 Room 128-9500 MacArthur Blvd Bethesda, MD 20817-5700 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS...presented herein. TABLE OF CONTENTS VOLUME I - FINDINGS AND CONCLUSIONS SECTION PARAGRAPH TITLE 1 INTRODUCTION 1.1 Purpose and Scope 1.2 Organization of

The Beginnings of Aeromedical Acceleration Research

DTIC Science & Technology

1981-09-30

matiere qui sera la limite des per- formance acrobatique de I’oiseau artificiel , mais bien la resistance physiologique de I’homme qui en est le...3. Bauer, L. H. 1926. Aviation Medizin. Publisher Williams and Wilkins, Baltimore. 4. Bleriot, L, 1922. L’oiseau artificiel . L’Aerophile 19:20, 15...Director, Defense Intelligence Agency, (Code DR), Washington, DC 20301 3 Commander, Naval Air Test Center, Patuxent River, MD 20670 2

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

DTIC Science & Technology

2007-08-01

code) 2007 Reprint Aug 2006-Aug 2007 Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials W911NF-04-1-0178 sub 2781-USC-DOA...Priya Vashishta 213 821 2663 Reset Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials Priya Vashishta,∗ Rajiv K. Kalia...function of the particle velocity that drives the shock [18]. The MD and experimental data agree very well. Furthermore, the simulation shows a sudden

Semiclassical Calculations of Peripheral Heavy-Ion Collisions at Fermi Energies and the Nuclear Equation of State

NASA Astrophysics Data System (ADS)

Souliotis, G. A.; Shetty, D. V.; Galanopoulos, S.; Yennello, S. J.

2008-10-01

A systematic study of quasi-elastic and deep-inelastic collisions at Fermi energies has been undertaken at Texas A&M aiming at obtaining information on the mechanism of nucleon exchange and the course towards N/Z equilibration [1,2]. We expect to get insight in the dynamics and the nuclear equation of state by comparing our experimental heavy residue data to detailed calculations using microscopic models of quantum molecular dynamics (QMD) type. At present, we have performed detailed calculations using the code CoMD (Constrained Molecular Dynamics) of A. Bonasera and M. Papa [3]. The code implements an effective interaction with a nuclear-matter compressibility of K=200 (soft EOS) with several forms of the density dependence of the nucleon-nucleon symmetry potential. CoMD imposes a constraint in the phase space occupation for each nucleon, effectively restoring the Pauli principle at each time step of the collision. Results of the calculations and comparisons with our data will be presented and implications concerning the isospin part of the nuclear equation of state will be discussed. [1] G.A. Souliotis et al., Phys. Rev. Lett. 91, 022701 (2003). [2] G.A. Souliotis et al., Phys. Lett. B 588, 35 (2004). [3] M. Papa et al., Phys. Rev. C 64, 024612 (2001).

Photofission of 197Au and 209Bi at intermediate energies

NASA Astrophysics Data System (ADS)

Haba, H.; Sakamoto, K.; Igarashi, M.; Kasaoka, M.; Washiyama, K.; Matsumura, H.; Oura, Y.; Shibata, S.; Furukawa, M.; Fujiwara, I.

2003-01-01

Recoil properties and yields of radionuclides formed in the photofission of 197Au and 209Bi by bremsstrahlung of end-point energies ( E 0) from 300 to 1100 MeV have been investigated using the thick-target thick-catcher method. The kinetic energies T of the residual nuclei were deduced based on the two-step vector model and discussed by comparing with the reported results on protoninduced reactions as well as those on photospallation. The charge distribution was reproduced by a Gaussian function with the most probable charge Zp expressed by a linera function of the product mass number A and with the A-independent width FWHM CD. Based on the charge distribution parameters, the symmetric mass yield distribution with the most probable mass A p of 92 m.u. and the width FWHM MD of 39 m.u. was obtained for 197Au at E 0≥600 MeV. The A p value for 209Bi was larger by 4 m.u. than that for 197Au and the FWHM MD was smaller by 6 m.u. A comparison with the calculations using the Photon-induced Intranuclear Cascade Analysis 3 code combined with the Generalized Evaporation Model code (PICA3/GEM) was also performed.

Atomistic Simulations of High-intensity XFEL Pulses on Diffractive Imaging of Nano-sized System Dynamics

NASA Astrophysics Data System (ADS)

Ho, Phay; Knight, Christopher; Bostedt, Christoph; Young, Linda; Tegze, Miklos; Faigel, Gyula

2016-05-01

We have developed a large-scale atomistic computational method based on a combined Monte Carlo and Molecular Dynamics (MC/MD) method to simulate XFEL-induced radiation damage dynamics of complex materials. The MD algorithm is used to propagate the trajectories of electrons, ions and atoms forward in time and the quantum nature of interactions with an XFEL pulse is accounted for by a MC method to calculate probabilities of electronic transitions. Our code has good scalability with MPI/OpenMP parallelization, and it has been run on Mira, a petascale system at the Argonne Leardership Computing Facility, with particle number >50 million. Using this code, we have examined the impact of high-intensity 8-keV XFEL pulses on the x-ray diffraction patterns of argon clusters. The obtained patterns show strong pulse parameter dependence, providing evidence of significant lattice rearrangement and diffuse scattering. Real-space electronic reconstruction was performed using phase retrieval methods. We found that the structure of the argon cluster can be recovered with atomic resolution even in the presence of considerable radiation damage. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

LiGRO: a graphical user interface for protein-ligand molecular dynamics.

PubMed

Kagami, Luciano Porto; das Neves, Gustavo Machado; da Silva, Alan Wilter Sousa; Caceres, Rafael Andrade; Kawano, Daniel Fábio; Eifler-Lima, Vera Lucia

2017-10-04

To speed up the drug-discovery process, molecular dynamics (MD) calculations performed in GROMACS can be coupled to docking simulations for the post-screening analyses of large compound libraries. This requires generating the topology of the ligands in different software, some basic knowledge of Linux command lines, and a certain familiarity in handling the output files. LiGRO-the python-based graphical interface introduced here-was designed to overcome these protein-ligand parameterization challenges by allowing the graphical (non command line-based) control of GROMACS (MD and analysis), ACPYPE (ligand topology builder) and PLIP (protein-binder interactions monitor)-programs that can be used together to fully perform and analyze the outputs of complex MD simulations (including energy minimization and NVT/NPT equilibration). By allowing the calculation of linear interaction energies in a simple and quick fashion, LiGRO can be used in the drug-discovery pipeline to select compounds with a better protein-binding interaction profile. The design of LiGRO allows researchers to freely download and modify the software, with the source code being available under the terms of a GPLv3 license from http://www.ufrgs.br/lasomfarmacia/ligro/ .

Enabling grand-canonical Monte Carlo: extending the flexibility of GROMACS through the GromPy python interface module.

PubMed

Pool, René; Heringa, Jaap; Hoefling, Martin; Schulz, Roland; Smith, Jeremy C; Feenstra, K Anton

2012-05-05

We report on a python interface to the GROMACS molecular simulation package, GromPy (available at https://github.com/GromPy). This application programming interface (API) uses the ctypes python module that allows function calls to shared libraries, for example, written in C. To the best of our knowledge, this is the first reported interface to the GROMACS library that uses direct library calls. GromPy can be used for extending the current GROMACS simulation and analysis modes. In this work, we demonstrate that the interface enables hybrid Monte-Carlo/molecular dynamics (MD) simulations in the grand-canonical ensemble, a simulation mode that is currently not implemented in GROMACS. For this application, the interplay between GromPy and GROMACS requires only minor modifications of the GROMACS source code, not affecting the operation, efficiency, and performance of the GROMACS applications. We validate the grand-canonical application against MD in the canonical ensemble by comparison of equations of state. The results of the grand-canonical simulations are in complete agreement with MD in the canonical ensemble. The python overhead of the grand-canonical scheme is only minimal. Copyright © 2012 Wiley Periodicals, Inc.

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

PubMed Central

2013-01-01

The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling. PMID:24634618

A Mediterranean Diet Model in Australia: Strategies for Translating the Traditional Mediterranean Diet into a Multicultural Setting

PubMed Central

Kucianski, Teagan; Moschonis, George; Tierney, Audrey C.; Itsiopoulos, Catherine

2018-01-01

Substantial evidence supports the effect of the Mediterranean Diet (MD) for managing chronic diseases, although trials have been primarily conducted in Mediterranean populations. The efficacy and feasibility of the Mediterranean dietary pattern for the management of chronic diseases has not been extensively evaluated in non-Mediterranean settings. This paper aims to describe the development of a MD model that complies with principles of the traditional MD applied in a multiethnic context. Optimal macronutrient and food-based composition was defined, and a two-week menu was devised incorporating traditional ingredients with evidence based on improvements in chronic disease management. Strategies were developed for the implementation of the diet model in a multiethnic population. Consistent with the principles of a traditional MD, the MD model was plant-based and high in dietary fat, predominantly monounsaturated fatty acids from extra virgin olive oil. Fruits, vegetables and wholegrains were a mainstay, and moderate amounts of nuts and seeds, fish, dairy and red wine were recommended. The diet encompassed key features of the MD including cuisine, biodiversity and sustainability. The MD model preserved traditional dietary components likely to elicit health benefits for individuals with chronic diseases, even with the adaptation to an Australian multiethnic population. PMID:29642557

The Multiple-Demand System in the Novelty of Musical Improvisation: Evidence from an MRI Study on Composers.

PubMed

Lu, Jing; Yang, Hua; He, Hui; Jeon, Seun; Hou, Changyue; Evans, Alan C; Yao, Dezhong

2017-01-01

The multiple-demand (MD) system has proven to be associated with creating structured mental programs in comprehensive behaviors, but the functional mechanisms of this system have not been clarified in the musical domain. In this study, we explored the hypothesis that the MD system is involved in a comprehensive music-related behavior known as musical improvisation. Under a functional magnetic resonance imaging (fMRI) paradigm, 29 composers were recruited to improvise melodies through visual imagery tasks according to familiar and unfamiliar cues. We found that the main regions of the MD system were significantly activated during both musical improvisation conditions. However, only a greater involvement of the intraparietal sulcus (IPS) within the MD system was shown when improvising with unfamiliar cues. Our results revealed that the MD system strongly participated in musical improvisation through processing the novelty of melodies, working memory, and attention. In particular, improvising with unfamiliar cues required more musical transposition manipulations. Moreover, both functional and structural analyses indicated evidence of neuroplasticity in MD regions that could be associated with musical improvisation training. These findings can help unveil the functional mechanisms of the MD system in musical cognition, as well as improve our understanding of musical improvisation.

The Multiple-Demand System in the Novelty of Musical Improvisation: Evidence from an MRI Study on Composers

PubMed Central

Lu, Jing; Yang, Hua; He, Hui; Jeon, Seun; Hou, Changyue; Evans, Alan C.; Yao, Dezhong

2017-01-01

The multiple-demand (MD) system has proven to be associated with creating structured mental programs in comprehensive behaviors, but the functional mechanisms of this system have not been clarified in the musical domain. In this study, we explored the hypothesis that the MD system is involved in a comprehensive music-related behavior known as musical improvisation. Under a functional magnetic resonance imaging (fMRI) paradigm, 29 composers were recruited to improvise melodies through visual imagery tasks according to familiar and unfamiliar cues. We found that the main regions of the MD system were significantly activated during both musical improvisation conditions. However, only a greater involvement of the intraparietal sulcus (IPS) within the MD system was shown when improvising with unfamiliar cues. Our results revealed that the MD system strongly participated in musical improvisation through processing the novelty of melodies, working memory, and attention. In particular, improvising with unfamiliar cues required more musical transposition manipulations. Moreover, both functional and structural analyses indicated evidence of neuroplasticity in MD regions that could be associated with musical improvisation training. These findings can help unveil the functional mechanisms of the MD system in musical cognition, as well as improve our understanding of musical improvisation. PMID:29311776

A Mediterranean Diet Model in Australia: Strategies for Translating the Traditional Mediterranean Diet into a Multicultural Setting.

PubMed

George, Elena S; Kucianski, Teagan; Mayr, Hannah L; Moschonis, George; Tierney, Audrey C; Itsiopoulos, Catherine

2018-04-09

Substantial evidence supports the effect of the Mediterranean Diet (MD) for managing chronic diseases, although trials have been primarily conducted in Mediterranean populations. The efficacy and feasibility of the Mediterranean dietary pattern for the management of chronic diseases has not been extensively evaluated in non-Mediterranean settings. This paper aims to describe the development of a MD model that complies with principles of the traditional MD applied in a multiethnic context. Optimal macronutrient and food-based composition was defined, and a two-week menu was devised incorporating traditional ingredients with evidence based on improvements in chronic disease management. Strategies were developed for the implementation of the diet model in a multiethnic population. Consistent with the principles of a traditional MD, the MD model was plant-based and high in dietary fat, predominantly monounsaturated fatty acids from extra virgin olive oil. Fruits, vegetables and wholegrains were a mainstay, and moderate amounts of nuts and seeds, fish, dairy and red wine were recommended. The diet encompassed key features of the MD including cuisine, biodiversity and sustainability. The MD model preserved traditional dietary components likely to elicit health benefits for individuals with chronic diseases, even with the adaptation to an Australian multiethnic population.

Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.

PubMed

Mermelstein, Daniel J; Lin, Charles; Nelson, Gard; Kretsch, Rachael; McCammon, J Andrew; Walker, Ross C

2018-07-15

Alchemical free energy (AFE) calculations based on molecular dynamics (MD) simulations are key tools in both improving our understanding of a wide variety of biological processes and accelerating the design and optimization of therapeutics for numerous diseases. Computing power and theory have, however, long been insufficient to enable AFE calculations to be routinely applied in early stage drug discovery. One of the major difficulties in performing AFE calculations is the length of time required for calculations to converge to an ensemble average. CPU implementations of MD-based free energy algorithms can effectively only reach tens of nanoseconds per day for systems on the order of 50,000 atoms, even running on massively parallel supercomputers. Therefore, converged free energy calculations on large numbers of potential lead compounds are often untenable, preventing researchers from gaining crucial insight into molecular recognition, potential druggability and other crucial areas of interest. Graphics Processing Units (GPUs) can help address this. We present here a seamless GPU implementation, within the PMEMD module of the AMBER molecular dynamics package, of thermodynamic integration (TI) capable of reaching speeds of >140 ns/day for a 44,907-atom system, with accuracy equivalent to the existing CPU implementation in AMBER. The implementation described here is currently part of the AMBER 18 beta code and will be an integral part of the upcoming version 18 release of AMBER. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Experimentally assessing molecular dynamics sampling of the protein native state conformational distribution

PubMed Central

Hernández, Griselda; Anderson, Janet S.; LeMaster, David M.

2012-01-01

The acute sensitivity to conformation exhibited by amide hydrogen exchange reactivity provides a valuable test for the physical accuracy of model ensembles developed to represent the Boltzmann distribution of the protein native state. A number of molecular dynamics studies of ubiquitin have predicted a well-populated transition in the tight turn immediately preceding the primary site of proteasome-directed polyubiquitylation Lys 48. Amide exchange reactivity analysis demonstrates that this transition is 103-fold rarer than these predictions. More strikingly, for the most populated novel conformational basin predicted from a recent 1 ms MD simulation of bovine pancreatic trypsin inhibitor (at 13% of total), experimental hydrogen exchange data indicates a population below 10−6. The most sophisticated efforts to directly incorporate experimental constraints into the derivation of model protein ensembles have been applied to ubiquitin, as illustrated by three recently deposited studies (PDB codes 2NR2, 2K39 and 2KOX). Utilizing the extensive set of experimental NOE constraints, each of these three ensembles yields a modestly more accurate prediction of the exchange rates for the highly exposed amides than does a standard unconstrained molecular simulation. However, for the less frequently exposed amide hydrogens, the 2NR2 ensemble offers no improvement in rate predictions as compared to the unconstrained MD ensemble. The other two NMR-constrained ensembles performed markedly worse, either underestimating (2KOX) or overestimating (2K39) the extent of conformational diversity. PMID:22425325

piggyBac transposons expressing full-length human dystrophin enable genetic correction of dystrophic mesoangioblasts.

PubMed

Loperfido, Mariana; Jarmin, Susan; Dastidar, Sumitava; Di Matteo, Mario; Perini, Ilaria; Moore, Marc; Nair, Nisha; Samara-Kuko, Ermira; Athanasopoulos, Takis; Tedesco, Francesco Saverio; Dickson, George; Sampaolesi, Maurilio; VandenDriessche, Thierry; Chuah, Marinee K

2016-01-29

Duchenne muscular dystrophy (DMD) is a genetic neuromuscular disorder caused by the absence of dystrophin. We developed a novel gene therapy approach based on the use of the piggyBac (PB) transposon system to deliver the coding DNA sequence (CDS) of either full-length human dystrophin (DYS: 11.1 kb) or truncated microdystrophins (MD1: 3.6 kb; MD2: 4 kb). PB transposons encoding microdystrophins were transfected in C2C12 myoblasts, yielding 65±2% MD1 and 66±2% MD2 expression in differentiated multinucleated myotubes. A hyperactive PB (hyPB) transposase was then deployed to enable transposition of the large-size PB transposon (17 kb) encoding the full-length DYS and green fluorescence protein (GFP). Stable GFP expression attaining 78±3% could be achieved in the C2C12 myoblasts that had undergone transposition. Western blot analysis demonstrated expression of the full-length human DYS protein in myotubes. Subsequently, dystrophic mesoangioblasts from a Golden Retriever muscular dystrophy dog were transfected with the large-size PB transposon resulting in 50±5% GFP-expressing cells after stable transposition. This was consistent with correction of the differentiated dystrophic mesoangioblasts following expression of full-length human DYS. These results pave the way toward a novel non-viral gene therapy approach for DMD using PB transposons underscoring their potential to deliver large therapeutic genes. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

The effect of resistance training on clinical outcomes in heart failure: A systematic review and meta-analysis.

PubMed

Jewiss, D; Ostman, C; Smart, N A

2016-10-15

To quantify the change in effect sizes, for selected clinical outcome measures, in people with heart failure, from resistance exercise, either in isolation, or in combination with aerobic training. Most exercise training data in heart failure, relates to aerobic exercise, we sought to provide current evidence for the benefits of resistance training in this population. We conducted a MEDLINE search (1985 to May 1, 2016), for exercise based rehabilitation trials in heart failure, using search terms 'resistance training, combined training, left ventricular dysfunction, peak VO2, cardio-myopathy and systolic heart dysfunction'. The 27 included studies provided a total of 2321 participants, 1172 in an intervention and 1149 in either sedentary controls or aerobic exercise only groups, producing over 31,263 patient-hours of training. Mortality, hospitalization, resting blood pressure and Left ventricular fraction were all unchanged with resistance or combined aerobic and resistance training. Peak VO2 was improved in combined exercise vs. control MD of 1.43ml·kg(-1)·min(-1) (95% CI 0.63, 2.23, p=0.0004; and in resistance vs. control MD 3.99ml·kg(-1)·min(-1) (95% CI 1.47, 6.51, p=0.002). Quality of Life (MLwHFQ) was improved in combined vs. control MD -8.31 (95% CI -14.3, -2.33, p=0.006). Six-minute walk distance was improved combined exercise vs. control, MD 13.49m (95% CI 1.13, 25.84, p=0.03); and resistance vs. control MD 41.77m (95% CI 21.90, 61.64, p<0.0001): SMD 1.25 (95%CI 0.53, 1.98, p=0.0007). Resistance only or combined training improves peak VO2, quality of life and walking performance in heart failure patients. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

The effectiveness of physical therapies for patients with base of thumb osteoarthritis: Systematic review and meta-analysis.

PubMed

Ahern, Malene; Skyllas, Jason; Wajon, Anne; Hush, Julia

2018-06-01

Trapeziometacarpal osteoarthritis (known as base of thumb OA) is a common condition causing pain and disability worldwide. The purpose of this review was to evaluate the effectiveness of multimodal and unimodal physical therapies for base of thumb osteoarthritis (OA) compared with usual care, placebo or sham interventions. Systematic review and meta-analysis. We searched MEDLINE (PubMed), CINAHL, Embase, AMED, PEDro, Cochrane Database of Systematic Review, Cochrane Register of Controlled Trials (CENTRAL) from inception to May 2017. Randomized controlled trials involving adults comparing physical therapy treatment for base of thumb OA with an inactive control (placebo or sham treatment) and reported pain, strength or functional outcomes were included. Meta-analyses were performed where possible. Methodological risk of bias was assessed with the Cochrane Risk of Bias tool. Five papers with low risk of bias were included. Meta-analyses of mean differences (MD) with 95% confidence intervals (95% CI), were calculated for between-group differences in point estimates at 4 weeks post-intervention. Multimodal and unimodal physical therapies resulted in clinically worthwhile improvements in pain intensity (MD 2.9 [95% CI 2.8 to 3.0]; MD 3.1 [95% CI 2.5 to 3.8] on a 0-10 scale, respectively). Hand function improved following unimodal treatments (MD 6.8 points [95% CI 1.7 to 11.9)] on a 0-100 scale) and after a multimodal treatment (MD 20.5 (95%CI -0.7 to 41.7). High quality evidence shows unimodal and multimodal physical therapy treatments can result in clinically worthwhile improvements in pain and function for patients with base of thumb OA. Copyright © 2018 Elsevier Ltd. All rights reserved.

Short-term methionine deprivation improves metabolic health via sexually dimorphic, mTORC1-independent mechanisms.

PubMed

Yu, Deyang; Yang, Shany E; Miller, Blake R; Wisinski, Jaclyn A; Sherman, Dawn S; Brinkman, Jacqueline A; Tomasiewicz, Jay L; Cummings, Nicole E; Kimple, Michelle E; Cryns, Vincent L; Lamming, Dudley W

2018-06-01

Obesity and diabetes are major challenges to global health, and there is an urgent need for interventions that promote weight loss. Dietary restriction of methionine promotes leanness and improves metabolic health in mice and humans. However, poor long-term adherence to this diet limits its translational potential. In this study, we develop a short-term methionine deprivation (MD) regimen that preferentially reduces fat mass, restoring normal body weight and glycemic control to diet-induced obese mice of both sexes. The benefits of MD do not accrue from calorie restriction, but instead result from increased energy expenditure. MD promotes increased energy expenditure in a sex-specific manner, inducing the fibroblast growth factor (Fgf)-21-uncoupling protein (Ucp)-1 axis only in males. Methionine is an agonist of the protein kinase mechanistic target of rapamycin complex (mTORC)-1, which has been proposed to play a key role in the metabolic response to amino acid-restricted diets. In our study, we used a mouse model of constitutive hepatic mTORC1 activity and demonstrate that suppression of hepatic mTORC1 signaling is not required for the metabolic effects of MD. Our study sheds new light on the mechanisms by which dietary methionine regulates metabolic health and demonstrates the translational potential of MD for the treatment of obesity and type 2 diabetes.-Yu, D., Yang, S. E., Miller, B. R., Wisinski, J. A., Sherman, D. S., Brinkman, J. A., Tomasiewicz, J. L., Cummings, N. E., Kimple, M. E., Cryns, V. L., Lamming, D. W. Short-term methionine deprivation improves metabolic health via sexually dimorphic, mTORC1-independent mechanisms.

Deep Brain Stimulation of Medial Dorsal and Ventral Anterior Nucleus of the Thalamus in OCD: A Retrospective Case Series

PubMed Central

Lenartz, Doris; Kuhn, Jens; Sturm, Volker

2016-01-01

Background The current notion that cortico-striato-thalamo-cortical circuits are involved in the pathophysiology of obsessive-compulsive disorder (OCD) has instigated the search for the most suitable target for deep brain stimulation (DBS). However, despite extensive research, uncertainty about the ideal target remains with many structures being underexplored. The aim of this report is to address a new target for DBS, the medial dorsal (MD) and the ventral anterior (VA) nucleus of the thalamus, which has thus far received little attention in the treatment of OCD. Methods In this retrospective trial, four patients (three female, one male) aged 31–48 years, suffering from therapy-refractory OCD underwent high-frequency DBS of the MD and VA. In two patients (de novo group) the thalamus was chosen as a primary target for DBS, whereas in two patients (rescue DBS group) lead implantation was performed in a rescue DBS attempt following unsuccessful primary stimulation. Results Continuous thalamic stimulation yielded no significant improvement in OCD symptom severity. Over the course of thalamic DBS symptoms improved in only one patient who showed “partial response” on the Yale-Brown Obsessive Compulsive (Y-BOCS) Scale. Beck Depression Inventory scores dropped by around 46% in the de novo group; anxiety symptoms improved by up to 34%. In the de novo DBS group no effect of DBS on anxiety and mood was observable. Conclusion MD/VA-DBS yielded no adequate alleviation of therapy-refractory OCD, the overall strategy in targeting MD/VA as described in this paper can thus not be recommended in DBS for OCD. The magnocellular portion of MD (MDMC), however, might prove a promising target in the treatment of mood related and anxiety disorders. PMID:27504631

What do electronic health record vendors reveal about their products: an analysis of vendor websites.

PubMed

Yeung, Natalie K; Jadad, Alejandro R; Shachak, Aviv

2013-02-19

Purchasing electronic health records (EHRs) typically follows a process in which potential adopters actively seek information, compare alternatives, and form attitudes towards the product. A potential source of information on EHRs that can be used in the process is vendor websites. It is unclear how much product information is presented on EHR vendor websites or the extent of its value during EHR purchasing decisions. To explore what features of EHR systems are presented by vendors in Ontario, Canada, on their websites, and the persuasive means they use to market such systems; to compare the online information available about primary care EHR systems with that about hospital EHR systems, and with data compiled by OntarioMD, a regional certifying agency. A list of EHR systems available in Ontario was created. The contents of vendor websites were analyzed. A template for data collection and organization was developed and used to collect and organize information on the vendor, website content, and EHR features. First, we mapped information on system features to categories based on a framework from the Institute of Medicine (IOM). Second, we used a grounded theory-like approach to explore information for building consumer confidence in the vendor and product, and the various persuasive strategies employed on vendor websites. All data were first coded by one researcher. A peer reviewer independently analyzed a randomly chosen subset of the websites (10 of 21; 48%) and provided feedback towards a unified coding scheme. All data were then re-coded and categorized into themes. Finally, we compared information from vendor websites and data gathered by OntarioMD. Vendors provided little specific product information on their websites. Only two of five acute care EHR websites (40%) and nine of 16 websites for primary care systems (56%) featured seven or all eight of the IOM components. Several vendor websites included system interface demonstrations: screenshots (six websites), public videos or slideshows (four websites), or for registered viewers only (three websites). Persuasive means used by vendors included testimonials on 14/21 (67%) websites, and directional language. Except for one free system, trial EHR versions were not available. OntarioMD provided more comprehensive information about primary care systems than the vendors' websites. Of 14 points of comparison, only the inclusion of templates and bilingual interfaces were fully represented in both data sources. For all other categories, the vendor websites were less complete than the OntarioMD site. EHR vendor websites employ various persuasive means, but lack product-specific information and do not provide options for trying systems on a limited basis. This may impede the ability of potential adopters to form perceptions and compare various offerings. Both vendors and clients could benefit from greater transparency and more specific product information on the Web. N/A.

Mediterranean Diet and Prevention of Chronic Diseases

PubMed Central

Romagnolo, Donato F.; Selmin, Ornella I.

2017-01-01

A large body of research data suggests that traditional dietary habits and lifestyle unique to the Mediterranean region (Mediterranean diet, MD) lower the incidence of chronic diseases and improve longevity. These data contrast with troubling statistics in the United States and other high income countries pointing to an increase in the incidence of chronic diseases and the projected explosion in cost of medical care associated with an aging population. In 2013, the MD was inscribed by UNESCO in the “Representative List of the Intangible Cultural Heritage of Humanity.” The 2015–2020 Dietary Guidelines for Americans included the MD as a healthy dietary pattern. Therefore, specific objectives of this article are to provide an overview of the nutritional basis of this healthful diet, its metabolic benefits, and its role in multiple aspects of disease prevention and healthy aging. Whereas recommendations about the MD often focus on specific foods or bioactive compounds, we suggest that the eating pattern as a whole likely contributes to the health promoting effects of the MD. PMID:29051674

Myotonic dystrophytype 1 - report of non-24-h sleep-wake disorder with excessive daytime sleepiness.

PubMed

Filho, Lucio Huebra Pimentel; Gomes, Ana Carolina Dias; Gonçalves, Bruno; Tufik, Sergio; Coelho, Fernando Morgadinho

2018-05-15

Myotonic dystrophy (MD) is a neuromuscular disease with myotonia, progressive weakness, and involvement of CNS, heart, and gastrointestinal system. Excessive daytime sleepiness (EDS) in myotonic dystrophy type 1 (MD1) is related to sleep breathing diseases, restless leg syndrome, periodic limb movements during sleep and narcoleptic-like phenotype. However, authors highlight a central dysfunction of sleep regulation. We describe a 26-year-old, female, MD1 patient with EDS. Sleep diary/actigraphy evidenced two different circadian periods with values of 1442 and 1522 min. Agomelatine, 50 mg at night, was prescribed with improvement of the circadian rhythm and complaints of sleepiness. The identification of unanticipated causes of EDS, such as circadian rhythm disorders permits an appropriated treatment. As we know, it is the first relate of non-24-h sleep-wake disorder in patient with MD1. Sleep diary and actigraphy could be good options to investigate sleep-wake cycle disorder in patients with MD and EDS.

The first nationwide survey of MD-PhDs in the social sciences and humanities: training patterns and career choices.

PubMed

Holmes, Seth M; Karlin, Jennifer; Stonington, Scott D; Gottheil, Diane L

2017-03-21

While several articles on MD-PhD trainees in the basic sciences have been published in the past several years, very little research exists on physician-investigators in the social sciences and humanities. However, the numbers of MD-PhDs training in these fields and the number of programs offering training in these fields are increasing, particularly within the US. In addition, accountability for the public funding for MD-PhD programs requires knowledge about this growing population of trainees and their career trajectories. The aim of this paper is to describe the first cohorts of MD-PhDs in the social sciences and humanities, to characterize their training and career paths, and to better understand their experiences of training and subsequent research and practice. This paper utilizes a multi-pronged recruitment method and novel survey instrument to examine an understudied population of MD-PhD trainees in the social sciences and humanities, many of whom completed both degrees without formal programmatic support. The survey instrument was designed to collect demographic, training and career trajectory data, as well as experiences of and perspectives on training and career. It describes their routes to professional development, characterizes obstacles to and predictors of success, and explores career trends. The average length of time to complete both degrees was 9 years. The vast majority (90%) completed a clinical residency, almost all (98%) were engaged in research, the vast majority (88%) were employed in academic institutions, and several others (9%) held leadership positions in national and international health organizations. Very few (4%) went into private practice. The survey responses supply recommendations for supporting current trainees as well as areas for future research. In general, MD-PhDs in the social sciences and humanities have careers that fit the goals of agencies providing public funding for training physician-investigators: they are involved in mutually-informative medical research, clinical practice, and teaching - working to improve our responses to the social, cultural, and political determinants of health and health care. These findings provide strong evidence for continued and improved funding and programmatic support for MD-PhD trainees in the social sciences and humanities.

Low-Calorie Vegetarian Versus Mediterranean Diets for Reducing Body Weight and Improving Cardiovascular Risk Profile: CARDIVEG Study (Cardiovascular Prevention With Vegetarian Diet).

PubMed

Sofi, Francesco; Dinu, Monica; Pagliai, Giuditta; Cesari, Francesca; Gori, Anna Maria; Sereni, Alice; Becatti, Matteo; Fiorillo, Claudia; Marcucci, Rossella; Casini, Alessandro

2018-03-13

Only a few randomized dietary intervention studies that investigated the effects of lacto-ovo vegetarian diet (Vd) in clinically healthy omnivorous subjects are available. We randomly assigned to overweight omnivores with a low-to-moderate cardiovascular risk profile a low-calorie Vd compared with a low-calorie Mediterranean diet (MD), each lasting 3 months, with a crossover design. The primary outcome was the difference in body weight, body mass index, and fat mass changes between the 2 groups. Secondary outcomes were differences in circulating cardiovascular disease risk parameters changes between the 2 groups. One hundred eighteen subjects (mean age: 51.1 years, females: 78%) were enrolled. The total participation rate at the end of the study was 84.7%. No differences between the 2 diets in body weight were observed, as reported by similar and significant reductions obtained by both Vd (-1.88 kg) and MD (-1.77 kg). Similar results were observed for body mass index and fat mass. In contrast, significant differences between the 2 interventions were obtained for low-density lipoprotein cholesterol, triglycerides, and vitamin B 12 levels. The difference between the Vd and MD groups, in terms of end-of-diet values, was recorded at 9.10 mg/dL for low-density lipoprotein cholesterol ( P =0.01), 12.70 mg/dL for triglycerides ( P <0.01), and 32.32 pg/mL for vitamin B 12 ( P <0.01). Finally, no significant difference was found between Vd and MD interventions in oxidative stress markers and inflammatory cytokines, except for interleukin-17, which improved only in the MD group. Forty-six participants during the Vd period and 35 during the MD period reached the target values for ≥1 cardiovascular risk factor. Both Vd and MD were effective in reducing body weight, body mass index, and fat mass, with no significant differences between them. However, Vd was more effective in reducing low-density lipoprotein cholesterol levels, whereas MD led to a greater reduction in triglyceride levels. URL: https://www.clinicaltrials.gov. Unique identifier: NCT02641834. © 2018 American Heart Association, Inc.

Balance and mobility training at home using Wii Fit in children with cerebral palsy: a feasibility study

PubMed Central

Ada, Louise; Lee, Shin-Da

2018-01-01

Objectives To investigate whether balance and mobility training at home using Wii Fit is feasible and can provide clinical benefits. Design Single-group, pre–post intervention study. Setting Participants’ home. Participants 20 children with cerebral palsy (6–12 years). Intervention Participants undertook 8 weeks of home-based Wii Fit training in addition to usual care. Main measures Feasibility was determined by adherence, performance, acceptability and safety. Clinical outcomes were strength, balance, mobility and participation measured at baseline (preintervention) and 8 weeks (postintervention). Results The training was feasible with 99% of training completed; performance on all games improved; parents understood the training (4/5), it did not interfere in life (3.8/5), was challenging (3.9/5) and would recommend it (3.9/5); and there were no injurious falls. Strength increased in dorsiflexors (Mean Difference (MD) 2.2 N m, 95% CI 1.1 to 3.2, p<0.001), plantarflexors (MD 2.2 N m, 95% CI 1.3 to 3.1, p<0.001) and quadriceps (MD 7.8 N m, 95% CI 5.2 to 10.5, p<0.001). Preferred walking speed increased (MD 0.25 m/s, 95% CI 0.09 to 0.41, p<0.01), fast speed increased (MD 0.24 m/s, 95% CI 0.13 to 0.35, p<0.001) and distance over 6 min increased (MD 28 m, 95% CI 10 to 45, p<0.01). Independence in participation increased (MD 1.4 out of 40, 95% CI 0.0 to 2.8, p=0.04). Conclusions Balance and mobility training at home using Wii Fit was feasible and safe and has the potential to improve strength and mobility, suggesting that a randomised trial is warranted. Trial registration number ACTRN12616001362482. PMID:29764871

Balance and mobility training at home using Wii Fit in children with cerebral palsy: a feasibility study.

PubMed

Chiu, Hsiu-Ching; Ada, Louise; Lee, Shin-Da

2018-05-15

To investigate whether balance and mobility training at home using Wii Fit is feasible and can provide clinical benefits. Single-group, pre-post intervention study. Participants' home. 20 children with cerebral palsy (6-12 years). Participants undertook 8 weeks of home-based Wii Fit training in addition to usual care. Feasibility was determined by adherence, performance, acceptability and safety. Clinical outcomes were strength, balance, mobility and participation measured at baseline (preintervention) and 8 weeks (postintervention). The training was feasible with 99% of training completed; performance on all games improved; parents understood the training (4/5), it did not interfere in life (3.8/5), was challenging (3.9/5) and would recommend it (3.9/5); and there were no injurious falls. Strength increased in dorsiflexors (Mean Difference (MD) 2.2 N m, 95% CI 1.1 to 3.2, p<0.001), plantarflexors (MD 2.2 N m, 95% CI 1.3 to 3.1, p<0.001) and quadriceps (MD 7.8 N m, 95% CI 5.2 to 10.5, p<0.001). Preferred walking speed increased (MD 0.25 m/s, 95% CI 0.09 to 0.41, p<0.01), fast speed increased (MD 0.24 m/s, 95% CI 0.13 to 0.35, p<0.001) and distance over 6 min increased (MD 28 m, 95% CI 10 to 45, p<0.01). Independence in participation increased (MD 1.4 out of 40, 95% CI 0.0 to 2.8, p=0.04). Balance and mobility training at home using Wii Fit was feasible and safe and has the potential to improve strength and mobility, suggesting that a randomised trial is warranted. ACTRN12616001362482. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Expression microdissection adapted to commercial laser dissection instruments

PubMed Central

Hanson, Jeffrey C; Tangrea, Michael A; Kim, Skye; Armani, Michael D; Pohida, Thomas J; Bonner, Robert F; Rodriguez-Canales, Jaime; Emmert-Buck, Michael R

2016-01-01

Laser-based microdissection facilitates the isolation of specific cell populations from clinical or animal model tissue specimens for molecular analysis. Expression microdissection (xMD) is a second-generation technology that offers considerable advantages in dissection capabilities; however, until recently the method has not been accessible to investigators. This protocol describes the adaptation of xMD to commonly used laser microdissection instruments and to a commercially available handheld laser device in order to make the technique widely available to the biomedical research community. The method improves dissection speed for many applications by using a targeting probe for cell procurement in place of an operator-based, cell-by-cell selection process. Moreover, xMD can provide improved dissection precision because of the unique characteristics of film activation. The time to complete the protocol is highly dependent on the target cell population and the number of cells needed for subsequent molecular analysis. PMID:21412274

General practitioners' management of mental disorders: a rewarding practice with considerable obstacles.

PubMed

Fleury, Marie-Josée; Imboua, Armelle; Aubé, Denise; Farand, Lambert; Lambert, Yves

2012-03-16

Primary care improvement is the cornerstone of current reforms. Mental disorders (MDs) are a leading cause of morbidity worldwide and widespread in industrialised countries. MDs are treated mainly in primary care by general practitioners (GPs), even though the latter ability to detect, diagnose, and treat patients with MDs is often considered unsatisfactory. This article examines GPs' management of MDs in an effort to acquire more information regarding means by which GPs deal with MD cases, impact of such cases on their practices, factors that enable or hinder MD management, and patient-management strategies. This study employs a mixed-method approach with emphasis on qualitative investigation. Based on a previous survey of 398 GPs in Quebec, Canada, 60 GPs representing a variety of practice settings were selected for further study. A 10-minute-long questionnaire comprising 27 items was administered, and 70-minute-long interviews were conducted. Quantitative (SPSS) and qualitative (NVivo) analyses were performed. At least 20% of GP visits were MD-related. GPs were comfortable managing common MDs, but not serious MDs. GPs' based their treatment of MDs on pharmacotherapy, support therapy, and psycho-education. They used clinical intuition with few clinical tools, and closely followed their patients with MDs. Practice features (salary or hourly fees payment; psycho-social teams on-site; strong informal networks), and GPs' individual characteristics (continuing medical education; exposure and interest in MDs; traits like empathy) favoured MD management. Collaboration with psychologists and psychiatrists was considered key to good MD management. Limited access to specialists, system fragmentation, and underdeveloped group practice and shared-care models were impediments. MD management was seen as burdensome because it required more time, flexibility, and emotional investment. Strategies exist to reduce the burden (one-problem-per-visit rule; longer time slots). GPs found MD practice rewarding as patients were seen as grateful and more complying with medical recommendations compared to other patients, generally leading to positive outcomes. To improve MD management, this study highlights the importance of extending multidisciplinary GP practice settings with salary or hourly fee payment; access to psychotherapeutic and psychiatric expertise; and case-discussion training involving local networks of GPs and MD specialists that encourage both knowledge transfer and shared care.

General practitioners' management of mental disorders: A rewarding practice with considerable obstacles

PubMed Central

2012-01-01

Background Primary care improvement is the cornerstone of current reforms. Mental disorders (MDs) are a leading cause of morbidity worldwide and widespread in industrialised countries. MDs are treated mainly in primary care by general practitioners (GPs), even though the latter ability to detect, diagnose, and treat patients with MDs is often considered unsatisfactory. This article examines GPs' management of MDs in an effort to acquire more information regarding means by which GPs deal with MD cases, impact of such cases on their practices, factors that enable or hinder MD management, and patient-management strategies. Methods This study employs a mixed-method approach with emphasis on qualitative investigation. Based on a previous survey of 398 GPs in Quebec, Canada, 60 GPs representing a variety of practice settings were selected for further study. A 10-minute-long questionnaire comprising 27 items was administered, and 70-minute-long interviews were conducted. Quantitative (SPSS) and qualitative (NVivo) analyses were performed. Results At least 20% of GP visits were MD-related. GPs were comfortable managing common MDs, but not serious MDs. GPs' based their treatment of MDs on pharmacotherapy, support therapy, and psycho-education. They used clinical intuition with few clinical tools, and closely followed their patients with MDs. Practice features (salary or hourly fees payment; psycho-social teams on-site; strong informal networks), and GPs' individual characteristics (continuing medical education; exposure and interest in MDs; traits like empathy) favoured MD management. Collaboration with psychologists and psychiatrists was considered key to good MD management. Limited access to specialists, system fragmentation, and underdeveloped group practice and shared-care models were impediments. MD management was seen as burdensome because it required more time, flexibility, and emotional investment. Strategies exist to reduce the burden (one-problem-per-visit rule; longer time slots). GPs found MD practice rewarding as patients were seen as grateful and more complying with medical recommendations compared to other patients, generally leading to positive outcomes. Conclusions To improve MD management, this study highlights the importance of extending multidisciplinary GP practice settings with salary or hourly fee payment; access to psychotherapeutic and psychiatric expertise; and case-discussion training involving local networks of GPs and MD specialists that encourage both knowledge transfer and shared care. PMID:22423592

Intestinal permeability and Ménière's disease.

PubMed

Di Berardino, F; Zanetti, D; Ciusani, E; Caccia, C; Leoni, V; De Grazia, U; Filipponi, E; Elli, L

Ménière disease (MD) is a multifactorial chronic disabling condition characterized by episodic vertigo, ear fullness, and hearing loss. MD patients often complain of aspecific gastrointestinal symptoms associated with autonomic dysregulation, frequently outweighed by the otological manifestations. Dietary modifications have been reported to improve the typical MD symptoms in some cases. Our purpose was to test the urinary levels of lactulose and mannitol (double sugar test) and the fecal calprotectin, both markers of altered intestinal permeability, in subjects with definite MD in an active and inactive stage. Twenty-six with definite unilateral MD were studied: 14 patients were symptomatic for at least 3months with moderate to severe vertigo spells and a functional level ≥4; 12 patients had been asymptomatic (no vertigo spells) for at least 3months and had a functional level=1 at the time of testing. Twenty healthy volunteers were recruited as "control group". Lactulose and mannitol absorption was significantly increased in the symptomatic M patients compared to the asymptomatic group (p<0.02 and p<0.004, respectively) and to the controls. FC were also higher than normal only in the symptomatic group. (p<0.01). An altered intestinal permeability, according to the two assays, was found only in symptomatic MD patients. The rationale for a possible relationship between MD and intestinal permeability is forwarded. The double-sugar test and FC quantification might be implemented in the MD diagnostic workup. Copyright © 2017 Elsevier Inc. All rights reserved.

Reducing phosphorus loss in tile water with managed drainage in a claypan soil.

PubMed

Nash, Patrick R; Nelson, Kelly A; Motavalli, Peter P; Nathan, Manjula; Dudenhoeffer, Chris

2015-03-01

Installing subsurface tile drain systems in poorly drained claypan soils to improve corn ( L.) yields could potentially increase environmental phosphorus (P) loss through the tile drainage system. The objectives of the study were to quantify the average concentration and loss of ortho-P in tile drain water from a claypan soil and to determine whether managed subsurface drainage (MD) could reduce ortho-P loss in tile water compared with free subsurface drainage (FD). Flow-weighted ortho-P concentration in the tile water was significantly lower with MD (0.09 mg L) compared with that of FD (0.15 mg L). Ortho-P loss in the tile water of this study was reduced with MD (36 g ha) by 80% compared with FD (180 g ha). Contrary to previous research, reduced ortho-P loss observed over the 4-yr study was not solely due to the reduced amount of water drained annually (63%) with MD compared with FD. During the spring period, when flow was similar between MD and FD, the concentration of ortho-P in the tile water generally was lower with MD compared with FD, which resulted in significantly less ortho-P loss with MD. We speculate that MD's ability to conserve water during the dry summer months increased corn's uptake of water and P, which reduced the amount of P available for leaching loss in the subsequent springs. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Progress on Identifying Specific Genetic Changes in the Marek's Disease Virus Genome Associated With Attenuation Induced by Repeated In Vitro Passages

USDA-ARS?s Scientific Manuscript database

Marek’s disease (MD) vaccines have been successfully used for decades to control tumor formation induced by Marek’s disease virus (MDV), the causative agent and an oncogenic alphaherpesvirus. However, there is still a need for improved MD vaccines as none are sterilizing, and unpredictable vaccine b...

75 FR 31509 - Rescinding the Notice of Intent for an Environmental Impact Statement: Prince George's County, MD

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-03

..., DelMar Division, 10 S. Howard Street, Suite 2450, Baltimore, MD 21201, Telephone: (410) 779-7152, e-mail... Department of the Environment, and University of Maryland, is rescinding the NOI to prepare an EIS for roadway improvements which would address mobility and safety for travelers to and from the University of...

Molecular dynamics and dynamic Monte-Carlo simulation of irradiation damage with focused ion beams

NASA Astrophysics Data System (ADS)

Ohya, Kaoru

2017-03-01

The focused ion beam (FIB) has become an important tool for micro- and nanostructuring of samples such as milling, deposition and imaging. However, this leads to damage of the surface on the nanometer scale from implanted projectile ions and recoiled material atoms. It is therefore important to investigate each kind of damage quantitatively. We present a dynamic Monte-Carlo (MC) simulation code to simulate the morphological and compositional changes of a multilayered sample under ion irradiation and a molecular dynamics (MD) simulation code to simulate dose-dependent changes in the backscattering-ion (BSI)/secondary-electron (SE) yields of a crystalline sample. Recent progress in the codes for research to simulate the surface morphology and Mo/Si layers intermixing in an EUV lithography mask irradiated with FIBs, and the crystalline orientation effect on BSI and SE yields relating to the channeling contrast in scanning ion microscopes, is also presented.

Tartarus: A relativistic Green's function quantum average atom code

DOE PAGES

Gill, Nathanael Matthew; Starrett, Charles Edward

2017-06-28

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Tartarus: A relativistic Green's function quantum average atom code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gill, Nathanael Matthew; Starrett, Charles Edward

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.

PubMed

Kaus, Joseph W; Pierce, Levi T; Walker, Ross C; McCammont, J Andrew

2013-09-10

Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations in the Amber MD package. Specifically we have implemented this new approach within the more computational efficient and scalable pmemd MD engine that is included with the Amber MD package. The majority of the gain in efficiency comes from the improved design of the calculation, which includes better parallel scaling and reduction in the calculation of redundant terms. This new implementation is able to reproduce results from equivalent simulations run with the existing functionality, but at 2.5 times greater computational efficiency. This new implementation is also able to run softcore simulations at the λ end states making direct calculation of free energies more accurate, compared to the extrapolation required in the existing implementation. The updated alchemical transformation functionality will be included in the next major release of Amber (scheduled for release in Q1 2014) and will be available at http://ambermd.org, under the Amber license.

An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures

NASA Astrophysics Data System (ADS)

Antoun, Sylvie; Saghir, M. Ziad; Srinivasan, Seshasai

2018-03-01

In multicomponent liquid mixtures, the diffusion flow of chemical species can be induced by temperature gradients, which leads to a separation of the constituent components. This cross effect between temperature and concentration is known as thermodiffusion or the Ludwig-Soret effect. The performance of boundary driven non-equilibrium molecular dynamics along with the enhanced heat exchange (eHEX) algorithm was studied by assessing the thermodiffusion process in n-pentane/n-decane (nC5-nC10) binary mixtures. The eHEX algorithm consists of an extended version of the HEX algorithm with an improved energy conservation property. In addition to this, the transferable potentials for phase equilibria-united atom force field were employed in all molecular dynamics (MD) simulations to precisely model the molecular interactions in the fluid. The Soret coefficients of the n-pentane/n-decane (nC5-nC10) mixture for three different compositions (at 300.15 K and 0.1 MPa) were calculated and compared with the experimental data and other MD results available in the literature. Results of our newly employed MD algorithm showed great agreement with experimental data and a better accuracy compared to other MD procedures.

Comparing the Ability of Enhanced Sampling Molecular Dynamics Methods To Reproduce the Behavior of Fluorescent Labels on Proteins.

PubMed

Walczewska-Szewc, Katarzyna; Deplazes, Evelyne; Corry, Ben

2015-07-14

Adequately sampling the large number of conformations accessible to proteins and other macromolecules is one of the central challenges in molecular dynamics (MD) simulations; this activity can be difficult, even for relatively simple systems. An example where this problem arises is in the simulation of dye-labeled proteins, which are now being widely used in the design and interpretation of Förster resonance energy transfer (FRET) experiments. In this study, MD simulations are used to characterize the motion of two commonly used FRET dyes attached to an immobilized chain of polyproline. Even in this simple system, the dyes exhibit complex behavior that is a mixture of fast and slow motions. Consequently, very long MD simulations are required to sufficiently sample the entire range of dye motion. Here, we compare the ability of enhanced sampling methods to reproduce the behavior of fluorescent labels on proteins. In particular, we compared Accelerated Molecular Dynamics (AMD), metadynamics, Replica Exchange Molecular Dynamics (REMD), and High Temperature Molecular Dynamics (HTMD) to equilibrium MD simulations. We find that, in our system, all of these methods improve the sampling of the dye motion, but the most significant improvement is achieved using REMD.

Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package

PubMed Central

Pierce, Levi T.; Walker, Ross C.; McCammont, J. Andrew

2013-01-01

Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations in the Amber MD package. Specifically we have implemented this new approach within the more computational efficient and scalable pmemd MD engine that is included with the Amber MD package. The majority of the gain in efficiency comes from the improved design of the calculation, which includes better parallel scaling and reduction in the calculation of redundant terms. This new implementation is able to reproduce results from equivalent simulations run with the existing functionality, but at 2.5 times greater computational efficiency. This new implementation is also able to run softcore simulations at the λ end states making direct calculation of free energies more accurate, compared to the extrapolation required in the existing implementation. The updated alchemical transformation functionality will be included in the next major release of Amber (scheduled for release in Q1 2014) and will be available at http://ambermd.org, under the Amber license. PMID:24185531

Wheelchair tiedown and occupant restraint practices in paratransit vehicles

PubMed Central

Smalley, Craig

2018-01-01

The purpose of this study was to characterize wheelchair tiedown and occupant restraint system (WTORS) usage in paratransit vehicles based on observations of wheelchair and scooter (wheeled mobility devices, collectively, “WhMD”) passenger trips. A retrospective review of on-board video monitoring recordings of WhMD trips was conducted. Four hundred seventy-five video recordings were collected for review and analysis. The use of all four tiedowns to secure the WhMD was observed more frequently for power WhMDs (82%) and manual WhMDs (80%) compared to scooters (39%), and this difference was significant (p< 0.01). Nonuse or misuse of the occupant restraint system occurred during 88% of WhMD trips, and was most frequently due to vehicle operator neglect in applying the shoulder belt. Despite the absence of incidents or injuries in this study, misuse and nonuse of WTORS potentially place WhMD seated passengers at higher risk of injury during transit. These findings support the need for improved vehicle operator training and passenger education on the proper use of WTORS and development of WTORS with improved usability and/or alternative technologies that can be automated or used independently. PMID:29304035

Efficient hybrid non-equilibrium molecular dynamics--Monte Carlo simulations with symmetric momentum reversal.

PubMed

Chen, Yunjie; Roux, Benoît

2014-09-21

Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct equilibrium probability distribution with this prescription.

Efficient hybrid non-equilibrium molecular dynamics - Monte Carlo simulations with symmetric momentum reversal

NASA Astrophysics Data System (ADS)

Chen, Yunjie; Roux, Benoît

2014-09-01

Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct equilibrium probability distribution with this prescription.

Transgenic Suppression of AGAMOUS Genes in Apple Reduces Fertility and Increases Floral Attractiveness

PubMed Central

Klocko, Amy L.; Borejsza-Wysocka, Ewa; Brunner, Amy M.; Shevchenko, Olga; Aldwinckle, Herb; Strauss, Steven H.

2016-01-01

We investigated the ability of RNA interference (RNAi) directed against two co-orthologs of AGAMOUS (AG) from Malus domestica (domestic apple, MdAG) to reduce the risks of invasiveness and provide genetic containment of transgenes, while also promoting the attractiveness of flowers for ornamental usage. Suppression of two MdAG-like genes, MdMADS15 and MdMADS22, led to the production of trees with highly showy, polypetalous flowers. These “double-flowers” had strongly reduced expression of both MdAG-like genes. Members of the two other clades within in the MdAG subfamily showed mild to moderate differences in gene expression, or were unchanged, with the level of suppression approximately proportional to the level of sequence identity between the gene analyzed and the RNAi fragment. The double-flowers also exhibited reduced male and female fertility, had few viable pollen grains, a decreased number of stigmas, and produced few viable seeds after cross-pollination. Despite these floral alterations, RNAi-AG trees with double-flowers set full-sized fruit. Suppression or mutation of apple AG-like genes appears to be a promising method for combining genetic containment with improved floral attractiveness. PMID:27500731

Molecular cloning and functional characterization of the apple sucrose transporter gene MdSUT2.

PubMed

Ma, Qi-Jun; Sun, Mei-Hong; Liu, Ya-Jing; Lu, Jing; Hu, Da-Gang; Hao, Yu-Jin

2016-12-01

Sucrose is not only the primary photosynthetic product but also the major component translocated in the phloem of economically important plant species. Sucrose transporters or carriers (SUTs or SUCs), function as sucrose/H + symporters and play a crucial role in determining the cell-to-cell distribution of sucrose throughout the entire plant. However, whether such genes are involved in responses to abiotic stress and other biological processes is largely unknown. Here, we report that MdSUT2 in apple is a homolog of the Arabidopsis vacuolar sucrose transporter AtSUT2. Ectopic expression of MdSUT2 in Arabidopsis decreased sucrose sensitivity in germination and seeding stage and increased sucrose transport activity. In addition, our results showed that MdSUT2 impacted on plant growth by accelerating vegetative growth and promoting early flowering in Arabidopsis. Overexpression of MdSUT2 significantly improved abiotic stress tolerance including NaCl, ABA, and mannitol in apple calli and Arabidopsis. Together, these findings provide evidence that the apple sucrose transporter MdSUT2 is involved in abiotic stress resistance and the regulation of plant growth and development. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Relational quality, illness interference, and partner support in Ménière's disease.

PubMed

Pyykkö, Ilmari; Manchaiah, Vinaya; Zou, Jing; Levo, Hilla; Kentala, Erna

2018-01-01

The current study aimed to better understand how patients and their significant others (SOs) cope with Menière's disease (MD). The study used a cross-sectional design and the data were collected using questionnaires. Seventy-five dyads in which one person had MD. SOs of patients with MD not only experienced activity and participation restrictions but also had positive experiences. In relational quality, the SOs reported uncertainty of their future, limited visits in noisy places, limited activities as walking, watching TV, and participating in social life. The illness interference correlated with the patients' complaints, and most significant was the problem of imbalance. The quality of life was significantly reduced in patients with MD, and the illness interference in terms of quality of life was correlated with the SOs in items related to mood and anxiety. The stress related conditions of the SOs were correlated with two positive items (e.g. alleviating the stress factor). The SOs could also identify one positive item (i.e., improved relationship). Perceptions of MD as interfering in couples' lives influence dyadic coping in unique ways. The current study identified that dyadic coping has both positive aspects and limitations as a consequence of their partner's MD.

Using design science and artificial intelligence to improve health communication: ChronologyMD case example.

PubMed

Neuhauser, Linda; Kreps, Gary L; Morrison, Kathleen; Athanasoulis, Marcos; Kirienko, Nikolai; Van Brunt, Deryk

2013-08-01

This paper describes how design science theory and methods and use of artificial intelligence (AI) components can improve the effectiveness of health communication. We identified key weaknesses of traditional health communication and features of more successful eHealth/AI communication. We examined characteristics of the design science paradigm and the value of its user-centered methods to develop eHealth/AI communication. We analyzed a case example of the participatory design of AI components in the ChronologyMD project intended to improve management of Crohn's disease. eHealth/AI communication created with user-centered design shows improved relevance to users' needs for personalized, timely and interactive communication and is associated with better health outcomes than traditional approaches. Participatory design was essential to develop ChronologyMD system architecture and software applications that benefitted patients. AI components can greatly improve eHealth/AI communication, if designed with the intended audiences. Design science theory and its iterative, participatory methods linked with traditional health communication theory and methods can create effective AI health communication. eHealth/AI communication researchers, developers and practitioners can benefit from a holistic approach that draws from theory and methods in both design sciences and also human and social sciences to create successful AI health communication. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

NASA Astrophysics Data System (ADS)

Beckman, Robert A.; Moreland, David; Louise-May, Shirley; Humblet, Christine

2006-05-01

Nuclear magnetic resonance (NMR) provides structural and dynamic information reflecting an average, often non-linear, of multiple solution-state conformations. Therefore, a single optimized structure derived from NMR refinement may be misleading if the NMR data actually result from averaging of distinct conformers. It is hypothesized that a conformational ensemble generated by a valid molecular dynamics (MD) simulation should be able to improve agreement with the NMR data set compared with the single optimized starting structure. Using a model system consisting of two sequence-related self-complementary ribonucleotide octamers for which NMR data was available, 0.3 ns particle mesh Ewald MD simulations were performed in the AMBER force field in the presence of explicit water and counterions. Agreement of the averaged properties of the molecular dynamics ensembles with NMR data such as homonuclear proton nuclear Overhauser effect (NOE)-based distance constraints, homonuclear proton and heteronuclear 1H-31P coupling constant ( J) data, and qualitative NMR information on hydrogen bond occupancy, was systematically assessed. Despite the short length of the simulation, the ensemble generated from it agreed with the NMR experimental constraints more completely than the single optimized NMR structure. This suggests that short unrestrained MD simulations may be of utility in interpreting NMR results. As expected, a 0.5 ns simulation utilizing a distance dependent dielectric did not improve agreement with the NMR data, consistent with its inferior exploration of conformational space as assessed by 2-D RMSD plots. Thus, ability to rapidly improve agreement with NMR constraints may be a sensitive diagnostic of the MD methods themselves.

Draft Genome Sequence of a Novel Chitinophaga sp. Strain, MD30, Isolated from a Biofilm in an Air Conditioner Condensate Pipe

PubMed Central

Darris, Maxwell

2017-01-01

ABSTRACT Most of the 24 known Chitinophaga species were originally isolated from soils. We report the draft genome sequence of a putatively novel Chitinophaga sp. from a biofilm in an air conditioner condensate pipe. The genome comprises 7,661,303 bp in one scaffold, 5,694 predicted protein-coding sequences, and a G+C content of 47.6%. PMID:29051259

Roster of NSAP (Navy Science Assistance Program) Field Team Members, Fiscal Years 1971-1986

DTIC Science & Technology

1985-08-05

CAPTOR Evaluation Program, NSWC. Current Job/Position: Operational Requirements Analyst for a new generation of mines. Current Address: Officer in...to NSAP Field Assignment: General Engineer; combat systems engineering on new ship design concepts, NSWC. Current Job/Position: Electronic Engineer...ADDRESS 12. REPORT DATE Naval Surface Weapons Center (Code D23) 5 August 1985 10901 New Hampshire Avenue 13. NUMBER OF PAGES Silver Spring, MD 20910

Toxicity Screening of Hydrolyzed H, HD, and HT using the Bioluminescent Marine Bacterium, Vibrio Fischeri, by Means of Microtox Assay

DTIC Science & Technology

2006-01-01

PERFORMING ORGANIZATION REPORT DIR, ECBC, ATTN: AMSRD-ECB-RT- TE /AMSRD-ECB-RT-TV, NUMBER APG, MD 21010-5424 ECBC-TR-460 9. SPONSORING / MONITORING AGENCY...Johnson a. REPORT b. ABSTRACT c . THIS PAGE 19b. TELEPHONE NUMBER (include area code) U U U UL 13 (410) 436-2914 Standard Form 298 (Rev. 8-98) Prescribed...8 4. D ISC USSIO N

The Concept of Fit in Contingency Theory.

DTIC Science & Technology

1984-11-01

Research Center San Diego, CA 92152 Psychology Department Naval Regional Medical Center San Diego, CA 92134 Com~’arding Officer - Naval Submarine Medical ...Research Laboratory Naval Submarine Base New London, Box 900 Grotcn, CT 06249 Co~anding Officer :;ava! Aerospace Medical Resea-:ch’ Lab Naval Air...Station Pen~sacola, FEL 32508 Program Manager for Human 44 Performance (Code 44) Naval Medical R&D Command National Naval Medical Center Bethesda, MD 20014A

Epidemiological Study of Mild Tramautic Brain Injury Sequelae Cause by Blast Exposure During Operations Iraqi Freedom and Enduring Freedom

DTIC Science & Technology

2012-10-01

Principal Investigator September, 2008 20 (see: VCU sub- award) David X. Cifu, MD Co-Investigator September, 2008 5 (VCU sub-award) Jessica...proven reliability: Wechsler Test of Adult Reading (WTAR, pre- morbid IQ estimate),(Mathias, Bowden, Bigler, & Rosenfeld, 2007) Conners Continuous...II (CVLT-II) (learning and working memory),(Vanderploeg et al., 2005) Wechsler Adult Intelligence Scale III (WAIS-III) items: Digit Symbol Coding

Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code

NASA Astrophysics Data System (ADS)

Davis, Sergio; Loyola, Claudia; González, Felipe; Peralta, Joaquín

2010-12-01

Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD) code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk crystalline solids, amorphous solids and liquids, as well as non-equilibrium MD (NEMD) simulations such as shock wave propagation, projectile impacts, cluster collisions, shearing, deformation under load, heat conduction, heterogeneous melting, among others, which involve unusual MD features like non-moving atoms and walls, unstoppable atoms with constant-velocity, and external forces like electric fields. LPMD is written in C++ as a compromise between efficiency and clarity of design, and its architecture is based on separate components or plug-ins, implemented as modules which are loaded on demand at runtime. The advantage of this architecture is the ability to completely link together the desired components involved in the simulation in different ways at runtime, using a user-friendly control file language which describes the simulation work-flow. As an added bonus, the plug-in API (Application Programming Interface) makes it possible to use the LPMD components to analyze data coming from other simulation packages, convert between input file formats, apply different transformations to saved MD atomic trajectories, and visualize dynamical processes either in real-time or as a post-processing step. Individual components, such as a new potential function, a new integrator, a new file format, new properties to calculate, new real-time visualizers, and even a new algorithm for handling neighbor lists can be easily coded, compiled and tested within LPMD by virtue of its object-oriented API, without the need to modify the rest of the code. LPMD includes already several pair potential functions such as Lennard-Jones, Morse, Buckingham, MCY and the harmonic potential, as well as embedded-atom model (EAM) functions such as the Sutton-Chen and Gupta potentials. Integrators to choose include Euler (if only for demonstration purposes), Verlet and Velocity Verlet, Leapfrog and Beeman, among others. Electrostatic forces are treated as another potential function, by default using the plug-in implementing the Ewald summation method. Program summaryProgram title: LPMD Catalogue identifier: AEHG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 509 490 No. of bytes in distributed program, including test data, etc.: 6 814 754 Distribution format: tar.gz Programming language: C++ Computer: 32-bit and 64-bit workstation Operating system: UNIX RAM: Minimum 1024 bytes Classification: 7.7 External routines: zlib, OpenGL Nature of problem: Study of Statistical Mechanics and Thermodynamics of condensed matter systems, as well as kinetics of non-equilibrium processes in the same systems. Solution method: Equilibrium and non-equilibrium molecular dynamics method, Monte Carlo methods. Restrictions: Rigid molecules are not supported. Polarizable atoms and chemical bonds (proteins) either. Unusual features: The program is able to change the temperature of the simulation cell, the pressure, cut regions of the cell, color the atoms by properties, even during the simulation. It is also possible to fix the positions and/or velocity of groups of atoms. Visualization of atoms and some physical properties during the simulation. Additional comments: The program does not only perform molecular dynamics and Monte Carlo simulations, it is also able to filter and manipulate atomic configurations, read and write different file formats, convert between them, evaluate different structural and dynamical properties. Running time: 50 seconds on a 1000-step simulation of 4000 argon atoms, running on a single 2.67 GHz Intel processor.

Improved Ribbon Bridge (IRB) Prototype Transporter-Operational Test

DTIC Science & Technology

1992-05-01

Department of Defense I Commander US Army Aberdeen Proving Ground I Director, Tochnical Information ATTN, STEAP.MT-U (GE Branch) Defense Advanced... Proving Ground . MD 21005-5071 Defense Nuclear Agency ATTN-. TnL IDirector Washingtm, DC 20305 US Ballistics Research Laboratory ATIN: AMXBR-OD-ST (STINFO...Technology Laboratory Aberden Proving GOfouind MD 21005 Waerown. MA 02172.0001 DLstdbutlon-1 Commmder 1 Commander US Army Electrnics Reswtl and

76 FR 2607 - Airworthiness Directives; MD Helicopters, Inc. (MDHI) Model MD900 Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-14

... to operate at a reduced speed until you replace each tube adapter with an improved tube adapter. We... complying with paragraphs (a) through (e) of this AD, you may replace both VSCS tube adapters, P/N 500N7218-1, with airworthy VSCS tube adapters, P/N 900C2010303-101. If you install VSCS tube adapters, P/N...

Calculation of Transport Coefficients in Dense Plasma Mixtures

NASA Astrophysics Data System (ADS)

Haxhimali, T.; Cabot, W. H.; Caspersen, K. J.; Greenough, J.; Miller, P. L.; Rudd, R. E.; Schwegler, E. R.

2011-10-01

We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during the broadening of the interface between two regions each with a high concentration of either species. Here we present results for an asymmetric mixture between Ar and H. These can easily be extended to other plasma mixtures. A main motivation for this study is to develop accurate transport models that can be incorporated into the hydrodynamic codes to study hydrodynamic instabilities. We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during the broadening of the interface between two regions each with a high concentration of either species. Here we present results for an asymmetric mixture between Ar and H. These can easily be extended to other plasma mixtures. A main motivation for this study is to develop accurate transport models that can be incorporated into the hydrodynamic codes to study hydrodynamic instabilities. This work was performed under the auspices of the US Dept. of Energy by Lawrence Livermore National Security, LLC under Contract DE-AC52-07NA27344.

50 GFlops molecular dynamics on the Connection Machine 5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lomdahl, P.S.; Tamayo, P.; Groenbech-Jensen, N.

1993-12-31

The authors present timings and performance numbers for a new short range three dimensional (3D) molecular dynamics (MD) code, SPaSM, on the Connection Machine-5 (CM-5). They demonstrate that runs with more than 10{sup 8} particles are now possible on massively parallel MIMD computers. To the best of their knowledge this is at least an order of magnitude more particles than what has previously been reported. Typical production runs show sustained performance (including communication) in the range of 47--50 GFlops on a 1024 node CM-5 with vector units (VUs). The speed of the code scales linearly with the number of processorsmore » and with the number of particles and shows 95% parallel efficiency in the speedup.« less

Replica Exchange Molecular Dynamics in the Age of Heterogeneous Architectures

NASA Astrophysics Data System (ADS)

Roitberg, Adrian

2014-03-01

The rise of GPU-based codes has allowed MD to reach timescales only dreamed of only 5 years ago. Even within this new paradigm there is still need for advanced sampling techniques. Modern supercomputers (e.g. Blue Waters, Titan, Keeneland) have made available to users a significant number of GPUS and CPUS, which in turn translate into amazing opportunities for dream calculations. Replica-exchange based methods can optimally use tis combination of codes and architectures to explore conformational variabilities in large systems. I will show our recent work in porting the program Amber to GPUS, and the support for replica exchange methods, where the replicated dimension could be Temperature, pH, Hamiltonian, Umbrella windows and combinations of those schemes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pang, Yuan-Ping, E-mail: pang@mayo.edu

Highlights: • Reducing atomic masses by 10-fold vastly improves sampling in MD simulations. • CLN025 folded in 4 of 10 × 0.5-μs MD simulations when masses were reduced by 10-fold. • CLN025 folded as early as 96.2 ns in 1 of the 4 simulations that captured folding. • CLN025 did not fold in 10 × 0.5-μs MD simulations when standard masses were used. • Low-mass MD simulation is a simple and generic sampling enhancement technique. - Abstract: CLN025 is one of the smallest fast-folding proteins. Until now it has not been reported that CLN025 can autonomously fold to its nativemore » conformation in a classical, all-atom, and isothermal–isobaric molecular dynamics (MD) simulation. This article reports the autonomous and repeated folding of CLN025 from a fully extended backbone conformation to its native conformation in explicit solvent in multiple 500-ns MD simulations at 277 K and 1 atm with the first folding event occurring as early as 66.1 ns. These simulations were accomplished by using AMBER forcefield derivatives with atomic masses reduced by 10-fold on Apple Mac Pros. By contrast, no folding event was observed when the simulations were repeated using the original AMBER forcefields of FF12SB and FF14SB. The results demonstrate that low-mass MD simulation is a simple and generic technique to enhance configurational sampling. This technique may propel autonomous folding of a wide range of miniature proteins in classical, all-atom, and isothermal–isobaric MD simulations performed on commodity computers—an important step forward in quantitative biology.« less

Summary of the 2016 Partners Against Mortality in Epilepsy (PAME) Conference.

PubMed

2016-01-01

Authors: Kevin D Graber, MD, Jeffrey Buchhalter, MD, PhD, Elson So, MD, Rainer Surges, MD, Detlev Boison, PhD, Franck Kalume, PhD, Cyndi Wright, Brian Gehlbach, MD, Jeff Noebels, MD, PhD, Vicky Whittemore, PhD, Elizabeth J. Donner, MD, MSc, Tom Stanton, MPP, Henry Smithson, MD, Jane Hanna, Masud Seyal, MD, PhD, Philippe Ryvlin, MD, PhD The third biannual Partners Against Mortality in Epilepsy (PAME) conference was held in Alexandria, VA from June 23-26, 2016. This was an intimate meeting of clinical and basic scientists, clinicians, people affected by Sudden Unexpected Death in Epilepsy Patients (SUDEP) in a loved one, people living with epilepsy and patient advocate organizations. Plenary sessions have been summarized by moderators, including: 1) Mortality in people with epilepsy: epidemiology and surveillance. 2) Mortality in children. 3) What do we know about the factors that predispose certain people to die from a seizure? 4) What are the events that occur during and after a seizure that cause a death in SUDEP? 5) What are the options for prevention now and in the future? 6) Advocacy perspectives: how can we speed up awareness and prevention? 7) Updates and discussion on select programs in mortality research. Breakout sessions allowed for a more focused audience. Those summarized here are: Frequent non-SUDEP causes of mortality in people with epilepsy; Mechanisms of SUDEP; Lessons learned in grief and how to better support families; Future directions for research to impact prevention; and How do we improve SUDEP risk disclosure? While significant progress has been made with review of human mortality in epilepsy and study of animal models, this meeting emphasized the need for: better understandings of the epidemiology of SUDEP, advances in the understandings of mechanisms, continued search for biomarkers and preventative measures, patient education, increased awareness, continued advocacy for patient and family support and research funding.

Molecular dynamics simulations and novel drug discovery.

PubMed

Liu, Xuewei; Shi, Danfeng; Zhou, Shuangyan; Liu, Hongli; Liu, Huanxiang; Yao, Xiaojun

2018-01-01

Molecular dynamics (MD) simulations can provide not only plentiful dynamical structural information on biomacromolecules but also a wealth of energetic information about protein and ligand interactions. Such information is very important to understanding the structure-function relationship of the target and the essence of protein-ligand interactions and to guiding the drug discovery and design process. Thus, MD simulations have been applied widely and successfully in each step of modern drug discovery. Areas covered: In this review, the authors review the applications of MD simulations in novel drug discovery, including the pathogenic mechanisms of amyloidosis diseases, virtual screening and the interaction mechanisms between drugs and targets. Expert opinion: MD simulations have been used widely in investigating the pathogenic mechanisms of diseases caused by protein misfolding, in virtual screening, and in investigating drug resistance mechanisms caused by mutations of the target. These issues are very difficult to solve by experimental methods alone. Thus, in the future, MD simulations will have wider application with the further improvement of computational capacity and the development of better sampling methods and more accurate force fields together with more efficient analysis methods.

Quality assessment in head and neck oncologic surgery in a Brazilian cancer center compared with MD Anderson Cancer Center benchmarks.

PubMed

Lira, Renan Bezerra; de Carvalho, André Ywata; de Carvalho, Genival Barbosa; Lewis, Carol M; Weber, Randal S; Kowalski, Luiz Paulo

2016-07-01

Quality assessment is a major tool for evaluation of health care delivery. In head and neck surgery, the University of Texas MD Anderson Cancer Center (MD Anderson) has defined quality standards by publishing benchmarks. We conducted an analysis of 360 head and neck surgeries performed at the AC Camargo Cancer Center (AC Camargo). The procedures were stratified into low-acuity procedures (LAPs) or high-acuity procedures (HAPs) and outcome indicators where compared to MD Anderson benchmarks. In the 360 cases, there were 332 LAPs (92.2%) and 28 HAPs (7.8%). Patients with any comorbid condition had a higher incidence of negative outcome indicators (p = .005). In the LAPs, we achieved the MD Anderson benchmarks in all outcome indicators. In HAPs, the rate of surgical site infection and length of hospital stay were higher than what is established by the benchmarks. Quality assessment of head and neck surgery is possible and should be disseminated, improving effectiveness in health care delivery. © 2015 Wiley Periodicals, Inc. Head Neck 38: 1002-1007, 2016. © 2015 Wiley Periodicals, Inc.

SEARCH FOR GAMMA RAYS ABOVE 100 TeV FROM THE CRAB NEBULA WITH THE TIBET AIR SHOWER ARRAY AND THE 100 m{sup 2} MUON DETECTOR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Amenomori, M.; Bi, X. J.; Chen, W. Y.

2015-11-10

A 100 m{sup 2} muon detector (MD) was successfully constructed under the existing Tibet air shower (AS) array in the late fall of 2007. The sensitivity of the Tibet AS array to cosmic gamma rays can be improved by selecting muon-poor events with the MD. Our MC simulation of the MD response reasonably agrees with the experimental data in terms of the charge distribution for one-muon events and the background rejection power. Using the data collected by the Tibet AS array and the 100 m{sup 2} MD taken from 2008 March to 2010 February, we search for continuous gamma-ray emissionmore » from the Crab Nebula above ∼100 TeV. No significant excess is found, and the most stringent upper limit is obtained above 140 TeV.« less

Role of Molecular Dynamics and Related Methods in Drug Discovery.

PubMed

De Vivo, Marco; Masetti, Matteo; Bottegoni, Giovanni; Cavalli, Andrea

2016-05-12

Molecular dynamics (MD) and related methods are close to becoming routine computational tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and entropic effects. This allows a more accurate estimate of the thermodynamics and kinetics associated with drug-target recognition and binding, as better algorithms and hardware architectures increase their use. Here, we review the theoretical background of MD and enhanced sampling methods, focusing on free-energy perturbation, metadynamics, steered MD, and other methods most consistently used to study drug-target binding. We discuss unbiased MD simulations that nowadays allow the observation of unsupervised ligand-target binding, assessing how these approaches help optimizing target affinity and drug residence time toward improved drug efficacy. Further issues discussed include allosteric modulation and the role of water molecules in ligand binding and optimization. We conclude by calling for more prospective studies to attest to these methods' utility in discovering novel drug candidates.

Draft Genome Sequence of a Novel Chitinophaga sp. Strain, MD30, Isolated from a Biofilm in an Air Conditioner Condensate Pipe.

PubMed

Wan, Xuehua; Darris, Maxwell; Hou, Shaobin; Donachie, Stuart P

2017-10-19

Most of the 24 known Chitinophaga species were originally isolated from soils. We report the draft genome sequence of a putatively novel Chitinophaga sp. from a biofilm in an air conditioner condensate pipe. The genome comprises 7,661,303 bp in one scaffold, 5,694 predicted protein-coding sequences, and a G+C content of 47.6%. Copyright © 2017 Wan et al.

Modular Unix(Trade Name)-Based Vulnerability Estimation Suite (MUVES) analyst’s Guide

DTIC Science & Technology

1991-12-01

Memorandum Report No. 1542, February 1964. [201 Steven B. Segletes, "A Model of the Effects of Transverse Velocity on ’the Penetration of a Shaped...Redstone Arsenal, AL 35898-5000 (Dr. Steven Carter) 220 Seventh Street, NE 1 Commander Charlottesville, VA 22901-5396. US Army Missile Command ATTN: AMSMI...Betbesda, MD 20084-5000 I University of DaytonDavid Taylor Research Center Graduate Engineering and Research ATTN: Steven L. Cohen Kettering Lab 262 Code

Medical Logistics in a New Threater of Operations: An Operation Iraqi Freedom Case Study

DTIC Science & Technology

2006-05-25

Illinois Press, 2001. Fry, William , Colonel, Interview by author on 23 January 2006. Fort Detrick, MD. Fuson, Jack C . Transportation and Logistics...PERSON ABSTRACT OF PAGES REPORT b. ABSTRACT c . THIS PAGE 19B. TELEPHONE. NUMBER (Include area code) (U) 72 (913) 758-3300 (U) (U) (U) Standard...Colonel George C . Thorpe wrote in 1917 in his groundbreaking study of logistics, Pure Logistics: The Science of War Preparation, “history repeats

Airbreathing Propulsion for Missiles and Projectiles (Propulsion Aerobie des Missiles et Projectiles)

DTIC Science & Technology

1992-09-01

of external (A0/Al) and internal (A2 /Al) almost linear with Md.. This is to be expected contraction. However, the maximum contraction since A,/Ai...dans la formulation titude maximale est 6levde. (additif m~tallique, charge hydrocarbon~e, granulom ~trie du perchiorate d’ammonium). Llutilisation de...Oskam [61 demonstrate the usefulness of linearized potential flow codes ("Panel Methods") and in Fig. S engine installation effects on the wing

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

PubMed

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

2018-01-28

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed.

Microscopic calculations of heavy-residue formation in quasielastic and deep-inelastic collisions below the Fermi energy.

NASA Astrophysics Data System (ADS)

Souliotis, G. A.; Shetty, D. V.; Galanopoulos, S.; Yennello, S. J.

2007-10-01

During the last several years we have undertaken a systematic study of heavy residues formed in quasi-elastic and deep- inelastic collisions near and below the Fermi energy [1,2]. Presently, we are exploring the possibility of extracting information on the dynamics by comparing our heavy residue data to calculations using microscopic models based on the quantum molecular dynamics approach (QMD). We have performed detailed calculations of QMD type using the recent version of the constrained molecular dynamics code CoMD of M. Papa [3]. CoMD is especially designed for reactions near the Fermi energy. It implements an effective interaction with a nuclear-matter compressibility of K=200 (soft EOS) with several forms of the density dependence of the nucleon-nucleon symmetry potential. CoMD imposes a constraint in the phase space occupation for each nucleon, thus restoring the Pauli principle at each time step of the collision. Results of the calculations and comparisons with our residue data will be presented and discussed in detail. [1] G.A. Souliotis et al., Phys. Rev. Lett. 91, 022701 (2003); Nucl. Instrum. Methods B 204 166 (2003). [2] G.A. Souliotis et al., Phys. Lett. B 588, 35 (2004). [3] M. Papa et al., Phys. Rev. C 64, 024612 (2001).

Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions

PubMed Central

Marinelli, Fabrizio; Faraldo-Gómez, José D.

2015-01-01

We introduce an enhanced-sampling method for molecular dynamics (MD) simulations referred to as ensemble-biased metadynamics (EBMetaD). The method biases a conventional MD simulation to sample a molecular ensemble that is consistent with one or more probability distributions known a priori, e.g., experimental intramolecular distance distributions obtained by double electron-electron resonance or other spectroscopic techniques. To this end, EBMetaD adds an adaptive biasing potential throughout the simulation that discourages sampling of configurations inconsistent with the target probability distributions. The bias introduced is the minimum necessary to fulfill the target distributions, i.e., EBMetaD satisfies the maximum-entropy principle. Unlike other methods, EBMetaD does not require multiple simulation replicas or the introduction of Lagrange multipliers, and is therefore computationally efficient and straightforward in practice. We demonstrate the performance and accuracy of the method for a model system as well as for spin-labeled T4 lysozyme in explicit water, and show how EBMetaD reproduces three double electron-electron resonance distance distributions concurrently within a few tens of nanoseconds of simulation time. EBMetaD is integrated in the open-source PLUMED plug-in (www.plumed-code.org), and can be therefore readily used with multiple MD engines. PMID:26083917

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.

PubMed

Wall, Michael E; Van Benschoten, Andrew H; Sauter, Nicholas K; Adams, Paul D; Fraser, James S; Terwilliger, Thomas C

2014-12-16

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. Decomposition of the MD model into protein and solvent components indicates that protein-solvent interactions contribute substantially to the overall diffuse intensity. We conclude that diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.

Preparing Adolescents With Chronic Disease for Transition to Adult Care: A Technology Program

PubMed Central

Terrones, Laura; Tompane, Trevor; Dillon, Lindsay; Pian, Mark; Gottschalk, Michael; Norman, Gregory J.; Bartholomew, L. Kay

2014-01-01

BACKGROUND: Adolescents with chronic disease (ACD) must develop independent disease self-management and learn to communicate effectively with their health care team to transition from pediatric to adult-oriented health care systems. Disease-specific interventions have been implemented to aid specific ACD groups through transition. A generic approach might be effective and cost-saving. METHODS: Eighty-one ACD, aged 12 to 20 years, were recruited for a randomized clinical trial evaluating an 8-month transition intervention (MD2Me). MD2Me recipients received a 2-month intensive Web-based and text-delivered disease management and skill-based intervention followed by a 6-month review period. MD2Me recipients also had access to a texting algorithm for disease assessment and health care team contact. The intervention was applicable to adolescents with diverse chronic illnesses. Controls received mailed materials on general health topics. Disease management, health-related self-efficacy, and health assessments were performed at baseline and at 2 and 8 months. Frequency of patient-initiated communications was recorded over the study period. Outcomes were analyzed according to assigned treatment group over time. RESULTS: MD2Me recipients demonstrated significant improvements in performance of disease management tasks, health-related self-efficacy, and patient-initiated communications compared with controls. CONCLUSIONS: Outcomes in ACD improved significantly among recipients of a generic, technology-based intervention. Technology can deliver transition interventions to adolescents with diverse chronic illnesses, and a generic approach offers a cost-effective means of positively influencing transition outcomes. Further research is needed to determine whether improved short-term outcomes translate into an improved transition for ACD. PMID:24843066

Preparing adolescents with chronic disease for transition to adult care: a technology program.

PubMed

Huang, Jeannie S; Terrones, Laura; Tompane, Trevor; Dillon, Lindsay; Pian, Mark; Gottschalk, Michael; Norman, Gregory J; Bartholomew, L Kay

2014-06-01

Adolescents with chronic disease (ACD) must develop independent disease self-management and learn to communicate effectively with their health care team to transition from pediatric to adult-oriented health care systems. Disease-specific interventions have been implemented to aid specific ACD groups through transition. A generic approach might be effective and cost-saving. Eighty-one ACD, aged 12 to 20 years, were recruited for a randomized clinical trial evaluating an 8-month transition intervention (MD2Me). MD2Me recipients received a 2-month intensive Web-based and text-delivered disease management and skill-based intervention followed by a 6-month review period. MD2Me recipients also had access to a texting algorithm for disease assessment and health care team contact. The intervention was applicable to adolescents with diverse chronic illnesses. Controls received mailed materials on general health topics. Disease management, health-related self-efficacy, and health assessments were performed at baseline and at 2 and 8 months. Frequency of patient-initiated communications was recorded over the study period. Outcomes were analyzed according to assigned treatment group over time. MD2Me recipients demonstrated significant improvements in performance of disease management tasks, health-related self-efficacy, and patient-initiated communications compared with controls. Outcomes in ACD improved significantly among recipients of a generic, technology-based intervention. Technology can deliver transition interventions to adolescents with diverse chronic illnesses, and a generic approach offers a cost-effective means of positively influencing transition outcomes. Further research is needed to determine whether improved short-term outcomes translate into an improved transition for ACD. Copyright © 2014 by the American Academy of Pediatrics.

Performance Analysis of a De-correlated Modified Code Tracking Loop for Synchronous DS-CDMA System under Multiuser Environment

NASA Astrophysics Data System (ADS)

Wu, Ya-Ting; Wong, Wai-Ki; Leung, Shu-Hung; Zhu, Yue-Sheng

This paper presents the performance analysis of a De-correlated Modified Code Tracking Loop (D-MCTL) for synchronous direct-sequence code-division multiple-access (DS-CDMA) systems under multiuser environment. Previous studies have shown that the imbalance of multiple access interference (MAI) in the time lead and time lag portions of the signal causes tracking bias or instability problem in the traditional correlating tracking loop like delay lock loop (DLL) or modified code tracking loop (MCTL). In this paper, we exploit the de-correlating technique to combat the MAI at the on-time code position of the MCTL. Unlike applying the same technique to DLL which requires an extensive search algorithm to compensate the noise imbalance which may introduce small tracking bias under low signal-to-noise ratio (SNR), the proposed D-MCTL has much lower computational complexity and exhibits zero tracking bias for the whole range of SNR, regardless of the number of interfering users. Furthermore, performance analysis and simulations based on Gold codes show that the proposed scheme has better mean square tracking error, mean-time-to-lose-lock and near-far resistance than the other tracking schemes, including traditional DLL (T-DLL), traditional MCTL (T-MCTL) and modified de-correlated DLL (MD-DLL).

Linking social and built environmental factors to the health of public housing residents: a focus group study.

PubMed

Hayward, Erin; Ibe, Chidinma; Young, Jeffery Hunter; Potti, Karthya; Jones, Paul; Pollack, Craig Evan; Gudzune, Kimberly A

2015-04-10

Public housing residents have a high risk of chronic disease, which may be related to neighborhood environmental factors. Our objective was to understand how public housing residents perceive that the social and built environments might influence their health and wellbeing. We conducted focus groups of residents from a low-income public housing community in Baltimore, MD to assess their perceptions of health and neighborhood attributes, resources, and social structure. Focus groups were audio-recorded and transcribed verbatim. Two investigators independently coded transcripts for thematic content using editing style analysis technique. Twenty-eight residents participated in six focus groups. All were African American and the majority were women. Most had lived in public housing for more than 5 years. We identified four themes: public housing's unhealthy physical environment limits health and wellbeing, the city environment limits opportunities for healthy lifestyle choices, lack of trust in relationships contributes to social isolation, and increased neighborhood social capital could improve wellbeing. Changes in housing and city policies might lead to improved environmental health conditions for public housing residents. Policymakers and researchers may consider promoting community cohesiveness to attempt to empower residents in facilitating neighborhood change.

Sleep Disordered Breathing in Chronic SCI: A Randomized Controlled Trial of Treatment Impact on Cognition, Quality of Life, and Cardiovascular Disease

DTIC Science & Technology

2016-10-01

Cognition, Quality of Life, and Cardiovascular Disease PRINCIPAL INVESTIGATOR: Shirin Shafazand, MD, MS CONTRACTING ORGANIZATION: University of Miami...with positive airway pressure (PAP) will improve cognitive impairment, sleep quality, quality of life, and cardiovascular disease (CVD) surrogate...Randomized Controlled Trial of Treatment Impact on Cognition, Quality of Life, and Cardiovascular Disease Shirin Shafazand, MD, MS Nothing listed 12

Sac surgery results as a function of preoperative distress level.

PubMed

Tyagi, Isha; Goyal, Amit; Syal, Rajan

2006-10-01

To evaluate the postoperative status of the patients after endolymphatic sac decompression (ESD) for intractable unilateral definite Ménière's disease (MD) using the American Academy of Otolaryngology-Head and Neck Surgery (AAO-HNS) 1995 criteria and to discuss the current status of ESD in the management of MD, especially after the wide use of intratympanic administration of gentamicin for the treatment of intractable MD. Retrospective questionnaire-based analysis. Thirty-nine patients who had undergone ESD between 1996 and May 2003 at Sanjay Gandhi Post Graduate Institute of Medical Sciences, Lucknow, India, were evaluated via a set format according to AAO-HNS 1995 guidelines. Their preoperative and postoperative data were compared. We found significant improvement in functional level scales (FLSs) in 84.6%, Class A vertigo control in 82%, and improved disability outcome in 87% of cases after surgery at a median postoperative follow-up of 29 months. All the patients showing significant improvement in FLS were preoperatively in scale 4 or more, and all the patients whose treatment failed were in scale 3 or less. We recommend continued use of ESD in indicated patients. We found a positive relation between preoperative distress level of the patient and postoperative improvement in FLSs; any such relationship should be investigated with a larger sample.

Variability in colonization of arbuscular mycorrhizal fungi and its effect on mycorrhizal dependency of improved and unimproved soybean cultivars.

PubMed

Salloum, M S; Guzzo, M C; Velazquez, M S; Sagadin, M B; Luna, C M

2016-12-01

Breeding selection of germplasm under fertilized conditions may reduce the frequency of genes that promote mycorrhizal associations. This study was developed to compare variability in mycorrhizal colonization and its effect on mycorrhizal dependency (MD) in improved soybean genotypes (I-1 and I-2) with differential tolerance to drought stress, and in unimproved soybean genotypes (UI-3 and UI-4). As inoculum, a mixed native arbuscular mycorrhizal fungi (AMF) was isolated from soybean roots, showing spores mostly of the species Funneliformis mosseae. At 20 days, unimproved genotypes followed by I-2, showed an increase in arbuscule formation, but not in I-1. At 40 days, mycorrhizal plants showed an increase in nodulation, this effect being more evident in unimproved genotypes. Mycorrhizal dependency, evaluated as growth and biochemical parameters from oxidative stress was increased in unimproved and I-2 since 20 days, whereas in I-1, MD increased at 40 days. We cannot distinguish significant differences in AMF colonization and MD between unimproved and I-2. However, variability among improved genotypes was observed. Our results suggest that selection for improved soybean genotypes with good and rapid AMF colonization, particularly high arbuscule/hyphae ratio could be a useful strategy for the development of genotypes that optimize AMF contribution to cropping systems.

Quasi-coarse-grained dynamics: modelling of metallic materials at mesoscales

NASA Astrophysics Data System (ADS)

Dongare, Avinash M.

2014-12-01

A computationally efficient modelling method called quasi-coarse-grained dynamics (QCGD) is developed to expand the capabilities of molecular dynamics (MD) simulations to model behaviour of metallic materials at the mesoscales. This mesoscale method is based on solving the equations of motion for a chosen set of representative atoms from an atomistic microstructure and using scaling relationships for the atomic-scale interatomic potentials in MD simulations to define the interactions between representative atoms. The scaling relationships retain the atomic-scale degrees of freedom and therefore energetics of the representative atoms as would be predicted in MD simulations. The total energetics of the system is retained by scaling the energetics and the atomic-scale degrees of freedom of these representative atoms to account for the missing atoms in the microstructure. This scaling of the energetics renders improved time steps for the QCGD simulations. The success of the QCGD method is demonstrated by the prediction of the structural energetics, high-temperature thermodynamics, deformation behaviour of interfaces, phase transformation behaviour, plastic deformation behaviour, heat generation during plastic deformation, as well as the wave propagation behaviour, as would be predicted using MD simulations for a reduced number of representative atoms. The reduced number of atoms and the improved time steps enables the modelling of metallic materials at the mesoscale in extreme environments.

Improvement of activated sludge dewaterability by humus soil induced bioflocculation.

PubMed

Choi, Young-Gyun; Kim, Seong-Hong; Kim, Hee-Jun; Kim, Gyu Dong; Chung, Tai-Hak

2004-01-01

Effects of humus soil particles on the dewaterability of activated sludge were investigated. Cations leaching increased proportionally with the dosage of humus soil, and the leaching was not significant after 2 h. Divalent cations, Ca2+ and Mg2+, leaching from the humus soil played an important role in improving dewaterability of the biological sludge. On the contrary, dewaterability was not affected or slightly deteriorated by the monovalent cations, K+ and Na+ leached from the humus soil. Improvement in dewaterability of the sludge by addition of humus soil was higher than that of equivalent cations mixture. It seemed that the decrease of supracolloidal bio-particles (1 to 100 microm in diameter) resulted in diminishing of the blinding effect on cake and filter medium. SRF (specific resistance to filtration) of the humus soil added sludge varied in parallel with the M/D (monovalent to divalent cation) ratio, and the M/D ratio could be utilized as a useful tool for evaluation of the sludge dewatering characteristics. Long-term effects of humus soil on the improvement of activated sludge dewaterability were clearly identified by continuous operation results of a bench-scale MLE (Modified Ludzack Ettinger) system combined with a humus soil contactor. On the other hand, dewaterability of the control sludge was only slightly improved by a decrease in M/D ratio of the wastewater influent.

Safety and efficacy of rasagiline in addition to levodopa for the treatment of idiopathic Parkinson's disease: a meta-analysis of randomised controlled trials.

PubMed

Cai, Jiang-Ping; Chen, Wan-Jin; Lin, Yu; Cai, Bin; Wang, Ning

2015-01-01

To assess the safety and efficacy of rasagiline for the treatment of Parkinson's disease (PD) among individuals currently receiving levodopa. A systematic literature search was conducted to identify randomised controlled trials (RCT) comparing rasagiline with placebo/no treatment in individuals with PD currently receiving levodopa. Outcome measures included improvement in motor functions; symptomatic improvement; improvement in quality of life; adverse effects. Random-effect meta-analytical techniques were conducted for the outcome measure and subgroup analyses. Three RCTs were included (n = 1002). The results showed significantly greater improvements in daily 'on' time without dyskinesia in levodopa-treated participants with idiopathic PD receiving 1 mg/day rasagiline compared to placebo (n = 712, 2 RCTs, MD 0.80, CI 0.45 to 1.15; p < 0.00001), and significantly greater improvements in Unified Parkinson's Disease Rating Scale motor performance scores during 'on' time in participants receiving 0.5-1 mg/day rasagiline (0.5 mg/day: n = 282, MD -2.91, CI -4.59 to -1.23; p = 0.0007; 1 mg/day: n = 712, 2 RCTs, MD -2.91, CI -4.02 to -1.80; p < 0.00001). There were no significant differences in adverse effects. 0.5 to 1 mg/day rasagiline in addition to levodopa is a safe and well-tolerated combination therapy for individuals with Parkinson's disease.

Different doses of Pilates-based exercise therapy for chronic low back pain: a randomised controlled trial with economic evaluation.

PubMed

Miyamoto, Gisela Cristiane; Franco, Katherinne Ferro Moura; van Dongen, Johanna M; Franco, Yuri Rafael Dos Santos; de Oliveira, Naiane Teixeira Bastos; Amaral, Diego Diulgeroglo Vicco; Branco, Amanda Nery Castelo; da Silva, Maria Liliane; van Tulder, Maurits W; Cabral, Cristina Maria Nunes

2018-03-10

To evaluate the effectiveness and cost-utility of the addition of different doses of Pilates to an advice for non-specific chronic low back pain (NSCLBP) from a societal perspective. Randomised controlled trial with economic evaluation. Physiotherapy clinic in São Paulo, Brazil. 296 patients with NSCLBP. All patients received advice and were randomly allocated to four groups (n=74 per group): booklet group (BG), Pilates once a week (Pilates group 1, PG1), Pilates twice a week (Pilates group 2, PG2) and Pilates three times a week (Pilates group 3, PG3). Primary outcomes were pain and disability at 6-week follow-up. Compared with the BG, all Pilates groups showed significant improvements in pain (PG1, mean difference (MD)=-1.2, 95% CI -2.2 to -0.3; PG2, MD=-2.3, 95% CI -3.2 to -1.4; PG3, MD=-2.1, 95% CI -3.0 to -1.1) and disability (PG1, MD=-1.9, 95% CI -3.6 to -0.1; PG2, MD=-4.7, 95% CI -6.4 to -3.0; PG3, MD=-3.3, 95% CI -5.0 to -1.6). Among the different doses, PG2 showed significant improvements in comparison with PG1 for pain (MD=-1.1, 95% CI -2.0 to -0.1) and disability (MD=-2.8, 95% CI -4.5 to -1.1). The cost-utility analysis showed that PG3 had a 0.78 probability of being cost-effective at a willingness-to-pay of £20 000 per quality-adjusted life-year gained. Adding two sessions of Pilates exercises to advice provided better outcomes in pain and disability than advice alone for patients with NSCLBP; non-specific elements such as greater attention or expectation might be part of this effect. The cost-utility analysis showed that Pilates three times a week was the preferred option. NCT02241538, Completed. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Sex similarities and differences in risk factors for recurrence of major depression.

PubMed

van Loo, Hanna M; Aggen, Steven H; Gardner, Charles O; Kendler, Kenneth S

2017-11-27

Major depression (MD) occurs about twice as often in women as in men, but it is unclear whether sex differences subsist after disease onset. This study aims to elucidate potential sex differences in rates and risk factors for MD recurrence, in order to improve prediction of course of illness and understanding of its underlying mechanisms. We used prospective data from a general population sample (n = 653) that experienced a recent episode of MD. A diverse set of potential risk factors for recurrence of MD was analyzed using Cox models subject to elastic net regularization for males and females separately. Accuracy of the prediction models was tested in same-sex and opposite-sex test data. Additionally, interactions between sex and each of the risk factors were investigated to identify potential sex differences. Recurrence rates and the impact of most risk factors were similar for men and women. For both sexes, prediction models were highly multifactorial including risk factors such as comorbid anxiety, early traumas, and family history. Some subtle sex differences were detected: for men, prediction models included more risk factors concerning characteristics of the depressive episode and family history of MD and generalized anxiety, whereas for women, models included more risk factors concerning early and recent adverse life events and socioeconomic problems. No prominent sex differences in risk factors for recurrence of MD were found, potentially indicating similar disease maintaining mechanisms for both sexes. Course of MD is a multifactorial phenomenon for both males and females.

All That Glitters Isn't Gold--Four Steps to School Improvement.

ERIC Educational Resources Information Center

Huddle, Eugene

1987-01-01

Outlines findings from a study by the United States Department of Education's Office of Educational Research and Improvement of successful school improvement programs. The findings are categorized under four stages: initiation, initial implementation, full implementation, and institutionalization. (MD)

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schiffmann, Florian; VandeVondele, Joost, E-mail: Joost.VandeVondele@mat.ethz.ch

2015-06-28

We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filteringmore » small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.« less

Summary report on UO 2 thermal conductivity model refinement and assessment studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xiang-Yang; Cooper, Michael William Donald; Mcclellan, Kenneth James

Uranium dioxide (UO 2) is the most commonly used fuel in light water nuclear reactors and thermal conductivity controls the removal of heat produced by fission, therefore, governing fuel temperature during normal and accident conditions. The use of fuel performance codes by the industry to predict operational behavior is widespread. A primary source of uncertainty in these codes is thermal conductivity, and optimized fuel utilization may be possible if existing empirical models were replaced with models that incorporate explicit thermal conductivity degradation mechanisms during fuel burn-up. This approach is able to represent the degradation of thermal conductivity due to eachmore » individual defect type, rather than the overall burn-up measure typically used which is not an accurate representation of the chemical or microstructure state of the fuel that actually governs thermal conductivity and other properties. To generate a mechanistic thermal conductivity model, molecular dynamics (MD) simulations of UO 2 thermal conductivity including representative uranium and oxygen defects and fission products are carried out. These calculations employ a standard Buckingham type interatomic potential and a potential that combines the many-body embedded atom method potential with Morse-Buckingham pair potentials. Potential parameters for UO 2+x and ZrO 2 are developed for the latter potential. Physical insights from the resonant phonon-spin scattering mechanism due to spins on the magnetic uranium ions have been introduced into the treatment of the MD results, with the corresponding relaxation time derived from existing experimental data. High defect scattering is predicted for Xe atoms compared to that of La and Zr ions. Uranium defects reduce the thermal conductivity more than oxygen defects. For each defect and fission product, scattering parameters are derived for application in both a Callaway model and the corresponding high-temperature model typically used in fuel performance codes. The model is validated by comparison to low-temperature experimental measurements on single crystal hyper-stoichiometric UO 2+x samples and high-temperature literature data. Ongoing works include investigation of the effect of phase separation to UO 2+U 4O 9 on the low temperature thermal conductivity of UO 2+x, and modeling of thermal conductivity using the Green-Kubo method. Ultimately, this work will enable more accurate fuel performance simulations as well as extension to new fuel types and operating conditions, all of which improve the fuel economics of nuclear energy and maintain high fuel reliability and safety.« less

Use of a Metronome in Cardiopulmonary Resuscitation: A Simulation Study.

PubMed

Zimmerman, Elise; Cohen, Naiomi; Maniaci, Vincenzo; Pena, Barbara; Lozano, Juan Manuel; Linares, Marc

2015-11-01

Determine whether the use of a metronome improves chest compression rate and depth during cardiopulmonary resuscitation (CPR) on a pediatric manikin. A prospective, simulation-based, crossover, randomized controlled trial was conducted. Participants included pediatric residents, fellows, nurses, and medical students who were randomly assigned to perform chest compressions on a pediatric manikin with and without an audible metronome. Each participant performed 2 rounds of 2 minutes of chest compressions separated by a 15-minute break. A total of 155 participants performed 2 rounds of chest compressions (74 with the metronome on during the first round and 81 with the metronome on during the second round of CPR). There was a significant improvement in the mean percentage of compressions delivered within an adequate rate (90-100 compressions per minute) with the metronome on compared with off (72% vs 50%; mean difference [MD] 22%; 95% confidence interval [CI], 15% to 29%). No significant difference was noted in the mean percentage of compressions within acceptable depth (38-51 mm) (72% vs 70%; MD 2%; 95% CI, -2% to 6%). The metronome had a larger effect among medical students (73% vs 55%; MD 18%; 95% CI, 8% to 28%) and pediatric residents and fellows (84% vs 48%; MD 37%; 95% CI, 27% to 46%) but not among pediatric nurses (46% vs 48%; MD -3%; 95% CI, -19% to 14%). The rate of chest compressions during CPR can be optimized by the use of a metronome. These findings will help medical professionals comply with the American Heart Association guidelines. Copyright © 2015 by the American Academy of Pediatrics.

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

PubMed

Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

2014-07-08

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.

Molecular Dynamics Simulations, Challenges and Opportunities: A Biologist's Prospective.

PubMed

Kumari, Indu; Sandhu, Padmani; Ahmed, Mushtaq; Akhter, Yusuf

2017-08-30

Molecular dynamics (MD) is a computational technique which is used to study biomolecules in virtual environment. Each of the constituent atoms represents a particle and hence the biomolecule embodies a multi-particle mechanical system analyzed within a simulation box during MD analysis. The potential energies of the atoms are explained by a mathematical expression consisting of different forces and space parameters. There are various software and force fields that have been developed for MD studies of the biomolecules. MD analysis has unravelled the various biological mechanisms (protein folding/unfolding, protein-small molecule interactions, protein-protein interactions, DNA/RNA-protein interactions, proteins embedded in membrane, lipid-lipid interactions, drug transport etc.) operating at the atomic and molecular levels. However, there are still some parameters including torsions in amino acids, carbohydrates (whose structure is extended and not well defined like that of proteins) and single stranded nucleic acids for which the force fields need further improvement, although there are several workers putting in constant efforts in these directions. The existing force fields are not efficient for studying the crowded environment inside the cells, since these interactions involve multiple factors in real time. Therefore, the improved force fields may provide the opportunities for their wider applications on the complex biosystems in diverse cellular conditions. In conclusion, the intervention of MD in the basic sciences involving interdisciplinary approaches will be helpful for understanding many fundamental biological and physiological processes at the molecular levels that may be further applied in various fields including biotechnology, fisheries, sustainable agriculture and biomedical research. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

How are Canadian universities training and supporting undergraduate medical, physiotherapy and occupational therapy students for global health experiences in international low-resource settings?

PubMed

Bessette, Jennifer; Camden, Chantal

2016-12-27

Canadian medical (MD), physiotherapy (PT) and occupational therapy (OT) students increasingly show an interest in global health experiences (GHEs). As certain moral hazards can occur as a result of student GHEs, a growing consensus exists that universities must have an established selection process, in-depth pre-departure training (PDT), adequate onsite supervision and formal debriefing for their students. This study aimed to identify current practices in Canadian MD, PT and OT programs and discuss areas for improvement by comparing them with recommendations found in the literature. Canadian MD, PT and OT programs (n = 45) were invited to answer an online survey about their current practices for GHE support and training. The survey included 24 close-ended questions and 18 open-ended questions. Descriptive statistics and a thematic analysis were performed on the data and results were discussed in comparison with recommendations found in the literature. Twenty-three programs responded to the survey. Student selection processes varied across universities; examples included using academic performance, interviews and motivation letters. All but one MD program had mandatory PDT; content and teaching formats varied, as did training duration (2-38 hours). All but one MD program had onsite supervision; local clinicians were frequently involved. Debriefing, although not systematic, covered similar content; debriefing was variable in duration (1-8 hours). Many current practices are encouraging, but areas for improvement exist. Integrating global health content into the regular curriculum, with advanced study options for students participating in GHEs, could help universities standardize support and training.

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

PubMed Central

2015-01-01

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441

The Mediterranean diet improves hepatic steatosis and insulin sensitivity in individuals with non-alcoholic fatty liver disease.

PubMed

Ryan, Marno C; Itsiopoulos, Catherine; Thodis, Tania; Ward, Glenn; Trost, Nicholas; Hofferberth, Sophie; O'Dea, Kerin; Desmond, Paul V; Johnson, Nathan A; Wilson, Andrew M

2013-07-01

Non-alcoholic fatty liver disease (NAFLD) affects up to 30% of the population and signifies increased risk of liver fibrosis and cirrhosis, type 2 diabetes, and cardiovascular disease. Therapies are limited. Weight loss is of benefit but is difficult to maintain. We aimed at examining the effect of the Mediterranean diet (MD), a diet high in monounsaturated fatty acids, on steatosis and insulin sensitivity, using gold standard techniques. Twelve non-diabetic subjects (6 Females/6 Males) with biopsy-proven NAFLD were recruited for a randomised, cross-over 6-week dietary intervention study. All subjects undertook both the MD and a control diet, a low fat-high carbohydrate diet (LF/HCD), in random order with a 6-week wash-out period in- between. Insulin sensitivity was determined with a 3-h hyperinsulinemic-euglycemic clamp study and hepatic steatosis was assessed with localized magnetic resonance (1)H spectroscopy ((1)H-MRS). At baseline, subjects were abdominally obese with elevated fasting concentrations of glucose, insulin, triglycerides, ALT, and GGT. Insulin sensitivity at baseline was low (M=2.7 ± 1.0 mg/kg/min(-1)). Mean weight loss was not different between the two diets (p=0.22). There was a significant relative reduction in hepatic steatosis after the MD compared with the LF/HCD: 39 ± 4% versus 7 ± 3%, as measured by (1)H-MRS (p=0.012). Insulin sensitivity improved with the MD, whereas after the LF/HCD there was no change (p=0.03 between diets). Even without weight loss, MD reduces liver steatosis and improves insulin sensitivity in an insulin-resistant population with NAFLD, compared to current dietary advice. This diet should be further investigated in subjects with NAFLD. Copyright © 2013 European Association for the Study of the Liver. Published by Elsevier B.V. All rights reserved.

Clinical efficacy of photodynamic therapy adjunctive to scaling and root planing in the treatment of chronic periodontitis: A systematic review and meta-analysis.

PubMed

Xue, Dong; Tang, Lu; Bai, Yuhao; Ding, Qian; Wang, Pengcheng; Zhao, Ying

2017-06-01

To evaluate the clinical efficacy of photodynamic therapy (PDT) adjunctive to scaling and root planing (SRP) in patients with untreated chronic periodontitis based on up-to-date evidence. MEDLINE and the Cochrane Library were systematically searched to identify eligible randomized controlled trials (RCTs), supplemented by a manual literature search. Mean differences (MD) and the corresponding 95% confidence intervals (CI) of probing depth (PD) reduction and clinical attachment level (CAL) gain were synthesized. The I 2 test and Q statistics were used to determine the inter-study heterogeneity. Subgroup analysis based on smoking status was performed. Eleven RCTs with a total of 243 subjects were included. Significant improvement in PD reduction (MD=0.13, CI:0.02-0.24, p=0.02) and marginal significant improvement in CAL gain (MD=0.18, CI:-0.005-0.363, p=0.056) were observed in favor of SRP+PDT at 3months. When evaluated at 6months after baseline, the association of PDT with SRP resulted in a significant benefit in PD reduction (MD=0.40, CI:0.05-0.74, p=0.03), but not in CAL gain (MD=0.37, CI:-0.18-0.93, p=0.18). Subgroup analysis revealed that the combined therapy produced no significant improvements in PD and CAL at neither 3months nor 6months for studies with smokers. No treatment-related adverse events or side effects had been reported by the included studies. Pooled analysis suggests a short-term benefit of PDT as an adjunct to SRP in clinical outcome variables. However, evidence regarding its long-term efficacy is still insufficient and no significant effect has been confirmed in terms of CAL gain at 6months. Future clinical trials of high methodological quality are needed to establish the optimal combination of photosensitizer and laser configuration. Copyright © 2017 Elsevier B.V. All rights reserved.

What Do Electronic Health Record Vendors Reveal About Their Products: An Analysis of Vendor Websites

PubMed Central

Yeung, Natalie K; Jadad, Alejandro R

2013-01-01

Background Purchasing electronic health records (EHRs) typically follows a process in which potential adopters actively seek information, compare alternatives, and form attitudes towards the product. A potential source of information on EHRs that can be used in the process is vendor websites. It is unclear how much product information is presented on EHR vendor websites or the extent of its value during EHR purchasing decisions. Objective To explore what features of EHR systems are presented by vendors in Ontario, Canada, on their websites, and the persuasive means they use to market such systems; to compare the online information available about primary care EHR systems with that about hospital EHR systems, and with data compiled by OntarioMD, a regional certifying agency. Methods A list of EHR systems available in Ontario was created. The contents of vendor websites were analyzed. A template for data collection and organization was developed and used to collect and organize information on the vendor, website content, and EHR features. First, we mapped information on system features to categories based on a framework from the Institute of Medicine (IOM). Second, we used a grounded theory–like approach to explore information for building consumer confidence in the vendor and product, and the various persuasive strategies employed on vendor websites. All data were first coded by one researcher. A peer reviewer independently analyzed a randomly chosen subset of the websites (10 of 21; 48%) and provided feedback towards a unified coding scheme. All data were then re-coded and categorized into themes. Finally, we compared information from vendor websites and data gathered by OntarioMD. Results Vendors provided little specific product information on their websites. Only two of five acute care EHR websites (40%) and nine of 16 websites for primary care systems (56%) featured seven or all eight of the IOM components. Several vendor websites included system interface demonstrations: screenshots (six websites), public videos or slideshows (four websites), or for registered viewers only (three websites). Persuasive means used by vendors included testimonials on 14/21 (67%) websites, and directional language. Except for one free system, trial EHR versions were not available. OntarioMD provided more comprehensive information about primary care systems than the vendors’ websites. Of 14 points of comparison, only the inclusion of templates and bilingual interfaces were fully represented in both data sources. For all other categories, the vendor websites were less complete than the OntarioMD site. Conclusions EHR vendor websites employ various persuasive means, but lack product-specific information and do not provide options for trying systems on a limited basis. This may impede the ability of potential adopters to form perceptions and compare various offerings. Both vendors and clients could benefit from greater transparency and more specific product information on the Web. Trial Registration N/A PMID:23422722

Personal resources and satisfaction with life in Marfan syndrome patients with aortic pathology and in abdominal aortic aneurysm patients.

PubMed

Stanišić, Michał-Goran; Rzepa, Teresa; Gawrońska, Alicja; Kubaszewski, Przemysław; Putowski, Maciej; Stefaniak, Sebastian; Perek, Bartłomiej

2018-03-01

Whether or not the source of aortic pathology is Marfan syndrome (MFS) or other processes leading to development of abdominal aorta aneurysms (AAA), the awareness of pathology may lead to an emotional upset and low assessment of satisfaction with life. To assess, in regard to MFS patients with aortic pathology and to abdominal aortic aneurysm patients: 1) whether or not self-efficacy (SE) and health locus of control (HLoC) affect the patients' satisfaction with life; 2) whether the two groups of patients differ in terms of mental dispositions. The study population consisted of 16 MFS patients with aortic pathology and 16 AAA patients, 9 men and 7 women in each group. The mean age of the MFS patients was 28.5 ±8.214, and of the AAA patients 64.25 ±7.019. The following scales were applied: Generalized Self-Efficacy Scale, Satisfaction With Life Scale, Multidimensional Health Locus of Control Scale. Abdominal aorta aneurysms patients compared to MFS patients gave a higher rating for SE ( MD = 33.94 and MD = 29.56), internal health locus of control ( MD = 25.00 and MD = 21.13), external personal HL o C ( MD = 24.50 and MD = 19.25), external impersonal HLoC ( MD = 23.06 and MD = 18.25), and satisfaction with life ( M = 22.06 and M = 20.13). Internal and external HL o C were significantly lower in MFS patients compared to AAA patients. In patients with aortic diseases, special attention must be paid to the state of personal resources (PR). Interactions made by medical professionals should focus on enhancing PR supporting the patients' self-knowledge on their SE. This will help to improve their satisfaction with life and form a positive attitude to the illness.

Properties of acid gels made from sodium caseinate-maltodextrin conjugates prepared by a wet heating method.

PubMed

Zhang, Shuwen; Gong, Yuansheng; Khanal, Som; Lu, Yanjie; Lucey, John A

2017-11-01

Covalent attachment of polysaccharides to proteins (conjugation) via the Maillard reaction has been extensively studied. Conjugation can lead to a significant improvement in protein functionality (e.g., solubility, emulsification, and heat stability). Caseins have previously been successfully conjugated with maltodextrin (Md), but the effect on the detailed acid gelation properties has not been examined. We studied the effect of conjugating sodium caseinate (NaCN) with 3 different sized Md samples via the Maillard reaction in aqueous solutions. The Md samples had dextrose equivalents of 4 to 7, 9 to 12, and 20 to 23 for Md40, Md100, and Md200, respectively. The conjugation reaction was performed in mixtures with 5% NaCN and 5% Md, which were heated at 90°C for 10 h. The degree of conjugation was estimated from the reduction in free amino groups as well as color changes. Sodium dodecyl sulfate-PAGE analysis was performed to confirm conjugation by employing staining of both protein and carbohydrate bands. The molar mass of samples was determined by size-exclusion chromatography coupled with multi-angle laser light scattering. After the conjugation reaction, samples were then gelled by the addition of 0.63% (wt/vol) glucono-δ-lactone at 30°C, such that samples reached pH 4.6 after about 13 h. The rheological properties of samples during acidification was monitored by small-strain dynamic oscillatory rheology. The microstructure of acid gels at pH 4.6 was examined by fluorescence microscopy. Conjugation resulted in a loss of 10.8, 8.8, and 11.9% of the available amino groups in the protein for the NaCN-Md40 conjugates (C40), NaCN-Md100 conjugates (C100), and NaCN-Md100 conjugates (C200), respectively. With a decrease in the size of the type of Md, an increase occurred in the molar mass of the resultant conjugate. The weight average molar masses of NaCN-Md samples were 340, 368, and 425 kDa for the conjugates C40, C100, and C200, respectively. Addition of Md to NaCN dispersion resulted in slightly shorter acid gelation times even without the conjugation reaction. The storage modulus (G') of acid gels was significantly lower in conjugated samples compared with the corresponding (unreacted) mixtures of Md and NaCN. The sample with the lowest G' value at pH 4.6 was the C40 conjugate. Fluorescence microscopy showed that gels made by conjugates had slightly larger pores. These results indicate that conjugation of casein modified its acid gelation properties, presumably by the Md polysaccharide moiety hindering aggregation and rearrangements of the casein network. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Investigation of Surface Phenomena in Shocked Tin in Converging Geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rousculp, Christopher L.; Oro, David Michael; Griego, Jeffrey Randall

2016-04-14

There is a great interest in RMI as source of ejecta from metal shells. Previous experiments have explored wavelength amplitude (kA) variation but they have a small range of drive pressures and are in planer geometry. Simulations, both MD and hydro, have explored RMI in planer geometry. The ejecta source model from RMI is an area of active algorithm and code development in ASCI-IC Lagrangian Applications Project. PHELIX offers precise, reproducible variable driver for Hydro and material physics diagnoses with proton radiography.

Individual Differences in Attentional Flexibility.

DTIC Science & Technology

1978-05-15

L A CADEMY ANNAPOLIS , MD 21*02 CDR PAUL NELSON NAVAL MEDICAL R& D COMMAND 1 Mr. Arnold I. Rubinstein CODE 1s14 Human Resoureces Program Manager...ARMY RESE AR CH iNSTITUTE Hea d Human Factors Engineering Div. 5001 EISENHOWER AVENUE Naval Air Development Center ALEXANDRI A , VA 22~~ 3 W~ rm inst...WEDNESDA Y, MAY 3, 1978 09:53 :0O—PDT PAGE 14 Army Air Force Dr. Joseph Ward 1 Air Force Human Resources Lab U.S. Army Research Institute AFHRL/PED 5001

Hemoglobin Function and Red Cell Metabolism in Stored Blood

DTIC Science & Technology

1988-04-01

but still worsen ATP maintenance relative to the CPD-A control. Ascorbate (or vitamin C ), at a 10 mM concentration, maintains near normal 2,3-DPG...ORGANIZATION U.S. Army Medical (if applicable) Research & Development Command Contract No. DADAI7-72- C -2005 8c. ADDRESS(City, State, and ZIP Code) 10- SOURCE OF...ATTENTION OF SGRD-RMI-S SUBJECT: Review of Draft Final Report, April 1, 1988, for Contract No. DADAI7-72- C -2005 Ben R. Dawson, M.D. University of

European National Society Cardiovascular Journals

PubMed Central

Alfonso, F.; Ambrosio, G.; Pinto, F.J.; van der Wall, E.E.

2008-01-01

Anesti Kondili MD, Djamaleddine Nibouche MD, Karlen Adamyan MD, Kurt Huber MD, Hugo Ector MD, Izet Masic MD, Rumiana Tarnovska MD, Mario Ivanusa MD, Vladimír Stane˘k MD, Jørgen Videbæk MD, Mohamed Hamed MD, Alexandras Laucevicius MD, Pirjo Mustonen MD, Jean-Yves Artigou MD, Ariel Cohen MD, Mamanti Rogava MD, Michael Böhm MD, Eckart Fleck MD, Gerd Heusch MD, Rainer Klawki MD, Panos Vardas MD, Christodoulos Stefanadis MD, József Tenczer MD, Massimo Chiariello MD, Aleksandras Laucevicius MD, Joseph Elias MD, Halima Benjelloun MD, Olaf Rødevand MD, Piotr Kul/akowski MD, Edvard Apetrei MD, Victor A. Lusov MD, Rafael G. Oganov MD, Velibor Obradovic MD, Gabriel Kamensky MD, Miran F. Kenda MD, Christer Höglund MD, Thomas F. Lüscher MD, René Lerch MD, Moufid Jokhadar MD, Habib Haouala MD, Vedat Sansoy MD, Valentin Shumakov MD, Adam Timmis MD. (European National Society Cardiovascular Journals Editors, see Appendix for complete affiliations) PMID:18665206

Combination therapy of fenofibrate and ursodeoxycholic acid in patients with primary biliary cirrhosis who respond incompletely to UDCA monotherapy: a meta-analysis

PubMed Central

Zhang, Yan; Li, Sainan; He, Lei; Wang, Fan; Chen, Kan; Li, Jingjing; Liu, Tong; Zheng, Yuanyuan; Wang, Jianrong; Lu, Wenxia; Zhou, Yuqing; Yin, Qin; Xia, Yujing; Zhou, Yingqun; Lu, Jie; Guo, Chuanyong

2015-01-01

Background Although the effectiveness of treatment with ursodeoxycholic acid (UDCA) and fenofibrate for primary biliary cirrhosis (PBC) has been suggested by small trials, a systematic review to summarize the evidence has not yet been carried out. Methods A meta-analysis of all long-term randomized controlled trials comparing the combination of UDCA and fenofibrate with UDCA monotherapy was performed via electronic searches. Results Six trials, which included 84 patients, were assessed. Combination therapy with UDCA and fenofibrate was more effective than UDCA monotherapy in improving alkaline phosphatase (mean difference [MD]: −90.44 IU/L; 95% confidence interval [CI]: −119.95 to −60.92; P<0.00001), gamma-glutamyl transferase (MD: −61.58 IU/L; 95% CI: −122.80 to −0.35; P=0.05), immunoglobulin M (MD: −38.45 mg/dL; 95% CI: −64.38 to −12.51; P=0.004), and triglycerides (MD: −0.41 mg/dL; 95% CI: −0.82 to −0.01; P=0.05). However, their effects on pruritus (odds ratio [OR]: 0.39; 95% CI: 0.09–1.78; P=0.23), total bilirubin (MD: −0.05 mg/dL; 95% CI: −0.21 to 0.12; P=0.58), and alanine aminotransferase (MD: −3.31 IU/L; 95% CI: −14.60 to 7.97; P=0.56) did not differ significantly. This meta-analysis revealed no significant differences in the incidence of adverse events (OR: 0.21; 95% CI: 0.03–1.25; P=0.09) between patients treated with combination therapy and those treated with monotherapy. Conclusion In this meta-analysis, combination therapy with UDCA and fenofibrate was more effective in reducing alkaline phosphatase than UDCA monotherapy, but it did not improve clinical symptoms. There did not appear to be an increase in adverse events with combination therapy. PMID:26045661

The impact of nutrition education on nutrition knowledge and adherence to the Mediterranean Diet in adolescent competitive swimmers.

PubMed

Philippou, Elena; Middleton, Nicos; Pistos, Constantinos; Andreou, Eleni; Petrou, Michael

2017-04-01

Nutrition education of adolescent competitive swimmers is under-studied although their diet and nutrition knowledge are generally poor. This study aimed to assess the impact of nutrition education on nutrition knowledge and adherence to the Mediterranean Diet (MD) and explore the effect of parental education on the swimmers' MD adherence. A pre-post measurement interventional study was carried out. A half-day nutrition education session was delivered for the swimmers and a separate session for their parents. At baseline and 6-weeks post-workshop, a short nutrition knowledge assessment of food sources of nutrients and the MD composition as well as adherence to the MD using the KIDMED Index were undertaken. The swimmers' parents also completed the KIDMED Index to evaluate the swimmers' diet. Thirty-four competitive swimmers (age: 15.2±1.5 yr, 23 males) and 22 of their parents participated in the study. There was an improvement in MD adherence with 47% having good adherence post-intervention vs 21% at baseline (p<0.01) and an increase in the KIDMED Index score (median [interquartile range]: 5.0 [4.0-7.0] vs 7.0 [7.0-9.0]; p<0.01)). There was also an increase in the swimmers' nutrition knowledge assessment score (median [IQR]: 7.0 [5.0-8.0] vs 7.0 [6.0-8.0], p<0.05)), and a trend for a lower score post-intervention in swimmers whose parents did not participate compared to those whose parents participated (6.0 [6.0-7.8] vs 7.0 [7.0-8.0], p=0.063). The intervention improved adherence to the MD and increased nutrition knowledge. The findings support parental participation in nutrition education. Copyright © 2016 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

Preliminary comparison of the Essie and PubMed search engines for answering clinical questions using MD on Tap, a PDA-based program for accessing biomedical literature.

PubMed

Sutton, Victoria R; Hauser, Susan E

2005-01-01

MD on Tap, a PDA application that searches and retrieves biomedical literature, is specifically designed for use by mobile healthcare professionals. With the goal of improving the usability of the application, a preliminary comparison was made of two search engines (PubMed and Essie) to determine which provided most efficient path to the desired clinically-relevant information.

Annual Research Progress Report (U.S. Army Institute of Surgical Research)

DTIC Science & Technology

1976-09-30

McDougal, M.D., Major, MC Douglas W. Wilmore, M.D. • Report Control Symbol MEDDH-288 (RI) Hear isotonic hypocaloric diets containing glucose and amino acids...of organ function improved with glucose addition to the diet . Glucose, together with amino acids, is the most efficacious hypocaloric diet for short...Gastrointestinal Absorption and Nutritional Efficacy of Standard High Protein Diets in Burned Soldiers 194 D.W.Wilmore,J. P. Peterson A Therapeutic

Low-Income Urban Mothers' Experiences with the Supplemental Nutrition Assistance Program.

PubMed

Robbins, Sarah; Ettinger, Anna K; Keefe, Carolyn; Riley, Anne; Surkan, Pamela J

2017-10-01

Food insecurity remains a public health concern in the United States, particularly among low-income urban ethnically diverse families, even with the Supplemental Nutrition Assistance Program (SNAP). Limited phenomenologic data exist to capture how programmatic changes to SNAP address the needs of users and why a gap in SNAP use may exist. The primary aim of this study was to examine the experiences of low-income, Baltimore, MD, mothers in applying for and maintaining access to SNAP. Secondary aims included understanding participants' perspectives on the influence of changes in SNAP over a 3-year period and how SNAP fits into the overall system of social services for families. In this qualitative, phenomenologic study, in-depth interviews were conducted with 13 mothers and three focus groups with 20 mothers, for a total sample of 33 mothers receiving SNAP benefits. Ten mothers participated in the first round of data collection (January to May 2010), and 23 in the second round (February to May 2013). Participants were 33 mothers receiving SNAP benefits in Baltimore City, MD. Baltimore SNAP users' experiences with applying for and maintaining access to SNAP, as well as with program changes to the SNAP program. Data were analyzed using an iterative emergent design and phenomenologic approach. A constructivist perspective was implemented throughout the coding process. SNAP functioned as a valuable support system within the broader social safety net for mothers living in poverty, yet participants expressed frustration about the processes of applying for and maintaining benefits due to communication problems and poor integration of services. In applying for and accessing SNAP, positive interactions with caseworkers and previous knowledge of the SNAP program were important for maintaining benefits. Interviews and focus group discussions revealed the need for additional outreach and education about the implemented program changes to build trust and improve access to SNAP among participants. Improving communication and supporting participants' ability to maintain relationships with the same caseworkers, as well as developing better integration with other aid programs, could improve the SNAP program. Copyright © 2017 Academy of Nutrition and Dietetics. Published by Elsevier Inc. All rights reserved.

Communication tools for end-of-life decision-making in the intensive care unit: a systematic review and meta-analysis.

PubMed

Oczkowski, Simon J W; Chung, Han-Oh; Hanvey, Louise; Mbuagbaw, Lawrence; You, John J

2016-04-09

For many patients admitted to the intensive care unit (ICU), preferences for end-of-life care are unknown, and clinicians and substitute decision-makers are required to make decisions about the goals of care on their behalf. We conducted a systematic review to determine the effect of structured communication tools for end-of-life decision-making, compared to usual care, upon the number of documented goals of care discussions, documented code status, and decisions to withdraw life-sustaining treatments, in adult patients admitted to the ICU. We searched multiple databases including MEDLINE, Embase, CINAHL, ERIC, and Cochrane from database inception until July 2014. Two reviewers independently screened articles, assessed eligibility, verified data extraction, and assessed risk of bias using the tool described by the Cochrane Collaboration and the Newcastle Ottawa Scale. Pooled estimates of effect (relative risk, standardized mean difference, or mean difference), were calculated where sufficient data existed. GRADE was used to evaluate the overall quality of evidence for each outcome. We screened 5785 abstracts and reviewed the full text of 424 articles, finding 168 eligible articles, including 19 studies in the ICU setting. The use of communication tools increased documentation of goals-of-care discussions (RR 3.47, 95% CI 1.55, 7.75, p = 0.020, very low-quality evidence), but did not have an effect on code status documentation (RR 1.03, 95% CI 0.96, 1.10, p = 0.540, low-quality evidence) or decisions to withdraw or withhold life-sustaining treatments (RR 0.98, 95% CI 0.89, 1.08, p = 0.70, low-quality evidence). The use of such tools was associated with a decrease in multiple measures of health care resource utilization, including duration of mechanical ventilation (MD -1.9 days, 95% CI -3.26, -0.54, p = 0.006, very low-quality evidence), length of ICU stay (MD -1.11 days, 95% CI -2.18, -0.03, p = 0.04, very low-quality evidence), and health care costs (SMD -0.32, 95% CI -0.5, -0.15, p < 0.001, very low-quality evidence). Structured communication tools may improve documentation of EOL decision making and may result in lower resource use. The supporting evidence is low to very low in quality. Further high-quality randomized studies of simple communication interventions are needed to determine whether structured, rather than ad hoc, approaches to end-of-life decision-making improve patient-level, family-level, and system-level outcomes. PROSPERO CRD42014012913.

MD-2 as the target of a novel small molecule, L6H21, in the attenuation of LPS-induced inflammatory response and sepsis

PubMed Central

Wang, Yi; Shan, Xiaoou; Chen, Gaozhi; Jiang, Lili; Wang, Zhe; Fang, Qilu; Liu, Xing; Wang, Jingying; Zhang, Yali; Wu, Wencan; Liang, Guang

2015-01-01

Background and Purpose Myeloid differentiation 2 (MD-2) recognizes LPS, which is required for TLR4 activation, and represents an attractive therapeutic target for severe inflammatory disorders. We previously found that a chalcone derivative, L6H21, could inhibit LPS-induced overexpression of TNF-α and IL-6 in macrophages. Here, we performed a series of biochemical experiments to investigate whether L6H21 specifically targets MD-2 and inhibits the interaction and signalling transduction of LPS-TLR4/MD-2. Experimental Approach The binding affinity of L6H21 to MD-2 protein was analysed using computer docking, surface plasmon resonance analysis, elisa, fluorescence measurements and flow cytometric analysis. The effects of L6H21 on MAPK and NF-κB signalling were determined using EMSA, fluorescence staining, Western blotting and immunoprecipitation. The anti-inflammatory effects of L6H21 were confirmed using elisa and RT-qPCR in vitro. The anti-inflammatory effects of L6H21 were also evaluated in septic C57BL/6 mice. Key Results Compound L6H21 inserted into the hydrophobic region of the MD-2 pocket, forming hydrogen bonds with Arg90 and Tyr102 in the MD-2 pocket. In vitro, L6H21 subsequently suppressed MAPK phosphorylation, NF-κB activation and cytokine expression in macrophages stimulated by LPS. In vivo, L6H21 pretreatment improved survival, prevented lung injury, decreased serum and hepatic cytokine levels in mice subjected to LPS. In addition, mice with MD-2 gene knockout were universally protected from the effects of LPS-induced septic shock. Conclusions and Implications Overall, this work demonstrated that the new chalcone derivative, L6H21, is a potential candidate for the treatment of sepsis. More importantly, the data confirmed that MD-2 is an important therapeutic target for inflammatory disorders. PMID:26076332

Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2016-02-09

A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

Increased Ghrelin Levels and Unchanged Adipocytokine Levels in Major Depressive Disorder.

PubMed

Tunçel, Özgür Korhan; Akbaş, Seher; Bilgici, Birşen

2016-10-01

One of the hypotheses of the pathophysiology of major depressive disorder (MDD) proposes that there is a relationship between adipocytokine and ghrelin levels and depression. Patients with major depression with a BMI ≤25 kg/m 2 between the ages of 11 and 18 years (n = 30) were compared with a healthy control group (n = 30). Both groups were evaluated across a pretreatment period (MD-PT) and an improved period (MD-I). We measured serum leptin, adiponectin, resistin, and ghrelin levels and other parameters related to metabolic syndrome, such as glucose, insulin, insulin resistance (homeostasis model assessment [HOMA]), triglycerides (TG), and total cholesterol (TCHOL). Leptin, adiponectin, and resistin levels did not differ across groups; however, ghrelin levels were increased in the MD-I group compared with the control and MD-PT groups (p < 0.05). HOMA levels were also higher in the MD-PT group than in the control group (p < 0.05). After treatment, there was no difference in this measurement. The relationship between adipocytokines and major depression may be dependent on ghrelin levels as a result of antidepressant treatment and subsequent obesity.

The New Modern Mediterranean Diet Italian Pyramid.

PubMed

Vitiello, V; Germani, A; Capuzzo Dolcetta, E; Donini, L M; Del Balzo, V

2016-01-01

Epidemiological studies have established the health benefits associated with the adherence to the MD (Mediterranean Diet), mainly in relation to reducing the risk of developing the non communicable diseases. The MD is a sustainable diet model that respects the environment, promotes the bio-diversity, the local cultural heritages, the social interaction and economic aspects. The pyramid is a graphical representation designed to represent the frequencies of consumption and portion sizes of each food according to the Mediterranean model and tradition. The pyramid was developed taking into account the LARN (Reference Intake of nutrients and energy for Italian Population) and the Italian Guidelines for a healthy diet. The frequency of consumption and the portion size recommended are located at the different level of the pyramid. At the base of the pyramid there are the foods that should be consumed every meal and some concepts typical of the Mediterranean culture. In the middle there are foods that should be consumed daily and at the top of the pyramid the foods consumed on a weekly basis. The new modern MD Italian Pyramid is an important tool to promote the MD and improve the adherence to the MD dietary pattern.

Mediterranean diet as the diet of choice for patients with chronic kidney disease.

PubMed

Chauveau, Philippe; Aparicio, Michel; Bellizzi, Vincenzo; Campbell, Katrina; Hong, Xu; Johansson, Lina; Kolko, Anne; Molina, Pablo; Sezer, Siren; Wanner, Christoph; Ter Wee, Pieter M; Teta, Daniel; Fouque, Denis; Carrero, Juan J

2018-05-01

Traditional dietary management of chronic kidney disease (CKD) focuses on the quantity within the diet of energy and protein, and the restriction of single micronutrients, with little mention of dietary quality. Dietary patterns that are more plant-based, lower in meat (including processed meat), sodium and refined sugar, and have a higher content of grains and fibres are now included in multiple clinical guidelines for chronic disease prevention. The Mediterranean diet (MD) has been associated with reduced cardiovascular disease incidence in both observational and interventional studies. A wealth of evidence links MD with other beneficial effects on chronic diseases such as diabetes, obesity or cognitive health. This review examines each constituent of the classical MD and evaluates their suitability for the management of patients with CKD. We also evaluate the potential hyperkalaemia risk of increasing fruit and vegetable intake. Overall, a decrease in net endogenous acid production and increase in fibre may lead to a better control of metabolic acidosis. This, together with other putative favourable effects of MD on endothelial function, inflammation, lipid profile and blood pressure, provide mechanistic pathways to explain the observed reduced renal function decline and improved survival in CKD patients adhering to an MD.

Using molecular simulation to explore the nanoscale dynamics of the plant kinome.

PubMed

Moffett, Alexander S; Shukla, Diwakar

2018-03-09

Eukaryotic protein kinases (PKs) are a large family of proteins critical for cellular response to external signals, acting as molecular switches. PKs propagate biochemical signals by catalyzing phosphorylation of other proteins, including other PKs, which can undergo conformational changes upon phosphorylation and catalyze further phosphorylations. Although PKs have been studied thoroughly across the domains of life, the structures of these proteins are sparsely understood in numerous groups of organisms, including plants. In addition to efforts towards determining crystal structures of PKs, research on human PKs has incorporated molecular dynamics (MD) simulations to study the conformational dynamics underlying the switching of PK function. This approach of experimental structural biology coupled with computational biophysics has led to improved understanding of how PKs become catalytically active and why mutations cause pathological PK behavior, at spatial and temporal resolutions inaccessible to current experimental methods alone. In this review, we argue for the value of applying MD simulation to plant PKs. We review the basics of MD simulation methodology, the successes achieved through MD simulation in animal PKs, and current work on plant PKs using MD simulation. We conclude with a discussion of the future of MD simulations and plant PKs, arguing for the importance of molecular simulation in the future of plant PK research. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; ...

2014-12-01

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculationsmore » of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.« less

Cummins MD & HD Accessory Hybridization CRADA -Annual Report FY15

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deter, Dean D.

2015-10-01

There are many areas of MD and HD vehicles that can be improved by new technologies and optimized control strategies. Component optimization and idle reduction need to be addressed, this is best done by a two part approach that includes selecting the best component technology, and/or architecture, and optimized controls that are vehicle focused. While this is a common focus in the light duty industry it has been gaining momentum in the MD and HD market as the market gets more competitive and the regulations become more stringent. When looking into systems optimization and idle reduction technologies, affected vehicle systemsmore » must first be considered, and if possible included in the new architecture to get the most benefit out of these new capabilities. Typically, when looking into idle reduction or component optimization for MD/HD, the vehicle s accessories become a prime candidate for electrification or hybridization. While this has already been studied on light duty vehicles (especially on hybrids and electric vehicles) it has not made any head way or market penetration in most MD and HD applications. If hybrids and electric MD and HD vehicles begin to break into the market this would be a necessary step into the ability to make those vehicles successful by allowing for independent, optimized operation separate from the engine.« less

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

PubMed Central

Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

2014-01-01

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. Decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. We conclude that diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions. PMID:25453071

Comparative phylogenetic analysis and transcriptional profiling of MADS-box gene family identified DAM and FLC-like genes in apple (Malusx domestica)

PubMed Central

Kumar, Gulshan; Arya, Preeti; Gupta, Khushboo; Randhawa, Vinay; Acharya, Vishal; Singh, Anil Kumar

2016-01-01

The MADS-box transcription factors play essential roles in various processes of plant growth and development. In the present study, phylogenetic analysis of 142 apple MADS-box proteins with that of other dicotyledonous species identified six putative Dormancy-Associated MADS-box (DAM) and four putative Flowering Locus C-like (FLC-like) proteins. In order to study the expression of apple MADS-box genes, RNA-seq analysis of 3 apical and 5 spur bud stages during dormancy, 6 flower stages and 7 fruit development stages was performed. The dramatic reduction in expression of two MdDAMs, MdMADS063 and MdMADS125 and two MdFLC-like genes, MdMADS135 and MdMADS136 during dormancy release suggests their role as flowering-repressors in apple. Apple orthologs of Arabidopsis genes, FLOWERING LOCUS T, FRIGIDA, SUPPRESSOR OF OVEREXPRESSION OF CONSTANS 1 and LEAFY exhibit similar expression patterns as reported in Arabidopsis, suggesting functional conservation in floral signal integration and meristem determination pathways. Gene ontology enrichment analysis of predicted targets of DAM revealed their involvement in regulation of reproductive processes and meristematic activities, indicating functional conservation of SVP orthologs (DAM) in apple. This study provides valuable insights into the functions of MADS-box proteins during apple phenology, which may help in devising strategies to improve important traits in apple. PMID:26856238

Comparative phylogenetic analysis and transcriptional profiling of MADS-box gene family identified DAM and FLC-like genes in apple (Malusx domestica).

PubMed

Kumar, Gulshan; Arya, Preeti; Gupta, Khushboo; Randhawa, Vinay; Acharya, Vishal; Singh, Anil Kumar

2016-02-09

The MADS-box transcription factors play essential roles in various processes of plant growth and development. In the present study, phylogenetic analysis of 142 apple MADS-box proteins with that of other dicotyledonous species identified six putative Dormancy-Associated MADS-box (DAM) and four putative Flowering Locus C-like (FLC-like) proteins. In order to study the expression of apple MADS-box genes, RNA-seq analysis of 3 apical and 5 spur bud stages during dormancy, 6 flower stages and 7 fruit development stages was performed. The dramatic reduction in expression of two MdDAMs, MdMADS063 and MdMADS125 and two MdFLC-like genes, MdMADS135 and MdMADS136 during dormancy release suggests their role as flowering-repressors in apple. Apple orthologs of Arabidopsis genes, FLOWERING LOCUS T, FRIGIDA, SUPPRESSOR OF OVEREXPRESSION OF CONSTANS 1 and LEAFY exhibit similar expression patterns as reported in Arabidopsis, suggesting functional conservation in floral signal integration and meristem determination pathways. Gene ontology enrichment analysis of predicted targets of DAM revealed their involvement in regulation of reproductive processes and meristematic activities, indicating functional conservation of SVP orthologs (DAM) in apple. This study provides valuable insights into the functions of MADS-box proteins during apple phenology, which may help in devising strategies to improve important traits in apple.

Surgical physician assistants help solve contemporary problems.

PubMed

Blumm, Robert M; Condit, Doug

2003-06-01

Recent surveys performed by the AAPA estimate that in 2002 approximately 183 million visits were made to PAs and 223 million medications were prescribed or recommended by PAs. The AAPA estimates that just more than 46,000 PAs currently are in clinical practice, with New York and California having the largest numbers of practicing PAs. Helen Keller said, "The most pathetic person in the world is the person who has sight but no vision." Most individuals accept life and its shortcomings, but visionaries are different. They see not only that which is evident, but also that which exists in imagination. Visionary physicians and surgeons who aided in the creation of the physician assistant and use of PAs in surgery include: Eugene Stead, MD; John Kirklin, MD, FACS; E. Harvey Estes, Jr., MD; Richard Smith, MD, FACS; and Marvin Giledman, MD. They believed that well-educated nonphysicians could work alongside physicians as a team and, thus, expand the delivery of health care in America. PAs have crossed into the new millennium with new challenges. Together, as a team with supervising surgeons, PAs can meet the challenges and establish new alliances that will alleviate today's constraints. As Rear Adm. Kenneth P. Moritsugu, MD, MPH, Deputy Surgeon General, said, "Physician assistants are ideal partners and professionals in the nation's health system. They are colleagues with physicians to assure improved access to quality health care in a cost-effective manner.

Enhanced confinement in electron cyclotron resonance ion source plasma.

PubMed

Schachter, L; Stiebing, K E; Dobrescu, S

2010-02-01

Power loss by plasma-wall interactions may become a limitation for the performance of ECR and fusion plasma devices. Based on our research to optimize the performance of electron cyclotron resonance ion source (ECRIS) devices by the use of metal-dielectric (MD) structures, the development of the method presented here, allows to significantly improve the confinement of plasma electrons and hence to reduce losses. Dedicated measurements were performed at the Frankfurt 14 GHz ECRIS using argon and helium as working gas and high temperature resistive material for the MD structures. The analyzed charge state distributions and bremsstrahlung radiation spectra (corrected for background) also clearly verify the anticipated increase in the plasma-electron density and hence demonstrate the advantage by the MD-method.

[Evaluation of the clinical effect of the teeth with subgingivally involved defect conserved by crown lengthening surgery].

PubMed

Wang, Yong; Ding, Xiao-Hong; Yao, Li-Li; Huang, Zhong-Suo; Bian, Hua-Qin

2005-02-01

To evaluate the clinical effect of the teeth with subgingivally involved defect which were conserved by crown lengthening surgery. 62 teeth, with defect subgingivally from 1.5 mm to 4 mm, mobility degree(MD)0.05), but a significant increase about MD occurred in the major defect group one year after restoration (P<0.01), and there was significant correlation between MD of each stage after operation and PD of pre-operation in anterior teeth (r=0.489, 0.526, 0.531, P<0.01). According to the biological width principle, crown lengthening surgery may conserve these teeth with subgingivally involved defect, and has a good, long-time clinical effect. But MD showed an increasing trend after operation and significant cor.

BROMOC suite: Monte Carlo/Brownian dynamics suite for studies of ion permeation and DNA transport in biological and artificial pores with effective potentials.

PubMed

De Biase, Pablo M; Markosyan, Suren; Noskov, Sergei

2015-02-05

The transport of ions and solutes by biological pores is central for cellular processes and has a variety of applications in modern biotechnology. The time scale involved in the polymer transport across a nanopore is beyond the accessibility of conventional MD simulations. Moreover, experimental studies lack sufficient resolution to provide details on the molecular underpinning of the transport mechanisms. BROMOC, the code presented herein, performs Brownian dynamics simulations, both serial and parallel, up to several milliseconds long. BROMOC can be used to model large biological systems. IMC-MACRO software allows for the development of effective potentials for solute-ion interactions based on radial distribution function from all-atom MD. BROMOC Suite also provides a versatile set of tools to do a wide variety of preprocessing and postsimulation analysis. We illustrate a potential application with ion and ssDNA transport in MspA nanopore. © 2014 Wiley Periodicals, Inc.

Overcoming free energy barriers using unconstrained molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hénin, Jérôme; Chipot, Christophe

2004-08-01

Association of unconstrained molecular dynamics (MD) and the formalisms of thermodynamic integration and average force [Darve and Pohorille, J. Chem. Phys. 115, 9169 (2001)] have been employed to determine potentials of mean force. When implemented in a general MD code, the additional computational effort, compared to other standard, unconstrained simulations, is marginal. The force acting along a chosen reaction coordinate ξ is estimated from the individual forces exerted on the chemical system and accumulated as the simulation progresses. The estimated free energy derivative computed for small intervals of ξ is canceled by an adaptive bias to overcome the barriers of the free energy landscape. Evolution of the system along the reaction coordinate is, thus, limited by its sole self-diffusion properties. The illustrative examples of the reversible unfolding of deca-L-alanine, the association of acetate and guanidinium ions in water, the dimerization of methane in water, and its transfer across the water liquid-vapor interface are examined to probe the efficiency of the method.

Assessment of Static Delamination Propagation Capabilities in Commercial Finite Element Codes Using Benchmark Analysis

NASA Technical Reports Server (NTRS)

Orifici, Adrian C.; Krueger, Ronald

2010-01-01

With capabilities for simulating delamination growth in composite materials becoming available, the need for benchmarking and assessing these capabilities is critical. In this study, benchmark analyses were performed to assess the delamination propagation simulation capabilities of the VCCT implementations in Marc TM and MD NastranTM. Benchmark delamination growth results for Double Cantilever Beam, Single Leg Bending and End Notched Flexure specimens were generated using a numerical approach. This numerical approach was developed previously, and involves comparing results from a series of analyses at different delamination lengths to a single analysis with automatic crack propagation. Specimens were analyzed with three-dimensional and two-dimensional models, and compared with previous analyses using Abaqus . The results demonstrated that the VCCT implementation in Marc TM and MD Nastran(TradeMark) was capable of accurately replicating the benchmark delamination growth results and that the use of the numerical benchmarks offers advantages over benchmarking using experimental and analytical results.

Overcoming free energy barriers using unconstrained molecular dynamics simulations.

PubMed

Hénin, Jérôme; Chipot, Christophe

2004-08-15

Association of unconstrained molecular dynamics (MD) and the formalisms of thermodynamic integration and average force [Darve and Pohorille, J. Chem. Phys. 115, 9169 (2001)] have been employed to determine potentials of mean force. When implemented in a general MD code, the additional computational effort, compared to other standard, unconstrained simulations, is marginal. The force acting along a chosen reaction coordinate xi is estimated from the individual forces exerted on the chemical system and accumulated as the simulation progresses. The estimated free energy derivative computed for small intervals of xi is canceled by an adaptive bias to overcome the barriers of the free energy landscape. Evolution of the system along the reaction coordinate is, thus, limited by its sole self-diffusion properties. The illustrative examples of the reversible unfolding of deca-L-alanine, the association of acetate and guanidinium ions in water, the dimerization of methane in water, and its transfer across the water liquid-vapor interface are examined to probe the efficiency of the method. (c) 2004 American Institute of Physics.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials.

PubMed

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; Wang, Bei; Bremer, Peer-Timo; Papka, Michael E; Curtiss, Larry A; Pascucci, Valerio

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

Tackling sampling challenges in biomolecular simulations.

PubMed

Barducci, Alessandro; Pfaendtner, Jim; Bonomi, Massimiliano

2015-01-01

Molecular dynamics (MD) simulations are a powerful tool to give an atomistic insight into the structure and dynamics of proteins. However, the time scales accessible in standard simulations, which often do not match those in which interesting biological processes occur, limit their predictive capabilities. Many advanced sampling techniques have been proposed over the years to overcome this limitation. This chapter focuses on metadynamics, a method based on the introduction of a time-dependent bias potential to accelerate sampling and recover equilibrium properties of a few descriptors that are able to capture the complexity of a process at a coarse-grained level. The theory of metadynamics and its combination with other popular sampling techniques such as the replica exchange method is briefly presented. Practical applications of these techniques to the study of the Trp-Cage miniprotein folding are also illustrated. The examples contain a guide for performing these calculations with PLUMED, a plugin to perform enhanced sampling simulations in combination with many popular MD codes.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

DOE PAGES

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; ...

2016-01-31

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Lastly, our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

A fast parallel clustering algorithm for molecular simulation trajectories.

PubMed

Zhao, Yutong; Sheong, Fu Kit; Sun, Jian; Sander, Pedro; Huang, Xuhui

2013-01-15

We implemented a GPU-powered parallel k-centers algorithm to perform clustering on the conformations of molecular dynamics (MD) simulations. The algorithm is up to two orders of magnitude faster than the CPU implementation. We tested our algorithm on four protein MD simulation datasets ranging from the small Alanine Dipeptide to a 370-residue Maltose Binding Protein (MBP). It is capable of grouping 250,000 conformations of the MBP into 4000 clusters within 40 seconds. To achieve this, we effectively parallelized the code on the GPU and utilize the triangle inequality of metric spaces. Furthermore, the algorithm's running time is linear with respect to the number of cluster centers. In addition, we found the triangle inequality to be less effective in higher dimensions and provide a mathematical rationale. Finally, using Alanine Dipeptide as an example, we show a strong correlation between cluster populations resulting from the k-centers algorithm and the underlying density. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

Molecular dynamics studies of transport properties and equation of state of supercritical fluids

NASA Astrophysics Data System (ADS)

Nwobi, Obika C.

Many chemical propulsion systems operate with one or more of the reactants above the critical point in order to enhance their performance. Most of the computational fluid dynamics (CFD) methods used to predict these flows require accurate information on the transport properties and equation of state at these supercritical conditions. This work involves the determination of transport coefficients and equation of state of supercritical fluids by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. MD involves the solution of equations of motion of a system of molecules that interact with each other through an intermolecular potential. Provided that an accurate potential can be found for the system of interest, MD can be used regardless of the phase and thermodynamic conditions of the substances involved. The MD program uses the effective Lennard-Jones potential, with system sizes of 1000-1200 molecules and, simulations of 2,000,000 time-steps for computing transport coefficients and 200,000 time-steps for pressures. The computer code also uses linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Particle decomposition is used for distributing the molecules to different processors of a parallel computer. Simulations have been carried out on pure argon, nitrogen, oxygen and ethylene at various supercritical conditions, with self-diffusion coefficients, shear viscosity coefficients, thermal conductivity coefficients and pressures computed for most of the conditions. Results compare well with experimental and the National Institute of Standards and Technology (NIST) values. The results show that the number of molecules and the potential cut-off radius have no significant effect on the computed coefficients, while long-time integration is necessary for accurate determination of the coefficients.

Host Adaptation of Soybean Dwarf Virus Following Serial Passages on Pea (Pisum sativum) and Soybean (Glycine max)

PubMed Central

Tian, Bin; Gildow, Frederick E.; Stone, Andrew L.; Sherman, Diana J.; Damsteegt, Vernon D.; Schneider, William L.

2017-01-01

Soybean Dwarf Virus (SbDV) is an important plant pathogen, causing economic losses in soybean. In North America, indigenous strains of SbDV mainly infect clover, with occasional outbreaks in soybean. To evaluate the risk of a US clover strain of SbDV adapting to other plant hosts, the clover isolate SbDV-MD6 was serially transmitted to pea and soybean by aphid vectors. Sequence analysis of SbDV-MD6 from pea and soybean passages identified 11 non-synonymous mutations in soybean, and six mutations in pea. Increasing virus titers with each sequential transmission indicated that SbDV-MD6 was able to adapt to the plant host. However, aphid transmission efficiency on soybean decreased until the virus was no longer transmissible. Our results clearly demonstrated that the clover strain of SbDV-MD6 is able to adapt to soybean crops. However, mutations that improve replication and/or movement may have trade-off effects resulting in decreased vector transmission. PMID:28635666

Automated external defibrillators and simulated in-hospital cardiac arrests.

PubMed

Rossano, Joseph W; Jefferson, Larry S; Smith, E O'Brian; Ward, Mark A; Mott, Antonio R

2009-05-01

To test the hypothesis that pediatric residents would have shorter time to attempted defibrillation using automated external defibrillators (AEDs) compared with manual defibrillators (MDs). A prospective, randomized, controlled trial of AEDs versus MDs was performed. Pediatric residents responded to a simulated in-hospital ventricular fibrillation cardiac arrest and were randomized to using either an AED or MD. The primary end point was time to attempted defibrillation. Sixty residents, 21 (35%) interns, were randomized to 2 groups (AED = 30, MD = 30). Residents randomized to the AED group had a significantly shorter time to attempted defibrillation [median, 60 seconds (interquartile range, 53 to 71 seconds)] compared with those randomized to the MD group [median, 103 seconds (interquartile range, 68 to 288 seconds)] (P < .001). All residents in the AED group attempted defibrillation at <5 minutes compared with 23 (77%) in the MD group (P = .01). AEDs improve the time to attempted defibrillation by pediatric residents in simulated cardiac arrests. Further studies are needed to help determine the role of AEDs in pediatric in-hospital cardiac arrests.

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.

PubMed

Atzori, Alessio; Bruce, Neil J; Burusco, Kepa K; Wroblowski, Berthold; Bonnet, Pascal; Bryce, Richard A

2014-10-27

Protein plasticity, while often linked to biological function, also provides opportunities for rational design of selective and potent inhibitors of their function. The application of computational methods to the prediction of concealed protein concavities is challenging, as the motions involved can be significant and occur over long time scales. Here we introduce the swarm-enhanced sampling molecular dynamics (sesMD) method as a tool to improve sampling of conformational landscapes. In this approach, a swarm of replica simulations interact cooperatively via a set of pairwise potentials incorporating attractive and repulsive components. We apply the sesMD approach to explore the conformations of the DFG motif in the protein p38α mitogen-activated protein kinase. In contrast to multiple MD simulations, sesMD trajectories sample a range of DFG conformations, some of which map onto existing crystal structures. Simulated structures intermediate between the DFG-in and DFG-out conformations are predicted to have druggable pockets of interest for structure-based ligand design.

Preliminary comparison of the Essie and PubMed search engines for answering clinical questions using MD on Tap, a PDA-based program for accessing biomedical literature

PubMed Central

Sutton, Victoria R.; Hauser, Susan E.

2005-01-01

MD on Tap, a PDA application that searches and retrieves biomedical literature, is specifically designed for use by mobile healthcare professionals. With the goal of improving the usability of the application, a preliminary comparison was made of two search engines (PubMed and Essie) to determine which provided most efficient path to the desired clinically-relevant information. PMID:16779415

Electrospinning of Poly (MMA-CO-Maa) Copolymers And Their Layered Silicate Nanocomposites For Improved Thermal Properties

DTIC Science & Technology

2004-12-01

7518. Ho, B.C., Lee, Y.D. and Chin, W.K., 1992: Thermal Degradation of Polymethacrylic Acid , J. Polym. Sci., Polymer Chemistry, 30, 2389-2397. Lee...AMSRD-ARL-WM-MD Aberdeen Proving Ground, MD 21005-5069 ABSTRACT Copolymers consisting of methyl methacrylate (MMA) and methacrylic acid (MAA...from solution of poly (MMA-co-MAA) copolymer (50/50 weight ratio of MMA and methacrylic acid , MAA) in dimethylformamide (DMF) and the corresponding

Effect of L-thyroxine treatment versus a placebo on serum lipid levels in patients with sub-clinical hypothyroidism

PubMed Central

Li, Xue; Meng, Zhaowei; Jia, Qiang; Ren, Xiaojun

2016-01-01

Sub-clinical hypothyroidism is a common disease and whether L-thyroxine replacement treatment improves serum lipid levels in affected patients remains controversial. Thus, the aim of the present meta-analysis was to assess the effect of L-thyroxine therapy on serum lipid levels in sub-clinical hyperthyroidism. Relevant randomized controlled trials (RCTs) containing continuous data, published until July 2015 were retrieved from the Cochrane Library, PubMed, Medline, Google Scholar and Embase databases and subjected to meta-analysis using Review Manager software version 5.2 (The Nordic Cochrane Centre, Copenhagen, Denmark). Seven RCTs comprising 319 patients were included. The overall methodological quality of the RCTs was good. Statistical analysis revealed that serum low-density lipoprotein-cholesterol (LDL-C) levels were significantly decreased after L-thyroxine treatment [mean difference (MD): −0.23; 95% confidence interval: −0.44, −0.03; P=0.02], while changes of total cholesterol (TC), triglyceride (TG) and high-density lipoprotein-cholesterol (HDL-C) were not significant (MD: −0.18, P=0.09; MD: −0.02, P=0.78; and MD: −0.06, P=0.14, respectively). In conclusion, the meta-analysis performed in the present study revealed that compared with placebo treatment, L-thyroxine significantly improved serum LDL-C levels in patients with sub-clinical hypothyroidism, while not significantly affecting TC, TG and HDL-C levels. PMID:27699011

All-atomistic molecular dynamics (AA-MD) studies and pharmacokinetic performance of PAMAM-dendrimer-furosemide delivery systems.

PubMed

Otto, Daniel P; de Villiers, Melgardt M

2018-06-13

Improvement of problematic dissolution and solubility properties of a model drug, furosemide, was investigated for poly(amidoamine) (PAMAM) dendrimer complexes of the drug. Full and half generation dendrimers with amino and ester terminals respectively, were studied. In vitro release performance of these complexes was investigated at drug loads ranging 5-60% using simulated gastric fluids. Full generation dendrimers accommodated higher drug loads, outperformed half-generation complexes, and free drug. Pharmacokinetic studies in rats indicated that the dendrimer complexes markedly improved in the bioavailability of the drug compared to the unformulated drug. The G3.0-PAMAM dendrimer complex showed a two-fold increase in C max and a 1.75-fold increase in AUC over the free drug. Additionally, T max was shortened from approximately 25 to 20 min. One of the first all-atomistic molecular dynamics (AA-MD) simulation studies was performed to evaluate low-generation dendrimer-drug complexes as well as its pharmacokinetic performance. AA-MD provided insight into the intermolecular interactions that take place between the dendrimer and drug. It is suggested that the dendrimer not only encapsulates the drug, but can also orientate the drug in stabilized dispersion to prevent drug clustering which could impact release and bioavailability negatively. AA-MD can be a useful tool to develop dendrimer-based drug delivery systems. Copyright © 2018. Published by Elsevier B.V.

Reduction in mean deviation values in automated perimetry in eyes with multifocal compared to monofocal intraocular lens implants.

PubMed

Farid, Marjan; Chak, Garrick; Garg, Sumit; Steinert, Roger F

2014-08-01

To evaluate differences in mean deviation values in automated perimetry in healthy eyes with multifocal compared to monofocal intraocular lens (IOL) implants. Prospective, age-matched, comparative analysis. Single-center, tertiary referral academic practice. A total of 37 healthy eyes in 37 patients with bilateral multifocal (n=22) or monofocal (n=15) IOL implants were studied. INTERVENTION/OBSERVATION PROCEDURE: Humphrey Visual Field 10-2 testing was performed on all patients. Mean deviation (MD) and pattern standard deviation (PSD) numerical values were evaluated and compared between groups. The average MD was -2.84 dB (SD 2.32) for the multifocal IOL group and -0.97 dB (SD 1.58) for the monofocal IOL group (P=.006). There was no significant difference in PSD between the 2 groups (P=.99). Eyes that had the visual field 10-2 testing≥6 months from time of IOL placement showed no improvement in MD when compared to eyes that were tested within 6 months from IOL placement. Multifocal IOL implants cause significant nonspecific reduction in MD values on Humphrey Visual Field 10-2 testing that does not improve with time or neuroadaptation. Multifocal IOL implants may be inadvisable in patients where central visual field reduction may not be tolerated, such as macular degeneration, retinal pigment epithelium changes, and glaucoma. Copyright © 2014 Elsevier Inc. All rights reserved.

Improving motor activity assessment in depression: which sensor placement, analytic strategy and diurnal time frame are most powerful in distinguishing patients from controls and monitoring treatment effects.

PubMed

Reichert, Markus; Lutz, Alexander; Deuschle, Michael; Gilles, Maria; Hill, Holger; Limberger, Matthias F; Ebner-Priemer, Ulrich W

2015-01-01

Abnormalities in motor activity represent a central feature in major depressive disorder. However, measurement issues are poorly understood, limiting the use of objective measurement of motor activity for diagnostics and treatment monitoring. To improve measurement issues, especially sensor placement, analytic strategies and diurnal effects, we assessed motor activity in depressed patients at the beginning (MD; n=27) and after anti-depressive treatment (MD-post; n=18) as well as in healthy controls (HC; n=16) using wrist- and chest-worn accelerometers. We performed multiple analyses regarding sensor placements, extracted features, diurnal variation, motion patterns and posture to clarify which parameters are most powerful in distinguishing patients from controls and monitoring treatment effects. Whereas most feature-placement combinations revealed significant differences between groups, acceleration (wrist) distinguished MD from HC (d=1.39) best. Frequency (vertical axis chest) additionally differentiated groups in a logistic regression model (R2=0.54). Accordingly, both amplitude (d=1.16) and frequency (d=1.04) showed alterations, indicating reduced and decelerated motor activity. Differences between MD and HC in gestures (d=0.97) and walking (d=1.53) were found by data analysis from the wrist sensor. Comparison of motor activity at the beginning and after MD-treatment largely confirms our findings. Sample size was small, but sufficient for the given effect sizes. Comparison of depressed in-patients with non-hospitalized controls might have limited motor activity differences between groups. Measurement of wrist-acceleration can be recommended as a basic technique to capture motor activity in depressed patients as it records whole body movement and gestures. Detailed analyses showed differences in amplitude and frequency denoting that depressed patients walked less and slower.

The effect of group exercise frequency on health related quality of life in institutionalized elderly.

PubMed

Rugbeer, Nivash; Ramklass, Serela; Mckune, Andrew; van Heerden, Johan

2017-01-01

The study aimed to determine the effect of group exercise frequency on health related quality of life in institutionalized elderly. One hundred participants were recruited for voluntary participation from five aged care facilities, with inclusion being based on the outcome of a medical assessment by a sports physician. A quasi-experimental design was used to compare the effect of a 12 week group exercise programme on two groups of participants using pre-test and post-test procedures. A significant difference was noted in social function post training 2X/week (MD = -13.85, 95% CI [-24.66, -3.38], p = 0.017, d = 0.674) and 3X/week (MD = -13.30, 95% CI [-21.81, -5.59], p = 0.003, d = 0.712) a week. Training 3X/week a week provided an additional benefit in vitality (MD = -7.55, 95% CI [-13.16, -1.91], p = 0.018, d =0. 379). Improvements in mental component summary scale post training 2X/week (MD = -4.08, 95% CI [-7.67, -0.42], p = 0.033, d = 0.425) and 3X/week (MD = -6.67, 95% CI [-10.92, -2.33], p = 0.005, d = 0.567) a week was further noted. Mental health and social health benefits can be obtained irrespective of exercise frequency 2X/week or 3X/week. The exercise intervention at a frequency 3X/ week was more effective in improving mental component summary due to a larger effect size obtained compared to the exercise frequency of 2X/week. Additional benefits in vitality were achieved by exercising 3X/week. This may assist the elderly in preserving their independence.

Improving Motor Activity Assessment in Depression: Which Sensor Placement, Analytic Strategy and Diurnal Time Frame Are Most Powerful in Distinguishing Patients from Controls and Monitoring Treatment Effects

PubMed Central

Deuschle, Michael; Gilles, Maria; Hill, Holger; Limberger, Matthias F.; Ebner-Priemer, Ulrich W.

2015-01-01

Background Abnormalities in motor activity represent a central feature in major depressive disorder. However, measurement issues are poorly understood, limiting the use of objective measurement of motor activity for diagnostics and treatment monitoring. Methods To improve measurement issues, especially sensor placement, analytic strategies and diurnal effects, we assessed motor activity in depressed patients at the beginning (MD; n=27) and after anti-depressive treatment (MD-post; n=18) as well as in healthy controls (HC; n=16) using wrist- and chest-worn accelerometers. We performed multiple analyses regarding sensor placements, extracted features, diurnal variation, motion patterns and posture to clarify which parameters are most powerful in distinguishing patients from controls and monitoring treatment effects. Results Whereas most feature-placement combinations revealed significant differences between groups, acceleration (wrist) distinguished MD from HC (d=1.39) best. Frequency (vertical axis chest) additionally differentiated groups in a logistic regression model (R2=0.54). Accordingly, both amplitude (d=1.16) and frequency (d=1.04) showed alterations, indicating reduced and decelerated motor activity. Differences between MD and HC in gestures (d=0.97) and walking (d=1.53) were found by data analysis from the wrist sensor. Comparison of motor activity at the beginning and after MD-treatment largely confirms our findings. Limitations Sample size was small, but sufficient for the given effect sizes. Comparison of depressed in-patients with non-hospitalized controls might have limited motor activity differences between groups. Conclusions Measurement of wrist-acceleration can be recommended as a basic technique to capture motor activity in depressed patients as it records whole body movement and gestures. Detailed analyses showed differences in amplitude and frequency denoting that depressed patients walked less and slower. PMID:25885258

The Mediterranean dietary pattern as the diet of choice for non-alcoholic fatty liver disease: Evidence and plausible mechanisms.

PubMed

Zelber-Sagi, Shira; Salomone, Federico; Mlynarsky, Liat

2017-07-01

Non-alcoholic fatty liver disease (NAFLD) has become a major global health burden, leading to increased risk for cirrhosis, hepatocellular carcinoma, type-2 diabetes and cardiovascular disease. Lifestyle intervention aiming at weight reduction is the most established treatment. However, changing the dietary composition even without weight loss can also reduce steatosis and improve metabolic alterations as insulin resistance and lipid profile. The Mediterranean diet (MD) pattern has been proposed as appropriate for this goal, and was recommended as the diet of choice for the treatment of NAFLD by the EASL-EASD-EASO Clinical Practice Guidelines. The MD has an established superiority in long term weight reduction over low fat diet, but it improves metabolic status and steatosis even without it. However, the effect on liver inflammation and fibrosis was tested only in few observational studies with positive results. Furthermore, considering the strong association between NAFLD and diabetes and CVD, the MD has a highly established advantage in prevention of these diseases, demonstrated in randomized clinical trials. The individual components of the MD such as olive oil, fish, nuts, whole grains, fruits, and vegetables, have been shown to beneficially effect or negatively correlate with NAFLD, while consumption of components that characterize a Western dietary pattern as soft drinks, fructose, meat and saturated fatty acids have been shown to have detrimental association with NAFLD. In this review we will cover the epidemiological evidence and the plausible molecular mechanisms by which the MD as a whole and each of its components can be of benefit in NAFLD. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Low-Intensity Extracorporeal Shock Wave Therapy for Erectile Dysfunction: a Systematic Review and Meta-Analysis.

PubMed

Man, Libo; Li, Guizhong

2017-09-26

To use systematic review and meta-analysis to assess the efficacy of low-energy extracorporeal shockwave therapy (LI-ESWT) for erectile dysfunction (ED) was undertaken with a meta-analysis to identify the efficacy of the treatment modality. A comprehensive search of the PubMed, Cochrane Register and Embase databases to March 2017 was performed for randomized controlled trials reporting on patients with ED treated with LI- ESWT. The International Index of Erectile Function (IIEF) and the Erection Hardness Score (EHS) were the most commonly used tools to evaluate the therapeutic efficacy of LI-ESWT. There were 9 studies including 637 patients from 2005 to 2017. The meta-analysis revealed that LI-ESWT could significantly improve IIEF (mean difference [MD]: 2.54; 95% CI, 0.83-4.25; p= 0. 004) and EHS (risk difference[RD]: 0.16; 95% CI, 0.03-0.28; p = 0.01)). Therapeutic efficacy could last at least 3 mo (MD: 4.15; 95% CI, 1.40-6.90; p =0.003). Lower energy density(0.09mj/mm 2 , MD: 4.14; 95% CI, 0.87-7.42; p = 0.01) increased number of pulses (3000 pulses per treatment, MD: 5.11; 95% CI, 3.18-7.05, p < 0.0001) and shorter total treatment courses( <6 weeks, MD: 3.73; 95% CI, 0.54-6.93; p = 0.02) resulted in better therapeutic efficacy. These studies suggest that LI-ESWT could significantly improve the IIEF and EHS of ED patients. The publication of robust evidence from additional RCTs and longer-term follow-up would provide more confidence regarding use of LI-ESWT for ED patients. Copyright © 2017. Published by Elsevier Inc.

Challenges in demonstrating the effectiveness of multidisciplinary treatment on quality of life, participation and health care utilisation in patients with fibromyalgia: a randomised controlled trial.

PubMed

van Eijk-Hustings, Yvonne; Kroese, Mariëlle; Tan, Frans; Boonen, Annelies; Bessems-Beks, Monique; Landewé, Robert

2013-02-01

This study aimed to examine the effectiveness of a multidisciplinary intervention with aftercare (MD) compared to aerobic exercise (AE) and usual care (UC) in recently diagnosed patients with fibromyalgia (FM). In a Zelen-like design, eligible patients from the outpatient rheumatology clinics of three medical centres in the South of the Netherlands were consecutively recruited and pre-randomised to MD (n = 108), AE (n = 47) or UC (n = 48). MD consisted of a 12-week course of sociotherapy, physiotherapy, psychotherapy and creative arts therapy (three half days per week), followed by five aftercare meetings in 9 months. AE was given twice a week in a 12-week course. UC varied but incorporated at least education and lifestyle advice. Primary outcomes were health-related quality of life (HR-Qol), participation and health care utilisation. Secondary outcome was the Fibromyalgia Impact Questionnaire (FIQ). Total follow-up duration of the study was 21-24 months. As willingness to participate in AE was limited, this group has been analysed but interpretation of the data is considered arguable. Within the MD group, a statistically significantly improved HR-Qol and a statistically significant reduction in number of hours sick leave, number of contacts with general practitioners and number of contacts with medical specialists was found. Moreover, statistically significant improvements were found on the FIQ, which increased after the intervention. However, no statistically significant between-group differences were found at the endpoint of the study. MD seemed to yield positive effects, but firm conclusions with regard to effectiveness cannot be formulated due to small between-group differences and limitations of the study.

Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, M. E.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

2015-06-01

Background: Exotic nonspherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short-range nuclear attraction and long-range Coulomb repulsion. Purpose: We explore the impact nuclear pasta may have on nucleosynthesis during neutron star mergers when cold dense nuclear matter is ejected and decompressed. Methods: We use a hybrid CPU/GPU molecular dynamics (MD) code to perform decompression simulations of cold dense matter with 51 200 and 409 600 nucleons from 0.080 fm-3 down to 0.00125 fm-3 . Simulations are run for proton fractions YP= 0.05, 0.10, 0.20, 0.30, and 0.40 at temperatures T = 0.5, 0.75, and 1.0 MeV. The final composition of each simulation is obtained using a cluster algorithm and compared to a constant density run. Results: Size of nuclei in the final state of decompression runs are in good agreement with nuclear statistical equilibrium (NSE) models for temperatures of 1 MeV while constant density runs produce nuclei smaller than the ones obtained with NSE. Our MD simulations produces unphysical results with large rod-like nuclei in the final state of T =0.5 MeV runs. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Fitwits MD™: an office-based tool and games for conversations about obesity with 9- to 12-year-old children.

PubMed

McGaffey, Ann L; Abatemarco, Diane J; Jewell, Ilene Katz; Fidler, Susan K; Hughes, Kristin

2011-01-01

Physician feelings of ineffectiveness and family-related barriers hamper childhood obesity discussions. Physicians desire appealing, time-efficient tools to frame and sensitively address obesity, body mass index, physical activity, nutrition, and portion size. Our university design-led coalition codeveloped tools and games for this purpose. In this feasibility study, we evaluated physician-level counseling of 9- to 12-year-old children and their parents/caretakers using Fitwits MD (Carnegie Mellon University School of Design, Pittsburgh, PA), a brief, structured intervention with flashcards and take-home games. Residency-based physicians in three low- to mid-level socioeconomic urban offices provided self-report data over 8 months through surveys, comment cards, and interviews. We recruited 33 physicians and 93 preadolescents and families. Child-centered key messages resulted in 7-minute conversations, on average. For those physicians who used Fitwits MD, 96% felt improved comfort and competence and 78% noted barrier reduction. Fitwits MD improved residency-based physician self-efficacy and emphasized important health education topics regarding office-based childhood obesity discussions with preadolescents and parents/caretakers.

Evaluation of diclofenac prodrugs for enhancing transdermal delivery.

PubMed

Lobo, Shabbir; Li, Henan; Farhan, Nashid; Yan, Guang

2014-03-01

Abstract Objective: The purpose of this study was to evaluate the approach of using diclofenac acid (DA) prodrugs for enhancing transdermal delivery. Methanol diclofenac ester (MD), ethylene glycol diclofenac ester (ED), glycerol diclofenac ester (GD) and 1,3-propylene glycol diclofenac ester (PD) were synthesized and evaluated for their physicochemical properties such as solubilities, octanol/water partition coefficients, stratum corneum/water partition coefficients, hydrolysis rates and bioconversion rates. In vitro fluxes across human epidermal membrane (HEM) in the Franz diffusion cell were determined on DA-, MD-, ED-, GD- and PD-saturated aqueous solutions. The formation of GD and ED led to the prodrugs with higher aqueous solubilities and lower partition coefficients than those of the parent drug. Prodrugs with improved aqueous solubility showed better fluxes across HEM in aqueous solution than that of the parent drug, with GD showing the highest aqueous solubility and also the highest flux. There is a linear relationship between the aqueous solubility and flux for DA, ED and PD, but GD and MD deviated from the linear line. Diclofenac prodrugs with improved hydrophilicity than the parent drug could be utilized for enhancing transdermal diclofenac delivery.

Application of electrically invisible antennas to the Modulated Scatterer Technique

DOE PAGES

Crocker, Dylan A.; Donnell, Kristen M.

2015-09-16

The modulated scatterer technique (MST) has shown promise for applications in microwave imaging, electric field mapping, and materials characterization. Traditionally, MST scatterers are dipoles centrally loaded with an element capable of modulation (e.g., a p-i-n diode). By modulating the load element, signals scattered from the MST scatterer are also modulated. However, due to the small size of such scatterers, it can be difficult to reliably detect the modulated signal. Increasing the modulation depth (MD; a parameter related to how well the scatterer modulates the scattered signal) may improve the detectability of the scattered signal. In an effort to improve themore » MD, the concept of electrically invisible antennas is applied to the design of MST scatterers. Our paper presents simulations and measurements of MST scatterers that have been designed to be electrically invisible during the reverse bias state of the modulated element (a p-i-n diode in this case), while producing detectable scattering during the forward bias state (i.e., operate in an electrically visible state). Furthermore, the results using the new design show significant improvement to the MD of the scattered signal as compared with a traditional MST scatterer (i.e., dipole centrally loaded with a p-i-n diode).« less

Effects of Prebiotics and Synbiotics on Functional Constipation.

PubMed

Yu, Ting; Zheng, Yong-Ping; Tan, Jia-Cheng; Xiong, Wen-Jie; Wang, Yun; Lin, Lin

2017-03-01

The objective was to determine the effects of prebiotics and synbiotics on adults with functional constipation (FC). Medline, Embase and the Cochrane Library were searched for literature published up to February 2015. We selected randomized controlled trials (RCTs) that reported administration of prebiotics or synbiotics to adults with FC. The end points included stool frequency, stool consistency and other symptoms related to constipation. Mean differences (MD) or standard mean differences (SMD) were used for continuous outcomes and risk ratios for discontinuous outcomes using a random-effects model. The Cochrane Risk of Bias Tool was used to determine the quality of the trials. Funnel plots and Egger's test were used to analyze for publication bias. We included 5 RCTs involving 199 patients who were administered prebiotics and 8 RCTs involving 825 patients who were administered synbiotics. Prebiotics increased weekly stool frequency (MD: 1.01bowel movements/week, 95% CI: 0.04-1.99) and improved stool consistency (SMD: -0.59, 95% CI: -1.16 to -0.02). Subgroup analysis showed specific effects for galacto-oligosaccharides on stool frequency, consistency, ease of defecation and abdominal pain. Synbiotics significantly improved stool frequency (MD: 1.15bowel movements/week, 95% CI: 0.58-1.71), consistency (SMD: 0.63, 95% CI: 0.33-0.92) and reduced whole-gut transit time (MD: 13.52, 95% CI: -26.56 to -0.49) in patients with FC. Subgroup analysis showed specific effects for fructo-oligosaccharides and probiotic combinations on stool frequency, consistency, straining defecation and bloating. Galacto-oligosaccharides and synbiotics made up of fructo-oligosaccharides with probiotic combinations may improve stool frequency, consistency and some other symptoms related to constipation. Copyright © 2017 Southern Society for Clinical Investigation. Published by Elsevier Inc. All rights reserved.

Newborn screening: A disease-changing intervention for glutaric aciduria type 1.

PubMed

Boy, Nikolas; Mengler, Katharina; Thimm, Eva; Schiergens, Katharina A; Marquardt, Thorsten; Weinhold, Natalie; Marquardt, Iris; Das, Anibh M; Freisinger, Peter; Grünert, Sarah C; Vossbeck, Judith; Steinfeld, Robert; Baumgartner, Matthias R; Beblo, Skadi; Dieckmann, Andrea; Näke, Andrea; Lindner, Martin; Heringer, Jana; Hoffmann, Georg F; Mühlhausen, Chris; Maier, Esther M; Ensenauer, Regina; Garbade, Sven F; Kölker, Stefan

2018-05-01

Untreated individuals with glutaric aciduria type 1 (GA1) commonly present with a complex, predominantly dystonic movement disorder (MD) following acute or insidious onset striatal damage. Implementation of GA1 into newborn screening (NBS) programs has improved the short-term outcome. It remains unclear, however, whether NBS changes the long-term outcome and which variables are predictive. This prospective, observational, multicenter study includes 87 patients identified by NBS, 4 patients missed by NBS, and 3 women with GA1 identified by positive NBS results of their unaffected children. The study population comprises 98.3% of individuals with GA1 identified by NBS in Germany during 1999-2016. Overall, cumulative sensitivity of NBS is 95.6%, but it is lower (84%) for patients with low excreter phenotype. The neurologic outcome of patients missed by NBS is as poor as in the pre-NBS era, and the clinical phenotype of diagnosed patients depends on the quality of therapeutic interventions rather than noninterventional variables. Presymptomatic start of treatment according to current guideline recommendations clearly improves the neurologic outcome (MD: 7% of patients), whereas delayed emergency treatment results in acute onset MD (100%), and deviations from maintenance treatment increase the risk of insidious onset MD (50%). Independent of the neurologic phenotype, kidney function tends to decline with age, a nonneurologic manifestation not predicted by any variable included in this study. NBS is a beneficial, disease-changing intervention for GA1. However, improved neurologic outcome critically depends on adherence to recommended therapy, whereas kidney dysfunction does not appear to be impacted by recommended therapy. Ann Neurol 2018;83:970-979. © 2018 American Neurological Association.

Lifestyle changes in women with polycystic ovary syndrome.

PubMed

Moran, Lisa J; Hutchison, Samantha K; Norman, Robert J; Teede, Helena J

2011-02-16

Polycystic ovary syndrome (PCOS) affects 4% to 18% of reproductive-aged women and is associated with reproductive, metabolic and psychological dysfunction. Obesity worsens the presentation of PCOS and weight management (weight loss, maintenance or prevention of excess weight gain) is proposed as an initial treatment strategy, best achieved through lifestyle changes incorporating diet, exercise and behavioural interventions. To assess the effectiveness of lifestyle treatment in improving reproductive, anthropometric (weight and body composition), metabolic and quality of life factors in PCOS. Electronic databases (Cochrane Central Register of Controlled Trials (CENTRAL) (The Cochrane Library), MEDLINE, EMBASE, PsycINFO, CINAHL, AMED), controlled trials register, conference abstracts, relevant journals, reference lists of relevant papers and reviews and grey literature databases, with no language restrictions applied. Randomised controlled trials comparing lifestyle treatment (diet, exercise, behavioural or combined treatments) to minimal or no treatment in women with PCOS. Two authors independently selected trials, assessed methodological quality and risk of bias and extracted data. Six studies were included. Three studies compared physical activity to minimal dietary and behavioural advice or no advice. Three studies compared combined dietary, exercise and behavioural interventions to minimal intervention. There were no studies assessing fertility primary outcomes and no data for meta-analysis on ovulation or menstrual regularity. For secondary outcomes, lifestyle intervention provided benefits when compared to minimal treatment for endpoint values for total testosterone (mean difference (MD) -0.27 nmol/L, 95% confidence interval (CI) -0.46 to -0.09, P = 0.004), hirsutism by the Ferriman-Gallwey score (MD -1.19, 95% CI -2.35 to -0.03, P = 0.04), weight (MD -3.47 kg, 95% CI -4.94 to -2.00, P < 0.00001), waist circumference (MD -1.95 cm, 95% CI -3.34 to -0.57, P = 0.006), waist to hip ratio (MD -0.04, 95% CI -0.07 to -0.00, P = 0.02), fasting insulin (MD -2.02 µU/mL, 95% CI -3.28 to -0.77, P = 0.002) and oral glucose tolerance test insulin (standardised mean difference -1.32, 95% CI -1.73 to -0.92, P < 0.00001) and per cent weight change (MD -7.00%, 95% CI -10.1 to -3.90, P < 0.00001). There was no evidence of effect of lifestyle for body mass index, free androgen index, sex hormone binding globulin, glucose or lipids; and no data for quality of life, patient satisfaction or acne. Lifestyle intervention improves body composition, hyperandrogenism (high male hormones and clinical effects) and insulin resistance in women with PCOS. There was no evidence of effect for lifestyle intervention on improving glucose tolerance or lipid profiles and no literature assessing clinical reproductive outcomes, quality of life and treatment satisfaction.

PoopMD, a Mobile Health Application, Accurately Identifies Infant Acholic Stools.

PubMed

Franciscovich, Amy; Vaidya, Dhananjay; Doyle, Joe; Bolinger, Josh; Capdevila, Montserrat; Rice, Marcus; Hancock, Leslie; Mahr, Tanya; Mogul, Douglas B

2015-01-01

Biliary atresia (BA) is the leading cause of pediatric end-stage liver disease in the United States. Education of parents in the perinatal period with stool cards depicting acholic and normal stools has been associated with improved time-to-diagnosis and survival in BA. PoopMD is a mobile application that utilizes a smartphone's camera and color recognition software to analyze an infant's stool and determine if additional follow-up is indicated. PoopMD was developed using custom HTML5/CSS3 and wrapped to work on iOS and Android platforms. In order to define the gold standard regarding stool color, seven pediatricians were asked to review 45 photographs of infant stool and rate them as acholic, normal, or indeterminate. Samples for which 6+ pediatricians demonstrated agreement defined the gold standard, and only these samples were included in the analysis. Accuracy of PoopMD was assessed using an iPhone 5s with incandescent lighting. Variability in analysis of stool photographs as acholic versus normal with intermediate rating weighted as 50% agreement (kappa) was compared between three laypeople and one expert user. Variability in output was also assessed between an iPhone 5s and a Samsung Galaxy S4, as well as between incandescent lighting and compact fluorescent lighting. Six-plus pediatricians agreed on 27 normal and 7 acholic photographs; no photographs were defined as indeterminate. The sensitivity was 7/7 (100%). The specificity was 24/27 (89%) with 3/27 labeled as indeterminate; no photos of normal stool were labeled as acholic. The Laplace-smoothed positive likelihood ratio was 6.44 (95% CI 2.52 to 16.48) and the negative likelihood ratio was 0.13 (95% CI 0.02 to 0.83). kappauser was 0.68, kappaphone was 0.88, and kappalight was 0.81. Therefore, in this pilot study, PoopMD accurately differentiates acholic from normal color with substantial agreement across users, and almost perfect agreement across two popular smartphones and ambient light settings. PoopMD may be a valuable tool to help parents identify acholic stools in the perinatal period, and provide guidance as to whether additional evaluation with their pediatrician is indicated. PoopMD may improve outcomes for children with BA.

Functional electrical stimulation for chronic heart failure: a meta-analysis.

PubMed

Smart, Neil A; Dieberg, Gudrun; Giallauria, Francesco

2013-07-15

We conducted a meta-analysis of randomized, controlled trials of combined electrical stimulation versus conventional exercise training or placebo control in heart failure patients. A systematic search was conducted of Medline (Ovid) (1950-September 2011), Embase.com (1974-September 2011), Cochrane Central Register of Controlled Trials and CINAHL (1981-September 2011). The search strategy included a mix of MeSH and free text terms for the key concepts heart failure, exercise training and functional electrical stimulation (FES). FES produced inferior improvements in peak VO2 when compared to cycle training: mean difference (MD) -0.32 ml.kg(-1).min(-1) (95% C.I. -0.63 to -0.02 ml.kg(-1).min(-1), p=0.04), however FES elicited superior improvements in peak VO2: MD 2.30 ml.kg(-1).min(-1) (95% C.I. 1.98 to 2.62 ml.kg(-1).min(-1), p<0.00001); and six minute walk distance to sedentary care or sham FES; MD 46.9 m (95% C.I. 22.5 to 71.3m, p=0.0002). There was no difference in change in quality of life between cycling and FES, but FES elicited significantly larger improvements in Minnesota Living with Heart Failure score than placebo or sham treatment; MD 1.15 (95% C.I. 0.69 to 1.61, p<0.00001). Moreover, the total FES intervention hours were strongly correlated with change in peak VO2, (r=0.80, p=0.02). Passive or active exercise is beneficial for patients with moderate to severe heart failure, but active cycling, or other aerobic/resistance activity is preferred in patients with heart failure who are able to exercise, and FES is the preferred modality in those unable to actively exercise. The benefits of FES may however, be smaller than those observed in conventional exercise training. Aggregate hours of electrical stimulation therapy were associated with larger improvements in cardio-respiratory fitness. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

McArdle Disease and Exercise Physiology.

PubMed

Kitaoka, Yu

2014-02-25

McArdle disease (glycogen storage disease Type V; MD) is a metabolic myopathy caused by a deficiency in muscle glycogen phosphorylase. Since muscle glycogen is an important fuel for muscle during exercise, this inborn error of metabolism provides a model for understanding the role of glycogen in muscle function and the compensatory adaptations that occur in response to impaired glycogenolysis. Patients with MD have exercise intolerance with symptoms including premature fatigue, myalgia, and/or muscle cramps. Despite this, MD patients are able to perform prolonged exercise as a result of the "second wind" phenomenon, owing to the improved delivery of extra-muscular fuels during exercise. The present review will cover what this disease can teach us about exercise physiology, and particularly focuses on the compensatory pathways for energy delivery to muscle in the absence of glycogenolysis.

78 FR 65321 - Notice of Meetings

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-31

... below for dates of meetings: 1. Healthcare Safety and Quality Improvement Research (HSQR) Date: October... Healthcare Safety and Quality Improvement Research (HSQR), Healthcare Effectiveness and Outcomes Research... Room TBD), 540 Gaither Road, Rockville, MD 20850. FOR FURTHER INFORMATION CONTACT: (to obtain a roster...

Multivariate missing data in hydrology - Review and applications

NASA Astrophysics Data System (ADS)

Ben Aissia, Mohamed-Aymen; Chebana, Fateh; Ouarda, Taha B. M. J.

2017-12-01

Water resources planning and management require complete data sets of a number of hydrological variables, such as flood peaks and volumes. However, hydrologists are often faced with the problem of missing data (MD) in hydrological databases. Several methods are used to deal with the imputation of MD. During the last decade, multivariate approaches have gained popularity in the field of hydrology, especially in hydrological frequency analysis (HFA). However, treating the MD remains neglected in the multivariate HFA literature whereas the focus has been mainly on the modeling component. For a complete analysis and in order to optimize the use of data, MD should also be treated in the multivariate setting prior to modeling and inference. Imputation of MD in the multivariate hydrological framework can have direct implications on the quality of the estimation. Indeed, the dependence between the series represents important additional information that can be included in the imputation process. The objective of the present paper is to highlight the importance of treating MD in multivariate hydrological frequency analysis by reviewing and applying multivariate imputation methods and by comparing univariate and multivariate imputation methods. An application is carried out for multiple flood attributes on three sites in order to evaluate the performance of the different methods based on the leave-one-out procedure. The results indicate that, the performance of imputation methods can be improved by adopting the multivariate setting, compared to mean substitution and interpolation methods, especially when using the copula-based approach.

Application of classical simulations for the computation of vibrational properties of free molecules.

PubMed

Tikhonov, Denis S; Sharapa, Dmitry I; Schwabedissen, Jan; Rybkin, Vladimir V

2016-10-12

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling the intramolecular vibrational motion. These simulations were used to compute thermally-averaged geometrical structures and infrared vibrational intensities for a benchmark set previously studied by gas electron diffraction (GED): CS 2 , benzene, chloromethylthiocyanate, pyrazinamide and 9,12-I 2 -1,2-closo-C 2 B 10 H 10 . The MD sampling of NVT ensembles was performed using chains of Nose-Hoover thermostats (NH) as well as the generalized Langevin equation thermostat (GLE). The performance of the theoretical models based on the classical MD and MC simulations was compared with the experimental data and also with the alternative computational techniques: a conventional approach based on the Taylor expansion of potential energy surface, path-integral MD and MD with quantum-thermal bath (QTB) based on the generalized Langevin equation (GLE). A straightforward application of the classical simulations resulted, as expected, in poor accuracy of the calculated observables due to the complete neglect of quantum effects. However, the introduction of a posteriori quantum corrections significantly improved the situation. The application of these corrections for MD simulations of the systems with large-amplitude motions was demonstrated for chloromethylthiocyanate. The comparison of the theoretical vibrational spectra has revealed that the GLE thermostat used in this work is not applicable for this purpose. On the other hand, the NH chains yielded reasonably good results.

Impact of Early Enteral Nutrition on Nutritional and Immunological Outcomes of Gastric Cancer Patients Undergoing Gastrostomy: A Systematic Review and Meta-Analysis.

PubMed

Nikniaz, Zeinab; Somi, Mohammad Hossein; Nagashi, Shahnaz; Nikniaz, Leila

2017-07-01

The present systematic review and meta-analysis study evaluated the impact of early enteral nutrition (EN) on postoperative nutritional and immunological outcomes of gastric cancer (GC) patients. The databases of PubMed, Embase, Springer, and Cochrane library were searched till September 2016 to identify studies which evaluated the effects of EN compared with parenteral nutrition (PN) on postoperative immunological and nutritional status and hospitalization time in GC patients. Mean difference (MD) or standard mean difference (SMD) was calculated and I-square statistic test was used for heterogeneity analysis. The present systematic review and meta-analysis have consisted of seven trials, containing 835 GC patients. According to the result of meta-analysis, compared with PN, EN significantly resulted in more increase in the level of albumin [MD = 2.07 (0.49, 3.64)], prealbumin [MD = 9.41 (049, 33.55)], weight [MD = 1.52 (0.32, 2.72)], CD3+ [SMD = 1.96 (1.50, 2.43)], CD4+ [SMD = 2.45 (1.97, 2.93)], natural killers [MD = 5.80 (3.75, 7.85)], and also a decrease in the hospitalization time [MD=-2.39 (-2.74, -2.03)]. The results demonstrated that early administration of EN is more effective in improving postsurgical nutrition status and immune index in GC patients. So, based on these results, postoperative early administration of EN is recommended for GC patients where possible.

Identification, Classification, and Expression Analysis of GRAS Gene Family in Malus domestica

PubMed Central

Fan, Sheng; Zhang, Dong; Gao, Cai; Zhao, Ming; Wu, Haiqin; Li, Youmei; Shen, Yawen; Han, Mingyu

2017-01-01

GRAS genes encode plant-specific transcription factors that play important roles in plant growth and development. However, little is known about the GRAS gene family in apple. In this study, 127 GRAS genes were identified in the apple (Malus domestica Borkh.) genome and named MdGRAS1 to MdGRAS127 according to their chromosomal locations. The chemical characteristics, gene structures and evolutionary relationships of the MdGRAS genes were investigated. The 127 MdGRAS genes could be grouped into eight subfamilies based on their structural features and phylogenetic relationships. Further analysis of gene structures, segmental and tandem duplication, gene phylogeny and tissue-specific expression with ArrayExpress database indicated their diversification in quantity, structure and function. We further examined the expression pattern of MdGRAS genes during apple flower induction with transcriptome sequencing. Eight higher MdGRAS (MdGRAS6, 26, 28, 44, 53, 64, 107, and 122) genes were surfaced. Further quantitative reverse transcription PCR indicated that the candidate eight genes showed distinct expression patterns among different tissues (leaves, stems, flowers, buds, and fruits). The transcription levels of eight genes were also investigated with various flowering related treatments (GA3, 6-BA, and sucrose) and different flowering varieties (Yanfu No. 6 and Nagafu No. 2). They all were affected by flowering-related circumstance and showed different expression level. Changes in response to these hormone or sugar related treatments indicated their potential involvement during apple flower induction. Taken together, our results provide rich resources for studying GRAS genes and their potential clues in genetic improvement of apple flowering, which enriches biological theories of GRAS genes in apple and their involvement in flower induction of fruit trees. PMID:28503152

Teaching in small portions dispersed over time enhances long-term knowledge retention.

PubMed

Raman, Maitreyi; McLaughlin, Kevin; Violato, Claudio; Rostom, Alaa; Allard, J P; Coderre, Sylvain

2010-01-01

A primary goal of education is to promote long-term knowledge storage and retrieval. A prospective interventional study design was used to investigate our research question: Does a dispersed curriculum promote better short- and long-term retention over a massed course? Participants included 20 gastroenterology residents from the University of Calgary (N = 10) and University of Toronto (N = 10). Participants completed a baseline test of nutrition knowledge. The nutrition course was imparted to University of Calgary residents for 4 h occurring 1 h weekly over 4 consecutive weeks: dispersed delivery (DD). At the University of Toronto the course was taught in one 4h academic half-day: massed delivery (MD). Post-curriculum tests were administered at 1 week and 3 months to assess knowledge retention. The baseline scores were 46.39 +/- 6.14% and 53.75 +/- 10.69% in the DD and MD groups, respectively. The 1 week post-test scores for the DD and MD groups were 81.67 +/- 8.57%, p < 0.001 and 78.75 +/- 4.43, p < 0.001 which was significantly higher than baseline. The 3-month score was significantly higher in the DD group, but not in the MD group (65.28 +/- 9.88%, p = 0.02 vs. 58.93 +/- 12.06%, p = 0.18). The absolute pre-test to 1-week post-test difference was significantly higher at 35.28 +/- 7.65% among participants in the DD group compared to 25.0 +/- 11.80% in the MD group, p = 0.048. Similarly, the absolute pre-test to 3-month post-test difference was significantly higher at 18.9 +/- 6.7% among the participants in the DD group, compared to 6.8 +/- 11.8% in the MD group, p = 0.021. Long-term nutrition knowledge is improved with DD compared with MD.

All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies.

PubMed

Prior, C; Danilāne, L; Oganesyan, V S

2018-05-16

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of electron paramagnetic resonance (EPR) spectra of spin labelled DNA. Models for two structurally different DNA spin probes with either the rigid or flexible position of the nitroxide group in the base pair, employed in experimental studies previously, have been developed. By the application of the combined MD-EPR simulation methodology we aimed at the following. Firstly, to provide a test bed against a sensitive spectroscopic technique for the recently developed improved version of the parmbsc1 force field for MD modelling of DNA. The predicted EPR spectra show good agreement with the experimental ones available from the literature, thus confirming the accuracy of the currently employed DNA force fields. Secondly, to provide a quantitative interpretation of the motional contributions into the dynamics of spin probes in both duplex and single-strand DNA fragments and to analyse their perturbing effects on the local DNA structure. Finally, a combination of MD and EPR allowed us to test the validity of the application of the Model-Free (M-F) approach coupled with the partial averaging of magnetic tensors to the simulation of EPR spectra of DNA systems by comparing the resultant EPR spectra with those simulated directly from MD trajectories. The advantage of the M-F based EPR simulation approach over the direct propagation techniques is that it requires motional and order parameters that can be calculated from shorter MD trajectories. The reported MD-EPR methodology is transferable to the prediction and interpretation of EPR spectra of higher order DNA structures with novel types of spin labels.

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics.

PubMed

Sevink, G J A; Schmid, F; Kawakatsu, T; Milano, G

2017-02-22

We have extended an existing hybrid MD-SCF simulation technique that employs a coarsening step to enhance the computational efficiency of evaluating non-bonded particle interactions. This technique is conceptually equivalent to the single chain in mean-field (SCMF) method in polymer physics, in the sense that non-bonded interactions are derived from the non-ideal chemical potential in self-consistent field (SCF) theory, after a particle-to-field projection. In contrast to SCMF, however, MD-SCF evolves particle coordinates by the usual Newton's equation of motion. Since collisions are seriously affected by the softening of non-bonded interactions that originates from their evaluation at the coarser continuum level, we have devised a way to reinsert the effect of collisions on the structural evolution. Merging MD-SCF with multi-particle collision dynamics (MPCD), we mimic particle collisions at the level of computational cells and at the same time properly account for the momentum transfer that is important for a realistic system evolution. The resulting hybrid MD-SCF/MPCD method was validated for a particular coarse-grained model of phospholipids in aqueous solution, against reference full-particle simulations and the original MD-SCF model. We additionally implemented and tested an alternative and more isotropic finite difference gradient. Our results show that efficiency is improved by merging MD-SCF with MPCD, as properly accounting for hydrodynamic interactions considerably speeds up the phase separation dynamics, with negligible additional computational costs compared to efficient MD-SCF. This new method enables realistic simulations of large-scale systems that are needed to investigate the applications of self-assembled structures of lipids in nanotechnologies.

Identification, Classification, and Expression Analysis of GRAS Gene Family in Malus domestica.

PubMed

Fan, Sheng; Zhang, Dong; Gao, Cai; Zhao, Ming; Wu, Haiqin; Li, Youmei; Shen, Yawen; Han, Mingyu

2017-01-01

GRAS genes encode plant-specific transcription factors that play important roles in plant growth and development. However, little is known about the GRAS gene family in apple. In this study, 127 GRAS genes were identified in the apple ( Malus domestica Borkh.) genome and named MdGRAS1 to MdGRAS127 according to their chromosomal locations. The chemical characteristics, gene structures and evolutionary relationships of the MdGRAS genes were investigated. The 127 MdGRAS genes could be grouped into eight subfamilies based on their structural features and phylogenetic relationships. Further analysis of gene structures, segmental and tandem duplication, gene phylogeny and tissue-specific expression with ArrayExpress database indicated their diversification in quantity, structure and function. We further examined the expression pattern of MdGRAS genes during apple flower induction with transcriptome sequencing. Eight higher MdGRAS ( MdGRAS6, 26, 28, 44, 53, 64, 107 , and 122 ) genes were surfaced. Further quantitative reverse transcription PCR indicated that the candidate eight genes showed distinct expression patterns among different tissues (leaves, stems, flowers, buds, and fruits). The transcription levels of eight genes were also investigated with various flowering related treatments (GA 3 , 6-BA, and sucrose) and different flowering varieties (Yanfu No. 6 and Nagafu No. 2). They all were affected by flowering-related circumstance and showed different expression level. Changes in response to these hormone or sugar related treatments indicated their potential involvement during apple flower induction. Taken together, our results provide rich resources for studying GRAS genes and their potential clues in genetic improvement of apple flowering, which enriches biological theories of GRAS genes in apple and their involvement in flower induction of fruit trees.

Obstacles delaying the prompt deployment of piston-type mechanical cardiopulmonary resuscitation devices during emergency department resuscitation: a video-recording and time-motion study.

PubMed

Huang, Edward Pei-Chuan; Wang, Hui-Chih; Ko, Patrick Chow-In; Chang, Anna Marie; Fu, Chia-Ming; Chen, Jiun-Wei; Liao, Yen-Chen; Liu, Hung-Chieh; Fang, Yao-De; Yang, Chih-Wei; Chiang, Wen-Chu; Ma, Matthew Huei-Ming; Chen, Shyr-Chyr

2013-09-01

The quality of cardiopulmonary resuscitation (CPR) is important to survival after cardiac arrest. Mechanical devices (MD) provide constant CPR, but their effectiveness may be affected by deployment timeliness. To identify the timeliness of the overall and of each essential step in the deployment of a piston-type MD during emergency department (ED) resuscitation, and to identify factors associated with delayed MD deployment by video recordings. Between December 2005 and December 2008, video clips from resuscitations with CPR sessions using a MD in the ED were reviewed using time-motion analyses. The overall deployment timeliness and the time spent on each essential step of deployment were measured. There were 37 CPR recordings that used a MD. Deployment of MD took an average 122.6 ± 57.8s. The 3 most time-consuming steps were: (1) setting the device (57.8 ± 38.3s), (2) positioning the patient (33.4 ± 38.0 s), and (3) positioning the device (14.7 ± 9.5s). Total no flow time was 89.1 ± 41.2s (72.7% of total time) and associated with the 3 most time-consuming steps. There was no difference in the total timeliness, no-flow time, and no-flow ratio between different rescuer numbers, time of day of the resuscitation, or body size of patients. Rescuers spent a significant amount of time on MD deployment, leading to long no-flow times. Lack of familiarity with the device and positioning strategy were associated with poor performance. Additional training in device deployment strategies are required to improve the benefits of mechanical CPR. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Effect of self-reported quality of sleep on mobility in older adults.

PubMed

Malinowska, Katarzyna B; Okura, Mika; Ogita, Mihoko; Yamamoto, Miki; Nakai, Toshimi; Numata, Tomoko; Tsuboyama, Tadao; Arai, Hidenori

2016-02-01

Quality of sleep (QOS) has been shown to have an affect on mental and physical well-being, and quality of life. However, few studies have investigated how sleep affects mobility in older adults. The aim of the present study was to examine the relationship between QOS and mobility disorder (MD) in community-dwelling older adults. Data collected through self-administered questionnaires was analyzed for 4564 Japanese older adults. Sleep outcomes included two self-reported questions regarding QOS. Logistic regression analysis was used to analyze the association between sleep and MD both by the QOS questions independently and grouped together by the two QOS questions into three groups: often sleeps well and good awakening (GG), does not often sleep well and bad awakening (BB) and a group with one of each (GB/BG). After adjustment for age, sex and depression, both those who did not often sleep well and those with poor awakening were more likely to show MD (OR 1.45, 95% CI 1.29-1.75), (OR 1.77, 95% CI 1.50-2.08), respectively. When grouped by both questions, those in the BB group had the least favorable outcome with increased odds ratio for possessing a MD (OR 1.95, 95% CI 1.61-2.37), compared with GB group (OR 1.40, 95% CI 1.18-1.67). Often sleeping well and good morning awakening were both associated with MD, suggesting that self reported QOS is associated with MD. Further research is required to investigate whether improving sleep quality could be a possible means of preventing and reversing MD in older adults. © 2015 Japan Geriatrics Society.

Lightweight computational steering of very large scale molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beazley, D.M.; Lomdahl, P.S.

1996-09-01

We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show howmore » this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages.« less

Mobile phone-based interventions for improving adherence to medication prescribed for the primary prevention of cardiovascular disease in adults.

PubMed

Palmer, Melissa J; Barnard, Sharmani; Perel, Pablo; Free, Caroline

2018-06-22

Cardiovascular disease (CVD) is a major cause of disability and mortality globally. Premature fatal and non-fatal CVD is considered to be largely preventable through the control of risk factors via lifestyle modifications and preventive medication. Lipid-lowering and antihypertensive drug therapies for primary prevention are cost-effective in reducing CVD morbidity and mortality among high-risk people and are recommended by international guidelines. However, adherence to medication prescribed for the prevention of CVD can be poor. Approximately 9% of CVD cases in the EU are attributed to poor adherence to vascular medications. Low-cost, scalable interventions to improve adherence to medications for the primary prevention of CVD have potential to reduce morbidity, mortality and healthcare costs associated with CVD. To establish the effectiveness of interventions delivered by mobile phone to improve adherence to medication prescribed for the primary prevention of CVD in adults. We searched CENTRAL, MEDLINE, Embase, and two other databases on 21 June 2017 and two clinical trial registries on 14 July 2017. We searched reference lists of relevant papers. We applied no language or date restrictions. We included randomised controlled trials investigating interventions delivered wholly or partly by mobile phones to improve adherence to cardiovascular medications prescribed for the primary prevention of CVD. We only included trials with a minimum of one-year follow-up in order that the outcome measures related to longer-term, sustained medication adherence behaviours and outcomes. Eligible comparators were usual care or control groups receiving no mobile phone-delivered component of the intervention. We used standard methodological procedures recommended by Cochrane. We contacted study authors for disaggregated data when trials included a subset of eligible participants. We included four trials with 2429 randomised participants. Participants were recruited from community-based primary care or outpatient clinics in high-income (Canada, Spain) and upper- to middle-income countries (South Africa, China). The interventions received varied widely; one trial evaluated an intervention focused on blood pressure medication adherence delivered solely through short messaging service (SMS), and one intervention involved blood pressure monitoring combined with feedback delivered via smartphone. Two trials involved interventions which targeted a combination of lifestyle modifications, alongside CVD medication adherence, one of which was delivered through text messages, written information pamphlets and self-completion cards for participants, and the other through a multi-component intervention comprising of text messages, a computerised CVD risk evaluation and face-to-face counselling. Due to heterogeneity in the nature and delivery of the interventions, we did not conduct a meta-analysis, and therefore reported results narratively.We judged the body of evidence for the effect of mobile phone-based interventions on objective outcomes (blood pressure and cholesterol) of low quality due to all included trials being at high risk of bias, and inconsistency in outcome effects. Of two trials targeting medication adherence alongside other lifestyle modifications, one reported a small beneficial intervention effect in reducing low-density lipoprotein cholesterol (mean difference (MD) -9.2 mg/dL, 95% confidence interval (CI) -17.70 to -0.70; 304 participants), and the other found no benefit (MD 0.77 mg/dL, 95% CI -4.64 to 6.18; 589 participants). One trial (1372 participants) of a text messaging-based intervention targeting adherence showed a small reduction in systolic blood pressure (SBP) for the intervention arm which delivered information-only text messages (MD -2.2 mmHg, 95% CI -4.4 to -0.04), but uncertain evidence of benefit for the second intervention arm that provided additional interactivity (MD -1.6 mmHg, 95% CI -3.7 to 0.5). One study examined the effect of blood pressure monitoring combined with smartphone messaging, and reported moderate intervention benefits on SBP and diastolic blood pressure (DBP) (SBP: MD -7.10 mmHg, 95% CI -11.61 to -2.59; DBP: -3.90 mmHg, 95% CI -6.45 to -1.35; 105 participants). There was mixed evidence from trials targeting medication adherence alongside lifestyle advice using multi-component interventions. One trial found large benefits for SBP and DBP (SBP: MD -12.45 mmHg, 95% CI -15.02 to -9.88; DBP: MD -12.23 mmHg, 95% CI -14.03 to -10.43; 589 participants), whereas the other trial demonstrated no beneficial effects on SBP or DBP (SBP: MD 0.83 mmHg, 95% CI -2.67 to 4.33; DBP: MD 1.64 mmHg, 95% CI -0.55 to 3.83; 304 participants).Two trials reported on adverse events and provided low-quality evidence that the interventions did not cause harm. One study provided low-quality evidence that there was no intervention effect on reported satisfaction with treatment.Two trials were conducted in high-income countries, and two in upper- to middle-income countries. The interventions evaluated employed between three and 16 behaviour change techniques according to coding using Michie's taxonomic method. Two trials evaluated interventions that involved potential users in their development. There is low-quality evidence relating to the effects of mobile phone-delivered interventions to increase adherence to medication prescribed for the primary prevention of CVD; some trials reported small benefits while others found no effect. There is low-quality evidence that these interventions do not result in harm. On the basis of this review, there is currently uncertainty around the effectiveness of these interventions. We identified six ongoing trials being conducted in a range of contexts including low-income settings with potential to generate more precise estimates of the effect of primary prevention medication adherence interventions delivered by mobile phone.

InforMD: a new initiative to raise public awareness about breast density

PubMed Central

Hugo, Honor J; Zysk, Aneta; Dasari, Pallave; Britt, Kara; Hopper, John L; Stone, Jennifer; Thompson, Erik W; Ingman, Wendy V

2018-01-01

On a mammogram, breast density (also known as mammographic density) is shown as white and bright regions and is associated with reduced sensitivity in cancer detection and increased breast cancer risk. However, many Australian women are unaware of the significance of breast density as it is not routinely reported or discussed. In order to address this lack of knowledge, Australian breast cancer researchers with expertise in mammographic density formed the InforMD alliance (INformation FORum on Mammographic Density) in 2016. The alliance is working to raise awareness of breast density with the goal of improving breast cancer diagnosis and health outcomes for women. The InforMD website (www.InforMD.org.au) was launched in October 2016, coinciding with a major nationwide public awareness campaign by the alliance during breast cancer awareness month. The website contains unbiased, accurate, updated information on breast density. The website also provides summaries of major research articles in layperson language, recent news items related to breast density, links to relevant information for health professionals, events, and feature articles. Members of the public and health professionals can also subscribe for news updates. The interactive online Forum section facilitates discussion between health professionals, scientists and members of the public. To increase online traffic to the website, Facebook (www.facebook.com/BeInforMD) and Twitter (https://twitter.com/BeInforMD_) pages were launched in December 2016. Since its launch, InforMD has generated considerable interest. The public awareness campaign reached over 7 million Australians through a combination of newspaper, TV, radio, and online news. The website has attracted 13,058 unique visitors and 30,353 page views (data as of 19/12/2017). Breast cancer researchers have a significant role to play in disseminating information to the public on breast density. A combination of mainstream and social media, together with a well-informed and updated website, has laid the groundwork for the InforMD alliance to reach a wide audience. PMID:29492101

InforMD: a new initiative to raise public awareness about breast density.

PubMed

Hugo, Honor J; Zysk, Aneta; Dasari, Pallave; Britt, Kara; Hopper, John L; Stone, Jennifer; Thompson, Erik W; Ingman, Wendy V

2018-01-01

On a mammogram, breast density (also known as mammographic density) is shown as white and bright regions and is associated with reduced sensitivity in cancer detection and increased breast cancer risk. However, many Australian women are unaware of the significance of breast density as it is not routinely reported or discussed. In order to address this lack of knowledge, Australian breast cancer researchers with expertise in mammographic density formed the InforMD alliance (INformation FORum on Mammographic Density) in 2016. The alliance is working to raise awareness of breast density with the goal of improving breast cancer diagnosis and health outcomes for women. The InforMD website (www.InforMD.org.au) was launched in October 2016, coinciding with a major nationwide public awareness campaign by the alliance during breast cancer awareness month. The website contains unbiased, accurate, updated information on breast density. The website also provides summaries of major research articles in layperson language, recent news items related to breast density, links to relevant information for health professionals, events, and feature articles. Members of the public and health professionals can also subscribe for news updates. The interactive online Forum section facilitates discussion between health professionals, scientists and members of the public. To increase online traffic to the website, Facebook (www.facebook.com/BeInforMD) and Twitter (https://twitter.com/BeInforMD_) pages were launched in December 2016. Since its launch, InforMD has generated considerable interest. The public awareness campaign reached over 7 million Australians through a combination of newspaper, TV, radio, and online news. The website has attracted 13,058 unique visitors and 30,353 page views (data as of 19/12/2017). Breast cancer researchers have a significant role to play in disseminating information to the public on breast density. A combination of mainstream and social media, together with a well-informed and updated website, has laid the groundwork for the InforMD alliance to reach a wide audience.

Reactivity to stress and the cognitive components of math disability in grade 1 children.

PubMed

MacKinnon McQuarrie, Maureen A; Siegel, Linda S; Perry, Nancy E; Weinberg, Joanne

2014-01-01

This study investigated the relationship among working memory, processing speed, math performance, and reactivity to stress in 83 Grade 1 children. Specifically, 39 children with math disability (MD) were compared to 44 children who are typically achieving (TA) in mathematics. It is the first study to use a physiological index of stress (salivary cortisol levels) to measure children's reactivity while completing tasks that assess the core components of MD: working memory for numbers, working memory for words, digits backward, letter number sequence, digit span forward, processing speed for numbers and words, block rotation, and math tasks. Grade 1 children with MD obtained significantly lower scores on the letter number sequence and quantitative concepts tasks. Higher levels of reactivity significantly predicted poorer performance on the working memory for numbers, working memory for words, and quantitative concepts tasks for Grade 1 children, regardless of math ability. Grade 1 children with MD and higher reactivity had significantly lower scores on the letter number sequence task than the children with MD and low reactivity. The findings suggest that high reactivity impairs performance in working memory and math tasks in Grade 1 children, and young children with high reactivity may benefit from interventions aimed at lowering anxiety in stressful situations, which may improve learning. © Hammill Institute on Disabilities 2012.

Investigation on magnetoelectric behavior of (80Bi0.5Na0.5TiO3-20Bi0.5K0.5TiO3)-CoFe2O4 particulate composites

NASA Astrophysics Data System (ADS)

Liu, Sheng; Yan, Shuoqing; Yao, Lingling; He, Jun; He, Longhui; Hu, Zhaowen; Huang, Shengxiang; Deng, Lianwen

2017-12-01

Particulate magnetoelectric (ME) ceramics constituted by (1-x)(80Bi0.5Na0.5TiO3-20Bi0.5K0.5TiO3)-xCoFe2O4 [(1-x)BNKT-xCFO] (x = 0, 0.1, 0.2, 0.3, 0.4 and 1.0) were synthesized by an powder-in-sol precursor hybrid processing method and their structure, magnetic, ferroelectric, magnetodielectric (MD) and ME properties have been investigated. Results showed that the ceramics consisted of only two chemically separated phases and had homogeneous microstructure. The introduction of CFO into BNKT matrix led to the weakening of ferroelectric and dielectric properties whereas the strengthening magnetic and MD properties. The observation of the MD effect revealed the evidence of the strain-induced ME coupling and the MD value is well scaled with M2. A maximum value of ME output of 25.07 mV/cm·Oe was achieved for the 0.7BNKT-0.3CFO composite. The improved ME response together with the linear MD effect makes the ceramics promise for use in magnetic field controllable devices or magneto-electric transducers.

Reactivity to Stress and the Cognitive Components of Math Disability in Grade 1 Children

PubMed Central

MacKinnon McQuarrie, Maureen A.; Siegel, Linda S.; Perry, Nancy E.; Weinberg, Joanne

2016-01-01

This study investigated the relationship among working memory, processing speed, math performance, and reactivity to stress in 83 Grade 1 children. Specifically, 39 children with math disability (MD) were compared to 44 children who are typically achieving (TA) in mathematics. It is the first study to use a physiological index of stress (salivary cortisol levels) to measure children’s reactivity while completing tasks that assess the core components of MD: working memory for numbers, working memory for words, digits backward, letter number sequence, digit span forward, processing speed for numbers and words, block rotation, and math tasks. Grade 1 children with MD obtained significantly lower scores on the letter number sequence and quantitative concepts tasks. Higher levels of reactivity significantly predicted poorer performance on the working memory for numbers, working memory for words, and quantitative concepts tasks for Grade 1 children, regardless of math ability. Grade 1 children with MD and higher reactivity had significantly lower scores on the letter number sequence task than the children with MD and low reactivity. The findings suggest that high reactivity impairs performance in working memory and math tasks in Grade 1 children, and young children with high reactivity may benefit from interventions aimed at lowering anxiety in stressful situations, which may improve learning. PMID:23124381

Effect of dope solution temperature on the membrane structure and membrane distillation performance

NASA Astrophysics Data System (ADS)

Nawi, N. I. M.; Bilad, M. R.; Nordin, N. A. H. M.

2018-04-01

Membrane distillation (MD) is a non-isothermal process applicable to purify water using hydrophobic membrane. Membrane in MD is hydrophobic, permeable to water vapor but repels liquid water. MD membrane is expected to pose high flux, high fouling and scaling resistances and most importantly high wetting resistance. This study develops flat-sheet polyvinylidene fluoride (PVDF) membrane by exploring both liquid-liquid and liquid-solid phase inversion technique largely to improve its wetting resistance and flux performance. We hypothesize that temperature of dope solution play roles in solid-liquid separation during membrane formation and an optimum balance between liquid-liquid and liquid-solid (crystallization) separation leads to highly performance PVDF membrane. Findings obtained from differential scanning calorimeter test show that increasing dope solution temperature reduces degree of PVDF crystallinity and suppresses formation of crystalline structure. The morphological images of the resulting membranes show that at elevated dope solution temperature (40, 60, 80 and 100°C), the spherulite-like structures are formed across the thickness of membranes ascribed from due to different type of crystals. The performance of direct-contact MD shows that the obtained flux of the optimum dope temperature (60°C) of 10.8 L/m2h is comparable to commercial PTFE-based MD membrane.

[Research on outlier detection methods for determination of oil yield in oil shales using near-infrared spectroscopy].

PubMed

Zhang, Huai-zhu; Lin, Jun; Zhang, Huai-Zhu

2014-06-01

In the present paper, the outlier detection methods for determination of oil yield in oil shale using near-infrared (NIR) diffuse reflection spectroscopy was studied. During the quantitative analysis with near-infrared spectroscopy, environmental change and operator error will both produce outliers. The presence of outliers will affect the overall distribution trend of samples and lead to the decrease in predictive capability. Thus, the detection of outliers are important for the construction of high-quality calibration models. The methods including principal component analysis-Mahalanobis distance (PCA-MD) and resampling by half-means (RHM) were applied to the discrimination and elimination of outliers in this work. The thresholds and confidences for MD and RHM were optimized using the performance of partial least squares (PLS) models constructed after the elimination of outliers, respectively. Compared with the model constructed with the data of full spectrum, the values of RMSEP of the models constructed with the application of PCA-MD with a threshold of a value equal to the sum of average and standard deviation of MD, RHM with the confidence level of 85%, and the combination of PCA-MD and RHM, were reduced by 48.3%, 27.5% and 44.8%, respectively. The predictive ability of the calibration model has been improved effectively.

Seeking Optimal Nutrition for Healthy Body Mass Reduction among Former Athletes

PubMed Central

Maciejewska, Dominika; Michalczyk, Małgorzata; Czerwińska-Rogowska, Maja; Banaszczak, Marcin; Ryterska, Karina; Jakubczyk, Karolina; Piotrwski, Jakub; Hołowko, Joanna; Drozd, Arleta; Wysokińki, Paweł; Ficek, Krzysztof; Wilk, Krzysztof; Lubkowska, Anna; Cięszczyk, Paweł; Bertrand, Jerzy

2017-01-01

Abstract The aim of the study was to investigate the efficacy of 6 week Mediterranean diet or 30% calorie restriction on the fatty acid profile and eicosanoids (hydroxyoctadecadienoi acids and hydroxyeicosatetraenoic acids) concentration. Furthermore, basic biochemical variables such as insulin, glucose, HOMA-IR, and a lipid profile were estimated. The study enrolled 94 Caucasian former athletes aged 20-42, with body height of 179 ± 16.00 cm and body mass of 89.26 ± 13.25 kg who had not been active for at least 5 years. The subjects were randomly assigned to one of the three intervention groups: CR group – the 30% calorie restriction (n = 32), MD group - the Mediterranean diet (n = 34), and C group - a control group (n = 28). The pattern of nutrition was analysed before and after the experiment using the 72 h food diaries. In order to evaluate the effect of diet intervention, the following variables were measured: anthropometrics, basic biochemical variables (insulin, fasting glucose, HOMA-IR, lipid profile), fatty acids and their blood derivatives profiles. The CR group showed significantly lower levels of several biochemical variables, i.e., BMI, total cholesterol LDL, TG, total lipids, insulin and HOMA – IR (p < 0.05). Subjects consuming the MD diet significantly decreased their BMI and reduced the level of total lipids (p < 0.05). We did not find any significant changes in the C group. The analysis of the fatty acid profile revealed that the CR group had a significantly decreased EPA level (p < 0.05). The MD group showed a significantly increased level of the DHA (p < 0.05) and improvement in the omega - 3 index (p < 0.05). Subjects following the MD also showed significantly lower concentrations of 15 - hydroxyicosatetraenoic acid (15-HETE). We did not observe any significant differences between the CR and C groups. Within short time, calorie restriction helps to improve lipid variables and insulin resistance. The MD diet seems to be more advantageous in the decrease of inflammation, but does not improve basic biochemical variables. We can conclude that calorie restriction can be a good choice for former athletes, although EPA and DHA supplementation is needed. PMID:29339986

Tools for Management of Chlorinated Solvent - Contaminated Sites

DTIC Science & Technology

2009-12-03

Equations coded into  RT3D reaction module   Spreadsheet as series of  CSTRs ● Model assumes No NAPL present   ( , , , )ij i I S i j i M MD v M F C...ER‐0623 ● Mechanics  MnO4 transport and consumption  Based on series of  CSTRs  NOD kinetics  identical to RT3D  Includes cost estimating tool to

Finding of No Significant Impact, Skiffes Creek Federal Navigation Channel Maintenance Dredging, Joint Base Langley-Eustis, Fort Eustis, Virginia

DTIC Science & Technology

2014-06-06

National Marine Fisheries Service Habitat Conservation District 904 South Morris Street Oxford, MD 21654 Dear Mr. Goodger: The U.S. Army...Nadal, Teresita I NAO From: Nadal, Teresita I NAO Sent: Tuesday , February 04, 2014 2:10 PM To: ’David.L.O’Brien@noaa.gov’ Subject: Skiffes Creek EFH...Noaa.gov). Sincerely, DanielS. Morris Acting Regional Administrator File Code: H:\\S7ST1Section 7\\Non-Fisheries\\ACOE\\Infonnal\\20 I2\\Norfolk District

The Relevance of the De Broglie Velocity (V sub 1 = h/2md sub 1) to Shock Loading Induced Reactions in Lead Azide

DTIC Science & Technology

1991-09-01

CODES 18. SUBJECT TERMS (Continue on reverse if necessary and identify by block number) FIELD GROUP SUB-GROUP De Broglie Velocity Detonation Particle...Velocity Shock Induced Reaction I Lead Azide 19. ABSTRACT (Continue on reverse if necessary and identify by biock number) Availabl e experimental shock...induced reactive pressure levels for dextrinated and single crystal lead azide are compared to predicted Pv1 magnitudes. PV1 = P. CL V1 where V, = h

Installation Restoration Program Environmental Technology Development. Biodegradation of DIMP, Dieldrin, Isodrin, DBCP, and PCPMSO in Rocky Mountain Arsenal Soils

DTIC Science & Technology

1989-01-30

D-007 & Hazardous Materials Agency 1 CETHA-TE Task No. 11 . ADDRESS (City, State, and ZIP Code) 10. SOURCE OF FUNDING NUMBERS ATTN: CETHA-TE-D...PROGRAM IPROJECT TASK IWORK UNIT Aberdeen Proving Ground, MD 21010-5401 ELEMENT NO. NO. NO. ACCESSION NO. 1 . TITLE (Include SecurityClassification...Peter J. Marks 3a. TYPE OF REPORT 13b. TIME COVERED T14. DATE OF REPORT (Year, Month, Day) 115. PAGE COUNT Final FROM 1 /87 TO_1/89 11989 January 3 6

The National Shipbuilding Research Program. Application of Industrial Engineering Techniques to Reduce Workers’ Compensation and Environmental Costs

DTIC Science & Technology

1999-10-01

TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval Surface Warfare Center CD Code 2230-Design Integration...Tools Bldg 192, Room 128 9500 MacArthur Blvd Bethesda, MD 20817-5700 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S...Implementation of Task 2.4 • Task 7.0 Conduct Workshops • Task 8.0 Final Report To ensure success with the project, the research needed to be performed at the

Enabling Microscopic Simulators to Perform System Level Tasks: A System-Identification Based, Closure-on-Demand Toolkit for Multiscale Simulation Stability/Bifurcation Analysis, Optimization and Control

DTIC Science & Technology

2006-10-01

The objective was to construct a bridge between existing and future microscopic simulation codes ( kMC , MD, MC, BD, LB etc.) and traditional, continuum...kinetic Monte Carlo, kMC , equilibrium MC, Lattice-Boltzmann, LB, Brownian Dynamics, BD, or general agent-based, AB) simulators. It also, fortuitously...cond-mat/0310460 at arXiv.org. 27. Coarse Projective kMC Integration: Forward/Reverse Initial and Boundary Value Problems", R. Rico-Martinez, C. W

Pipettor Version 5.x

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thorn, David L.

Code is written in Basic to run using web-available Basic assembler, available at justbasic.com. It drives a set of stepper motors to mechanize the operation of pipetting radioactive solutions within a hot cell, and it communicates via serial port with the C4 stepper controller sold by Arrick, see http://www.arrickrobotics.com/c4md2.html. It is intended to operate stand-alone, that is, the justbasic assembler/application is downloaded onto a PC, the application runs the software program Pipettor, and the instructions are included as comments within the software.

How Do We Turn This Thing Off? A Study to Determine an Approach for Making Curtailment of Service and Closure Decisions in Health Care Facilities.

DTIC Science & Technology

1979-04-09

22a. NAME OF RESPONSIBLE INDIVIDUAL 22b TELEPHONE (Include Area Code) 22c. OFFICE SYMBOL Lawrence M. Leahy, MAJ, MS (512) 221-6345 HSHA-IHC DO Form...Facilities. Germantown, MD.: Aspen Systems Corporation, 1976. Bierman, Harold Jr., Charles R. Bonini and Warren H. Hausman . Quantitative Analysis for Business...Assessment," Topics in Health Care Financing II, No. 4 ( Summer , 1976), 109-121. Drake, David F. and Kozak, David M. "A Primer on Antitrust and Hospital

Microstructures and Mechanical Responses of Powder Metallurgy Noncombustive Magnesium Extruded Alloy by Rapid Solidification Process in Mass Production

DTIC Science & Technology

2010-05-01

Equal-Channel Angular Pressing for the Processing of Ultra-Fine Grained Materials. Scripta Mater. 1996 , 35, 143–146. 6. Saito, Y.; Tsuji, N...Mg-Al-Rare Earth Alloys. J. Alloy. Compd. 1996 , 232, 264–268. 20. Šplíchal, K.; Jurkech, L. Comparison of Oxidation of Cast and Sintered... PETERSON CODE 28 9500 MACARTHUR BLVD WEST BETHESDA MD 20817-5700 1 AIR FORCE ARMAMENT LAB AFATL DLJW W COOK EGLIN AFB FL 32542 1 BRIGGS

Interhemispheric Difference Images from Postoperative Diffusion Tensor Imaging of Gliomas

PubMed Central

Kosztyla, Robert; Reinsberg, Stefan A; Moiseenko, Vitali; Toyota, Brian

2016-01-01

Introduction Determining the full extent of gliomas during radiotherapy planning can be challenging with conventional T1 and T2 magnetic resonance imaging (MRI). The purpose of this study was to develop a method to automatically calculate differences in the fractional anisotropy (FA) and mean diffusivity (MD) values in target volumes obtained with diffusion tensor imaging (DTI) by comparing with values from anatomically homologous voxels on the contralateral side of the brain. Methods Seven patients with a histologically confirmed glioma underwent postoperative radiotherapy planning with 1.5 T MRI and computed tomography. DTI was acquired using echo planar imaging for 20 noncolinear directions with b = 1000 s/mm2 and one additional image with b = 0, repeated four times for signal averaging. The distribution of FA and MD was calculated in the gross tumor volume (GTV), shells 0-5 mm, 5-10 mm, 10-15 mm, 15-20 mm, and 20-25 mm outside the GTV, and the GTV mirrored in the left-right direction (mirGTV). All images were aligned to a template image, and FA and MD interhemispheric difference images were calculated. The difference in mean FA and MD between the regions of interest was statistically tested using two-sided paired t-tests with α = 0.05. Results The mean FA in mirGTV was 0.20 ± 0.04, which was larger than the FA in the GTV (0.12 ± 0.03) and shells 0-5 mm (0.15 ± 0.03) and 5-10 mm (0.17 ± 0.03) outside the GTV. The mean MD (×10-3 mm2/s) in mirGTV was 0.93 ± 0.09, which was smaller than the MD in the GTV (1.48 ± 0.19) and the peritumoral shells. The distribution of FA and MD interhemispheric differences followed the same trends as FA and MD values. Conclusions This study successfully implemented a method for calculation of FA and MD differences by comparison of voxel values with anatomically homologous voxels on the contralateral side of the brain. Further research is warranted to determine if radiotherapy planning using these images can be used to improve target delineation. PMID:27843735

Pairing Physician Education With Patient Activation to Improve Shared Decisions in Prostate Cancer Screening: A Cluster Randomized Controlled Trial

PubMed Central

Wilkes, Michael S.; Day, Frank C.; Srinivasan, Malathi; Griffin, Erin; Tancredi, Daniel J.; Rainwater, Julie A.; Kravitz, Richard L.; Bell, Douglas S.; Hoffman, Jerome R.

2013-01-01

BACKGROUND Most expert groups recommend shared decision making for prostate cancer screening. Most primary care physicians, however, routinely order a prostate-specific antigen (PSA) test with little or no discussion about whether they believe the potential benefits justify the risk of harm. We sought to assess whether educating primary care physicians and activating their patients to ask about prostate cancer screening had a synergistic effect on shared decision making, rates and types of discussions about prostate cancer screening, and the physician’s final recommendations. METHODS Our study was a cluster randomized controlled trial among primary care physicians and their patients, comparing usual education (control), with physician education alone (MD-Ed), and with physician education and patient activation (MD-Ed+A). Participants included 120 physicians in 5 group practices, and 712 male patients aged 50 to 75 years. The interventions comprised a Web-based educational program for all intervention physicians and MD-Ed+A patients compared with usual education (brochures from the Centers for Disease Control and Prevention). The primary outcome measure was patients’ reported postvisit shared decision making regarding prostate cancer screening; secondary measures included unannounced standardized patients’ reported shared decision making and the physician’s recommendation for prostate cancer screening. RESULTS Patients’ ratings of shared decision making were moderate and did not differ between groups. MD-Ed+A patients reported that physicians had higher prostate cancer screening discussion rates (MD-Ed+A = 65%, MD-Ed = 41%, control=38%; P <.01). Standardized patients reported that physicians seeing MD-Ed+A patients were more neutral during prostate cancer screening recommendations (MD-Ed+A=50%, MD-Ed=33%, control=15%; P <.05). Of the male patients, 80% had had previous PSA tests. CONCLUSIONS Although activating physicians and patients did not lead to significant changes in all aspects of physician attitudes and behaviors that we studied, interventions that involved physicians did have a large effect on their attitudes toward screening and in the discussions they had with patients, including their being more likely than control physicians to engage in prostate cancer screening discussions and more likely to be neutral in their final recommendations. PMID:23835818

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulations Guided by a Coarse-Grained Model.

PubMed

Chen, Yunjie; Roux, Benoît

2015-08-11

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water.

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

PubMed Central

2015-01-01

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water. PMID:26574442

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j

PubMed Central

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F.; Harger, Matthew; Torabifard, Hedieh; Cisneros, G. Andrés; Schnieders, Michael J.; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y.; Ponder, Jay W.

2017-01-01

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed. PMID:29732110

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.; Halicioglu, Timur; Werder, Thomas; Walther, Jens; Koumoutsakos, Petros; Arnold, James (Technical Monitor)

2001-01-01

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Should ground-motion records be rotated to fault-normal/parallel or maximum direction for response history analysis of buildings?

USGS Publications Warehouse

Reyes, Juan C.; Kalkan, Erol

2012-01-01

In the United States, regulatory seismic codes (for example, California Building Code) require at least two sets of horizontal ground-motion components for three-dimensional (3D) response history analysis (RHA) of building structures. For sites within 5 kilometers (3.1 miles) of an active fault, these records should be rotated to fault-normal and fault-parallel (FN/FP) directions, and two RHAs should be performed separately—when FN and then FP direction are aligned with transverse direction of the building axes. This approach is assumed to lead to two sets of responses that envelope the range of possible responses over all nonredundant rotation angles. The validity of this assumption is examined here using 3D computer models of single-story structures having symmetric (torsionally stiff) and asymmetric (torsionally flexible) layouts subjected to an ensemble of near-fault ground motions with and without apparent velocity pulses. In this parametric study, the elastic vibration period is varied from 0.2 to 5 seconds, and yield-strength reduction factors, R, are varied from a value that leads to linear-elastic design to 3 and 5. Further validations are performed using 3D computer models of 9-story structures having symmetric and asymmetric layouts subjected to the same ground-motion set. The influence of the ground-motion rotation angle on several engineering demand parameters (EDPs) is examined in both linear-elastic and nonlinear-inelastic domains to form benchmarks for evaluating the use of the FN/FP directions and also the maximum direction (MD). The MD ground motion is a new definition for horizontal ground motions for use in site-specific ground-motion procedures for seismic design according to provisions of the American Society of Civil Engineers/Seismic Engineering Institute (ASCE/SEI) 7-10. The results of this study have important implications for current practice, suggesting that ground motions rotated to MD or FN/FP directions do not necessarily provide the most critical EDPs in nonlinear-inelastic domain; however, they tend to produce larger EDPs than as-recorded (arbitrarily oriented) motions.

The Marriage Checkup: A Randomized Controlled Trial of Annual Relationship Health Checkups

PubMed Central

Cordova, James V.; Fleming, C.J. Eubanks; Morrill, Melinda Ippolito; Hawrilenko, Matt; Sollenberger, Julia W.; Harp, Amanda G.; Gray, Tatiana D.; Darling, Ellen V.; Blair, Jonathan M.; Meade, Amy E.; Wachs, Karen

2014-01-01

Objective This study assessed the efficacy of the Marriage Checkup for improving relationship health and intimacy. Method Cohabiting married couples (N=215, Mage women=44.5 years, men=47 years, 93.1% Caucasian) recruited from a northeastern U.S. metropolitan area through print and electronic media were randomly assigned to MC treatment or wait-list control. Treatment but not control couples participated in assessment and feedback visits, at the beginning of the study and again one year later. All couples completed nine sets of questionnaires over two years. Outcome measures included the Quality of Marriage Index, the Global Distress subscale of the Marital Satisfaction Inventory-Revised, the Intimate Safety Questionnaire, and the Relational Acceptance Questionnaire. Results A latent growth curve model indicated significant between group differences in intimacy at every measurement point after baseline (d ranged from .20 to .55, Md = .37), significant between group differences in women’s felt acceptance for every measurement point after baseline (d ranged from .17 to .47, Md = .34), significant between group differences in men’s felt acceptance through the 1-year-2 week follow-up (d across follow-up ranged from .11 to .40, Md = .25), and significant between group differences in relationship distress through 1-year 6-month follow-up (d across follow-up ranged from .11 to .39, Md = .23). Conclusions Longitudinal analysis of the MC supports the hypothesis that the MC significantly improves intimacy, acceptance, and satisfaction. Implications for dissemination are discussed. PMID:24932565

A meta-analysis of the benefits of mindfulness-based stress reduction (MBSR) on psychological function among breast cancer (BC) survivors.

PubMed

Huang, Hua-Ping; He, Mei; Wang, Hai-Yan; Zhou, Mengjun

2016-07-01

Psychological issue is the most common co-morbidity of women with breast cancer (BC) after receiving treatment. Effective coping with this problem is significant importance. The aim of this meta-analysis is to evaluate the benefits of mindfulness-based stress reduction (MBSR) on psychological distress among breast cancer survivors. PUBMED, EMBASE, and the Cochrane Central Register of Controlled Trials were systematically searched from their inception to June 30, 2014. Two reviewers independently reviewed and extracted the data. The primary outcomes of interest were psychological domains. Review Manager 5.3 was used to pool collected data. Nine articles involving 964 participants were identified. Compared with those in control group, patients in MBSR group have a significant improvement on psychological domains: depression [mean difference (MD), 5.09; 95 % confidence interval (CI), 3.63-6.55; P < 0.00001], anxiety (MD, 2.79; 95 % CI, 1.62-3.96; P < 0.00001), stress (MD, 4.10; 95 % CI, 2.46-5.74; P < 0.00001). MBSR can also improve the overall quality of life (QOL) (MD, -1.16; 95 % CI, -2.21 to -0.12; P = 0.03). On the basis of our findings, MBSR shows a positive effect on psychological function and QOL of breast cancer survivors. This approach can be recommended to breast cancer patients as a part of their rehabilitation.

Self-assessment on the competencies and reported improvement priorities for pediatrics residents.

PubMed

Li, Su-Ting T; Tancredi, Daniel J; Burke, Ann E; Guillot, Ann; Guralnick, Susan; Trimm, R Franklin; Mahan, John D

2012-12-01

Self-assessment and self-directed learning are essential to becoming an effective physician. To identify factors associated with resident self-assessment on the competencies, and to determine whether residents chose areas of self-assessed relative weakness as areas for improvement in their Individualized Learning Plan (ILP). We performed a cross-sectional analysis of the American Academy of Pediatrics' PediaLink ILP database. Pediatrics residents self-assessed their competency in the 6 Accreditation Council for Graduate Medical Education competencies using a color-coded slider scale with end anchors "novice" and "proficient" (0-100), and then chose at least 1 competency to improve. Multivariate regression explored the relationship between overall confidence in core competencies, sex, level of training, and degree (MD or DO) status. Correlation examined whether residents chose to improve competencies in which they rated themselves as lower. A total of 4167 residents completed an ILP in academic year 2009-2010, with residents' ratings improving from advanced beginner (48 on a 0-100 scale) in postgraduate year-1 residents (PGY-1s) to competent (75) in PGY-3s. Residents rated themselves as most competent in professionalism (mean, 75.3) and least competent in medical knowledge (mean, 55.8) and systems-based practice (mean, 55.2). In the adjusted regression model, residents' competency ratings increased by level of training and whether they were men. In PGY-3s, there was no difference between men and women. Residents selected areas for improvement that correlated to competencies where they had rated themselves lower (P < .01). Residents' self-assessment of their competencies increased by level of training, although residents rated themselves as least competent in medical knowledge and systems-based practice, even as PGY-3s. Residents tended to choose subcompetencies, which they rated as lower to focus on improving.

The stability and degradation kinetics of Sulforaphene in microcapsules based on several biopolymers via spray drying.

PubMed

Tian, Guifang; Li, Yuan; Yuan, Qipeng; Cheng, Li; Kuang, Pengqun; Tang, Pingwah

2015-05-20

Sulforaphene (SFE) was extracted from the radish seeds and the purity of SFE extracted by our laboratory was 95%. It is well known that SFE can prevent cancers. It is also known that SFE is unstable to heat. To overcome the problem, SFE microcapsules using natural biopolymers were prepared by spray drying. The results indicated that SFE microcapsules using hydroxypropyl-β-cyclodextrin (HP-β-CD), maltodextrin (MD) and isolated soybean protein (SPI) as wall materials could effectively improve its stability against heat, especially SFE-loaded HP-β-CD and MD microcapsules. The amount of SFE in the microcapsules was found 20% higher than that of the non-encapsulated SFE under 90 °C in 168 h. Our finding suggested that the rate of degradation of the non-encapsulated and encapsulated SFE with HP-β-CD, MD and SPI followed the first-order kinetics. The speed of the degradation of the encapsulated SFE in biopolymers increased from SFE with HP-β-CD, to SFE with MD, and to SFE-SPI. The non-encapsulated SFE degrades fastest. Copyright © 2015 Elsevier Ltd. All rights reserved.

An observational study of sequential protein-sparing, very low-calorie ketogenic diet (Oloproteic diet) and hypocaloric Mediterranean-like diet for the treatment of obesity.

PubMed

Castaldo, Giuseppe; Monaco, Luigi; Castaldo, Laura; Galdo, Giovanna; Cereda, Emanuele

2016-09-01

The impact of a rehabilitative multi-step dietary program consisting in different diets has been scantily investigated. In an open-label study, 73 obese patients underwent a two-phase weight loss (WL) program: a 3-week protein-sparing, very low-calorie, ketogenic diet (<500 kcal/day; Oloproteic(®) Diet) and a 6-week hypocaloric (25-30 kcal/kg of ideal body weight/day), low glycemic index, Mediterranean-like diet (hypo-MD). Both phases improved visceral adiposity, liver enzymes, GH levels, blood pressure and glucose and lipid metabolism. However, the hypo-MD was responsible for a re-increase in blood lipids and glucose tolerance parameters. Changes in visceral adiposity and glucose control-related variables were more consistent in patients with metabolic syndrome. However, in these patients the hypo-MD did not result in a consistent re-increase in glucose control-related variables. A dietary program consisting in a ketogenic regimen followed by a balanced MD appeared to be feasible and efficacious in reducing cardiovascular risk, particularly in patients with metabolic syndrome.

Sexually Transmitted Infections: Compelling Case for an Improved Screening Strategy.

PubMed

Hull, Stephen; Kelley, Seán; Clarke, Janice L

2017-09-01

Sexually Transmitted Infections: Compelling Case for an Improved Screening Strategy Stephen Hull, MHS, Seán Kelley, MD, MSc, and Janice L. Clarke, RN, BBA Editorial: Sexually Transmitted Infections-A Fixable Problem: David B. Nash, MD, MBA   S-3 Introduction   S-3 Rising Prevalence of Sexually Transmitted Diseases (STIs)   S-4 Current Screening Rates for Chlamydia and Gonorrhea   S-4 The Human Toll and Economic Burden of STI-Related Illness   S-5 Current Screening Guidelines for Chlamydia and Gonorrhea   S-5 Factors Contributing to Inadequate Screening, Diagnosis, and Treatment for STIs   S-6 Methods Used to Improve Screening Rates   S-7 Benefits of Opt-Out Screening Strategies for STIs   S-8 Cost-Effectiveness of Screening for STIs   S-8 Discussion   S-9 Conclusion   S-10.

Design of Quiet Rotorcraft Approach Trajectories: Verification Phase

NASA Technical Reports Server (NTRS)

Padula, Sharon L.

2010-01-01

Flight testing that is planned for October 2010 will provide an opportunity to evaluate rotorcraft trajectory optimization techniques. The flight test will involve a fully instrumented MD-902 helicopter, which will be flown over an array of microphones. In this work, the helicopter approach trajectory is optimized via a multiobjective genetic algorithm to improve community noise, passenger comfort, and pilot acceptance. Previously developed optimization strategies are modified to accommodate new helicopter data and to increase pilot acceptance. This paper describes the MD-902 trajectory optimization plus general optimization strategies and modifications that are needed to reduce the uncertainty in noise predictions. The constraints that are imposed by the flight test conditions and characteristics of the MD-902 helicopter limit the testing possibilities. However, the insights that will be gained through this research will prove highly valuable.

Leap-dynamics: efficient sampling of conformational space of proteins and peptides in solution.

PubMed

Kleinjung, J; Bayley, P; Fraternali, F

2000-03-31

A molecular simulation scheme, called Leap-dynamics, that provides efficient sampling of protein conformational space in solution is presented. The scheme is a combined approach using a fast sampling method, imposing conformational 'leaps' to force the system over energy barriers, and molecular dynamics (MD) for refinement. The presence of solvent is approximated by a potential of mean force depending on the solvent accessible surface area. The method has been successfully applied to N-acetyl-L-alanine-N-methylamide (alanine dipeptide), sampling experimentally observed conformations inaccessible to MD alone under the chosen conditions. The method predicts correctly the increased partial flexibility of the mutant Y35G compared to native bovine pancreatic trypsin inhibitor. In particular, the improvement over MD consists of the detection of conformational flexibility that corresponds closely to slow motions identified by nuclear magnetic resonance techniques.

52 Loop-mediated isothermal amplification PCR (LAMP) for the rapid identification of invasive meningococcal disease in the emergency department.

PubMed

Waterfield, Thomas; Patenall, Bethany; McKenna, James; Fairley, Derek

2017-12-01

Despite successful vaccination programmes meningococcal disease (MD) remains the leading infectious cause of septicaemia and death in children in the UK and Ireland. 1,2 The early diagnosis of MD significantly improves outcomes with reduced morbidity and mortality. 1,2 The early stages of MD are often indistinguishable from a simple viral illness making an early positive diagnosis of MD difficult. 1 Hibergene have developed a commercially available bedside Loop-mediated isothermal AMPlification PCR (LAMP-MD) test that is a highly sensitive 0.89 (95%CI 0.72-0.96) and specific 1.0 (95%CI 0.97-1.0) for identifying children with invasive MD (4) (figure 1).emermed;34/12/A895-a/F1F1F1Figure 1 AIMS: The aims of this RCEM funded study were:Assess the ease of use and suitability for the EDDetermine the time taken to perform the testIndependently verify LAMP-MD performance against TaqMan quantitative PCR. The LAMP-MD was assessed for practicality and ease of use within the ED including an assessment of training needs, footprint and health and safety requirements.For verification of the Hibergene LAMP-MD analyser and assay we used dry nasopharyngeal swabs sent for viral screening. Additional verification was undertaken using N. meningitidis genomic DNA spiked over a range of concentrations. This included serotypes A, B, C, W, X and Y and a dilution series to determine the limit of detection. All samples were then analysed using real time TaqMan qPCR. The LAMP-MD analyser was easy to use and could be accommodated in the EDThe mean time for detection of Meningococcal DNA was 14.01 minDetection of meningococcal serogroups A, B, C, W, X and Z was confirmedThe detection limit for dry nasopharyngeal swabs was below 2 genomic copies per µlNo non-specific amplification was observed in 17 randomly selected negative clinical swabsThe LAMP-MD assay was 100% sensitive and specific relative to real-time TaqMAN PCR. LAMP-MD is a practical, rapid point of care test that can reliably detect all Meningococcal serotypes in less than 15 min.Funding has been secured to perform a PERUKI supported study to investigate the potential for LAMP-MD in the diagnosis of meningococcal disease in children. Meningitis Research Foundation. Meningococcal Meningitis and Septicaemia Guidance Notes 2014.Ó Maoldomhnaigh, et al. Invasive meningococcal disease in children in Ireland . PMID: 27566800.NICE. Management of petechial rash .Bourke TW, et al. Diagnostic accuracy of loop-mediated isothermal amplification as a near-patient test for meningococcal disease in children . PMID: 25728843. © 2017, Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Effect of conventional physical therapy and Pilates in functionality, respiratory muscle strength and ability to exercise in hospitalized chronic renal patients: a randomized controlled trial.

PubMed

Sarmento, Lais A; Pinto, Juliana Sst; da Silva, Ana Pp; Cabral, Cristina Mn; Chiavegato, Luciana D

2017-04-01

To compare the effect of conventional physical therapy and Pilates on function, restoration, and exercise ability in hospitalized chronic renal patients. A total of 56 inpatients were randomized into two groups: Conventional physical therapy and Pilates. The primary outcomes were functionality (Barthel Index), respiratory muscle strength (manovacuometry), and ability to exercise (step test) evaluated in the following periods: preintervention, after the 5th session, and after the 10th session or at discharge. Three months after randomization, the Barthel Index was applied over the phone. At the end of the 10 sessions or at discharge, the length of hospital stay was calculated and the level of satisfaction with physical therapy care was assessed (MedRisk). Linear mixed models were used for the primary outcomes and the Student's t-test was used for length of stay and satisfaction. There was no significant between-group difference in functionality (MD -1.3; 95% CI -2.8 to 5.4), inspiratory and expiratory muscle strength (MD -1.3; 95% CI -7.3 to 4.5/MD -4.5; 95% CI -0.7 to 9.7, respectively), performance in the step test (MD -3.3; 95% CI -6.2 to 12.8), patient satisfaction with physical therapy care (MD -2.0; 95% CI -5.1 to 9.1), and length of stay (MD 4.5; 95% CI -15.9 to 6.8). Both interventions, conventional physical therapy and Pilates, showed improvements and there is no difference between them. Therefore both can be used in chronic renal patients.

Proceedings of the US Army Institute of Surgical Research Anniversary Symposium (40th), Held in San Antonio, Texas on October 26-27, 1987

DTIC Science & Technology

1989-10-01

Alteration of Onsonic Activity after Burn Injury 126 By: J. Wesley Alexander, MD, ScD Inflammatory Mediators 131 By: Roger W. Yurt, MD Burn-Related...extension of its World War II activities , defining the role of the then newly discovered antibiotic, penicillin, in the treatment of war wounds. Driven...of burn injury and resultant improvement in burn care. The following review consists of a decennial update of the Institute’s activities with emphasis

Acidity control in the North Branch Potomac

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheer, D.P.; Harris, D.C.

1982-11-01

The North Branch of the Potomac River is polluted by acid drainage from abandoned coal mines. Recent studies have shown an improvement in water quality since the construction of a large dam near Bloomington, MD; the reservoir formed by the dam intercepts and dilutes slugs of acid. In addition, secondary treatment of pulp and paper industry waste waters at Westernport, MD, results in the production of bicarbonate which also helps to neutralise the acid. The authors propose a method for determining the optimal operation of the reservoir to control acidity.

Clinical Study of Resuscitative Endovascular Balloon Occlusion of the Aorta (REBOA) for Severe Pelvic Fracture and Intra-Abdominal Hemorrhagic Shock Using Continuous Vital Signs

DTIC Science & Technology

2017-03-01

University of Maryland, Baltimore Baltimore, MD 21201 REPORT DATE: March 2017 TYPE OF REPORT: Annual PREPARED FOR: U.S. Army Medical Research ...ongoing. After FDA approval of a new novel REBOA catheter (ER-REBOATM (Prytime Medical , Boerne, TX )) in October 2015, we incorporated this catheter into...Scalea, MD 39th Annual CONFERENCE ON SHOCK – June 11-14th, Austin , TX 2. REBOA IMPROVES MEAN BLOOD PRESSURE (MBP) AND SHOCK INDEX (SI) AS MEASURED

Biphenyl 4-Hydroxylases Involved in Aucuparin Biosynthesis in Rowan and Apple Are Cytochrome P450 736A Proteins1[OPEN

PubMed Central

Kaufholdt, David; Broggini, Giovanni A.L.; Flachowsky, Henryk; Hänsch, Robert

2015-01-01

Upon pathogen attack, fruit trees such as apple (Malus spp.) and pear (Pyrus spp.) accumulate biphenyl and dibenzofuran phytoalexins, with aucuparin as a major biphenyl compound. 4-Hydroxylation of the biphenyl scaffold, formed by biphenyl synthase (BIS), is catalyzed by a cytochrome P450 (CYP). The biphenyl 4-hydroxylase (B4H) coding sequence of rowan (Sorbus aucuparia) was isolated and functionally expressed in yeast (Saccharomyces cerevisiae). SaB4H was named CYP736A107. No catalytic function of CYP736 was known previously. SaB4H exhibited absolute specificity for 3-hydroxy-5-methoxybiphenyl. In rowan cell cultures treated with elicitor from the scab fungus, transient increases in the SaB4H, SaBIS, and phenylalanine ammonia lyase transcript levels preceded phytoalexin accumulation. Transient expression of a carboxyl-terminal reporter gene construct directed SaB4H to the endoplasmic reticulum. A construct lacking the amino-terminal leader and transmembrane domain caused cytoplasmic localization. Functional B4H coding sequences were also isolated from two apple (Malus × domestica) cultivars. The MdB4Hs were named CYP736A163. When stems of cv Golden Delicious were infected with the fire blight bacterium, highest MdB4H transcript levels were observed in the transition zone. In a phylogenetic tree, the three B4Hs were closest to coniferaldehyde 5-hydroxylases involved in lignin biosynthesis, suggesting a common ancestor. Coniferaldehyde and related compounds were not converted by SaB4H. PMID:25862456

Biphenyl 4-Hydroxylases Involved in Aucuparin Biosynthesis in Rowan and Apple Are Cytochrome P450 736A Proteins.

PubMed

Sircar, Debabrata; Gaid, Mariam M; Chizzali, Cornelia; Reckwell, Dennis; Kaufholdt, David; Beuerle, Till; Broggini, Giovanni A L; Flachowsky, Henryk; Liu, Benye; Hänsch, Robert; Beerhues, Ludger

2015-06-01

Upon pathogen attack, fruit trees such as apple (Malus spp.) and pear (Pyrus spp.) accumulate biphenyl and dibenzofuran phytoalexins, with aucuparin as a major biphenyl compound. 4-Hydroxylation of the biphenyl scaffold, formed by biphenyl synthase (BIS), is catalyzed by a cytochrome P450 (CYP). The biphenyl 4-hydroxylase (B4H) coding sequence of rowan (Sorbus aucuparia) was isolated and functionally expressed in yeast (Saccharomyces cerevisiae). SaB4H was named CYP736A107. No catalytic function of CYP736 was known previously. SaB4H exhibited absolute specificity for 3-hydroxy-5-methoxybiphenyl. In rowan cell cultures treated with elicitor from the scab fungus, transient increases in the SaB4H, SaBIS, and phenylalanine ammonia lyase transcript levels preceded phytoalexin accumulation. Transient expression of a carboxyl-terminal reporter gene construct directed SaB4H to the endoplasmic reticulum. A construct lacking the amino-terminal leader and transmembrane domain caused cytoplasmic localization. Functional B4H coding sequences were also isolated from two apple (Malus × domestica) cultivars. The MdB4Hs were named CYP736A163. When stems of cv Golden Delicious were infected with the fire blight bacterium, highest MdB4H transcript levels were observed in the transition zone. In a phylogenetic tree, the three B4Hs were closest to coniferaldehyde 5-hydroxylases involved in lignin biosynthesis, suggesting a common ancestor. Coniferaldehyde and related compounds were not converted by SaB4H. © 2015 American Society of Plant Biologists. All Rights Reserved.

The influence of carbohydrate-based fat replacers with and without emulsifiers on the quality characteristics of lowfat cake.

PubMed

Khalil, A H

1998-01-01

Physical and sensory characteristics of cakes prepared with either the carbohydrate-based fat replacers N-Flate, Paselli MD 10 and Litesse (0, 25, 50 and 75% of fat weight) or fat replacers plus emulsifier (mono- and diglycerides; 0 and 3% of flour weight) were studied. Specific gravity of the batter was significantly (p < or = 0.05) improved by using the carbohydrate-based fat replacers, especially at the 25 and 50% replacement levels. The combination of the emulsifier with either Paselli MD 10 or Litesse also enhanced the specific gravity. Cakes prepared with fat replacers at the 25 and 50% levels had higher volumes, specific volume and standing heights than those of the control. Cakes prepared with fat replacers at the 25, 50 and 75% levels were more compressible than the control. Cakes prepared with Paselli MD 10 had the highest volumes, specific volume, standing heights and compressibilities. Incorporation of emulsifier with fat replacers improved cake volumes, standing heights and compressibilities. Cakes prepared with fat replacers exhibited higher crust and crumb color values compared to the control. Cakes prepared with 25 or 50% fat replacers had higher mean scores for flavor, softness and eating quality than the control. Incorporation of emulsifier with fat replacers did not affect the crust color, crumb color and flavor, but significantly (p < or = 0.05) improved softness and eating quality.

Molecular Dynamics Analysis of Lysozyme Protein in Ethanol-Water Mixed Solvent Environment

NASA Astrophysics Data System (ADS)

Ochije, Henry Ikechukwu

Effect of protein-solvent interaction on the protein structure is widely studied using both experimental and computational techniques. Despite such extensive studies molecular level understanding of proteins and some simple solvents is still not fully understood. This work focuses on detailed molecular dynamics simulations to study of solvent effect on lysozyme protein, using water, alcohol and different concentrations of water-alcohol mixtures as solvents. The lysozyme protein structure in water, alcohol and alcohol-water mixture (0-12% alcohol) was studied using GROMACS molecular dynamics simulation code. Compared to water environment, the lysozome structure showed remarkable changes in solvents with increasing alcohol concentration. In particular, significant changes were observed in the protein secondary structure involving alpha helices. The influence of alcohol on the lysozyme protein was investigated by studying thermodynamic and structural properties. With increasing ethanol concentration we observed a systematic increase in total energy, enthalpy, root mean square deviation (RMSD), and radius of gyration. a polynomial interpolation approach. Using the resulting polynomial equation, we could determine above quantities for any intermediate alcohol percentage. In order to validate this approach, we selected an intermediate ethanol percentage and carried out full MD simulation. The results from MD simulation were in reasonably good agreement with that obtained using polynomial approach. Hence, the polynomial approach based method proposed here eliminates the need for computationally intensive full MD analysis for the concentrations within the range (0-12%) studied in this work.

[Cloning of human CD45 gene and its expression in Hela cells].

PubMed

Li, Jie; Xu, Tianyu; Wu, Lulin; Zhang, Liyun; Lu, Xiao; Zuo, Daming; Chen, Zhengliang

2015-11-01

To clone human CD45 gene PTPRC and establish Hela cells overexpressing recombinant human CD45 protein. The intact cDNA encoding human CD45 amplified using RT-PCR from the total RNA extracted from peripheral blood mononuclear cells (PBMCs) of a healthy donor was cloned into pMD-18T vector. The CD45 cDNA fragment amplified from the pMD-18T-CD45 by PCR was inserted to the coding region of the PcDNA3.1-3xflag vector, and the resultant recombinant expression vector PcDNA3.1-3xflag-CD45 was transfected into Hela cells. The expression of CD45 in Hela cells was detected by flow cytometry and Western blotting, and the phosphastase activity of CD45 was quantified using an alkaline phosphatase assay kit. The cDNA fragment of about 3 900 bp was amplified from human PBMCs and cloned into pMD-18T vector. The recombinant expression vector PcDNA3.1-3xflag-CD45 was constructed, whose restriction maps and sequence were consistent with those expected. The expression of CD45 in transfected Hela cells was detected by flow cytometry and Western blotting, and the expressed recombinant CD45 protein in Hela cells showed a phosphastase activity. The cDNA of human CD45 was successfully cloned and effectively expressed in Hela cells, which provides a basis for further exploration of the functions of CD45.

Inspiratory muscle training improves respiratory muscle strength, functional capacity and quality of life in patients with chronic kidney disease: a systematic review.

PubMed

de Medeiros, Ana Irene Carlos; Fuzari, Helen Kerlen Bastos; Rattesa, Catarina; Brandão, Daniella Cunha; de Melo Marinho, Patrícia Érika

2017-04-01

Does inspiratory muscle training improve respiratory muscle strength, functional capacity, lung function and quality of life of patients with chronic kidney disease? Does inspiratory muscle training improve these outcomes more than breathing exercises? Systematic review and meta-analysis of randomised trials. People with chronic kidney disease undergoing dialysis treatment. The primary outcomes were: maximal inspiratory pressure, maximal expiratory pressure, and distance covered on the 6-minute walk test. The secondary outcomes were: forced vital capacity, forced expiratory volume in the first second (FEV 1 ), and quality of life. The search identified four eligible studies. The sample consisted of 110 participants. The inspiratory muscle training used a Threshold ® or PowerBreathe ® device, with a load ranging from 30 to 60% of the maximal inspiratory pressure and lasting from 6 weeks to 6 months. The studies showed moderate to high risk of bias, and the quality of the evidence was rated low or very low, due to the studies' methodological limitations. The meta-analysis showed that inspiratory muscle training significantly improved maximal inspiratory pressure (MD 23 cmH 2 O, 95% CI 16 to 29) and the 6-minute walk test distance (MD 80m, 95% CI 41 to 119) when compared with controls. Significant benefits in lung function and quality of life were also identified. When compared to breathing exercises, significant benefits were identified in maximal expiratory pressure (MD 6 cmH 2 O, 95% CI 2 to 10) and FEV 1 (MD 0.24litres 95% CI 0.14 to 0.34), but not maximal inspiratory pressure or forced vital capacity. In patients with chronic renal failure on dialysis, inspiratory muscle training with a fixed load significantly improves respiratory muscle strength, functional capacity, lung function and quality of life. The evidence for these benefits may be influenced by some sources of bias. PROSPERO (CRD 42015029986). [de Medeiros AIC, Fuzari HKB, Rattesa C, Brandão DC, de Melo Marinho PÉ (2017) Inspiratory muscle training improves respiratory muscle strength, functional capacity and quality of life in patients with chronic kidney disease: a systematic review. Journal of Physiotherapy 63: 76-83]. Copyright © 2017 Australian Physiotherapy Association. Published by Elsevier B.V. All rights reserved.

Short-Term (<8 Weeks) High-Intensity Interval Training in Diseased Cohorts.

PubMed

Blackwell, James E M; Doleman, Brett; Herrod, Philip J J; Ricketts, Samuel; Phillips, Bethan E; Lund, Jonathan N; Williams, John P

2018-04-21

Exercise training regimes can lead to improvements in measures of cardiorespiratory fitness (CRF), improved general health, and reduced morbidity and overall mortality risk. High intensity interval training (HIIT) offers a time-efficient approach to improve CRF in healthy individuals, but the relative benefits of HIIT compared to traditional training methods are unknown in across different disease cohorts. This systematic review and meta-analysis compares CRF gains in randomised controlled trials of short-term (<8 weeks) HIIT vs. either no exercise control (CON) or moderate continuous exercise training (MCT) within diseased cohorts. Literature searches of the following databases were performed: MEDLINE, EMBASE, CINAHL, AMED, and PubMed (all from inception to 1st December 2017), with further searches of Clinicaltrials.gov and citations via Google Scholar. Primary outcomes were effect upon CRF variables; VO2peak and Anaerobic Threshold (AT). Thirty-nine studies met the inclusion criteria. HIIT resulted in a clinically significant increase in VO2peak compared with CON (mean difference (MD) 3.32 ml[BULLET OPERATOR]kg[BULLET OPERATOR]min; 95% CI 2.56 to 2.08). Overall HIIT provided added benefit to VO2peak over MCT (MD 0.79 ml[BULLET OPERATOR]kg[BULLET OPERATOR]min; 95% CI 0.20 to 1.39). The benefit of HIIT was most marked in patients with cardiovascular disease when compared to MCT (VO2peak (MD 1.66 ml[BULLET OPERATOR]kg[BULLET OPERATOR]min; 95% CI 0.60 to 2.73); AT (MD 1.61 ml[BULLET OPERATOR]kg[BULLET OPERATOR]min; 95% CI 0.33 to 2.90)). HIIT elicits improvements in objective measures of CRF within 8 weeks in diseased cohorts compared to no intervention. When compared to MCT, HIIT imparts statistically significant additional improvements in measures of CRF, with clinically important additional improvements in VO2peak in cardiovascular patients. Comparative efficacy of HIIT vs MCT combined with an often reduced time commitment may warrant HIIT's promotion as a viable clinical exercise intervention.This is an open-access article distributed under the terms of the Creative Commons Attribution-Non Commercial-No Derivatives License 4.0 (CCBY-NC-ND), where it is permissible to download and share the work provided it is properly cited. The work cannot be changed in any way or used commercially without permission from the journal.

Theory and practice of conventional adventitious virus testing.

PubMed

Gregersen, Jens-Peter

2011-01-01

CONFERENCE PROCEEDING Proceedings of the PDA/FDA Adventitious Viruses in Biologics: Detection and Mitigation Strategies Workshop in Bethesda, MD, USA; December 1-3, 2010 Guest Editors: Arifa Khan (Bethesda, MD), Patricia Hughes (Bethesda, MD) and Michael Wiebe (San Francisco, CA) For decades conventional tests in cell cultures and in laboratory animals have served as standard methods for broad-spectrum screening for adventitious viruses. New virus detection methods based on molecular biology have broadened and improved our knowledge about potential contaminating viruses and about the suitability of the conventional test methods. This paper summarizes and discusses practical aspects of conventional test schemes, such as detectability of various viruses, questionable or false-positive results, animal numbers needed, time and cost of testing, and applicability for rapidly changing starting materials. Strategies to improve the virus safety of biological medicinal products are proposed. The strategies should be based upon a flexible application of existing and new methods along with a scientifically based risk assessment. However, testing alone does not guarantee the absence of adventitious agents and must be accompanied by virus removing or virus inactivating process steps for critical starting materials, raw materials, and for the drug product.

A meta-analysis of efficacy of Morus alba Linn. to improve blood glucose and lipid profile.

PubMed

Phimarn, Wiraphol; Wichaiyo, Kittisak; Silpsavikul, Khuntawan; Sungthong, Bunleu; Saramunee, Kritsanee

2017-06-01

The previous studies have reported the Morus alba may improve blood glucose and lipid profile. The evidence from these studies is not consistent. This meta-analysis was to evaluate efficacy of products derived from M. alba on blood glucose and lipid levels. Literature was reviewed via international database (PubMed, PubMed Central, ScienceDirect, and SciSearch) and Thai databases. Thirteen RCTs with high quality, assessed by Jadad score, were included. M. alba expressed a significant reduction in postprandial glucose (PPG) at 30 min (MD -1.04, 95 % CI -1.36, -0.73), 60 min (MD -0.87, 95 % CI -1.27, -0.48) and 90 min (MD -0.55, 95 % CI -0.87, -0.22). The difference was not found in the levels of other glycaemic (FBS, HbA1C, or HOMA-IR) and lipidaemic (TC, TG, LDL, or HDL) markers. Serious adverse effects were found neither in the control nor in the group received M. alba. Products derived from M. alba can effectively contribute to the reduction in PPG levels, but large-scale RCTs would be informative.

Wheeled mobility device transportation safety in fixed route and demand-responsive public transit vehicles within the United States.

PubMed

Frost, Karen L; van Roosmalen, Linda; Bertocci, Gina; Cross, Douglas J

2012-01-01

An overview of the current status of wheelchair transportation safety in fixed route and demand-responsive, non-rail, public transportation vehicles within the US is presented. A description of each mode of transportation is provided, followed by a discussion of the primary issues affecting safety, accessibility, and usability. Technologies such as lifts, ramps, securement systems, and occupant restraint systems, along with regulations and voluntary industry standards have been implemented with the intent of improving safety and accessibility for individuals who travel while seated in their wheeled mobility device (e.g., wheelchair or scooter). However, across both fixed route and demand-responsive transit systems a myriad of factors such as nonuse and misuse of safety systems, oversized wheeled mobility devices, vehicle space constraints, and inadequate vehicle operator training may place wheeled mobility device (WhMD) users at risk of injury even under non-impact driving conditions. Since WhMD-related incidents also often occur during the boarding and alighting process, the frequency of these events, along with factors associated with these events are described for each transit mode. Recommendations for improving WhMD transportation are discussed given the current state of

Structure-Guided Engineering of α-Keto Acid Decarboxylase for the Production of Higher Alcohols at Elevated Temperature.

PubMed

Sutiono, Samuel; Carsten, Jörg; Sieber, Volker

2018-06-28

Branched chain keto acid decarboxylases (KDCs) are a class of enzymes that catalyze the decarboxylation of α-keto acids. It is a key enzyme for production of higher alcohols in vivo and in vitro. However, the two most active KDCs (KivD and KdcA) have only moderate thermostability (<55 °C) hindering the production of the alcohols at high temperatures. In this study, structure-guided engineering toward improved thermostability of KdcA is outlined. Several strategies such as, stabilization of the catalytic center, surface engineering, and optimization of dimer interactions were applied. With 7 point mutations, our mutant (7M.D) showed an increase of T501h by 14.8 °C without compromising its substrate specificity. 7M.D exhibited >400-fold improvement of half-life at 70 °C and >600-fold increase in process stability in the presence of 4 % isobutanol at 50 °C. 7M.D is more promising for the production of higher alcohols in thermophiles (>65 °C) as well as in cell-free applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

75 FR 6162 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-81 (MD-81), DC-9-82 (MD-82...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-08

... Corporation Model DC- 9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD-83), DC-9-87 (MD-87), and MD-88 Airplanes... Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD-83), DC-9-87 (MD-87), and MD-88 airplanes. This...., Washington, DC 20590, between 9 a.m. and 5 p.m., Monday through Friday, except Federal holidays. For service...

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

PubMed

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

Candidate molten salt investigation for an accelerator driven subcritical core

NASA Astrophysics Data System (ADS)

Sooby, E.; Baty, A.; Beneš, O.; McIntyre, P.; Pogue, N.; Salanne, M.; Sattarov, A.

2013-09-01

We report a design for accelerator-driven subcritical fission in a molten salt core (ADSMS) that utilizes a fuel salt composed of NaCl and transuranic (TRU) chlorides. The ADSMS core is designed for fast neutronics (28% of neutrons >1 MeV) to optimize TRU destruction. The choice of a NaCl-based salt offers benefits for corrosion, operating temperature, and actinide solubility as compared with LiF-based fuel salts. A molecular dynamics (MD) code has been used to estimate properties of the molten salt system which are important for ADSMS design but have never been measured experimentally. Results from the MD studies are reported. Experimental measurements of fuel salt properties and studies of corrosion and radiation damage on candidate metals for the core vessel are anticipated. A special thanks is due to Prof. Paul Madden for introducing the ADSMS group to the concept of using the molten salt as the spallation target, rather than a conventional heavy metal spallation target. This feature helps to optimize this core as a Pu/TRU burner.

Molecular dynamics study of Al and Ni 3Al sputtering by Al clusters bombardment

NASA Astrophysics Data System (ADS)

Zhurkin, Eugeni E.; Kolesnikov, Anton S.

2002-06-01

The sputtering of Al and Ni 3Al (1 0 0) surfaces induced by impact of Al ions and Al N clusters ( N=2,4,6,9,13,55) with energies of 100 and 500 eV/atom is studied at atomic scale by means of classical molecular dynamics (MD). The MD code we used implements many-body tight binding potential splined to ZBL at short distances. Special attention has been paid to model dense cascades: we used quite big computation cells with lateral periodic and damped boundary conditions. In addition, long simulation times (10-25 ps) and representative statistics (up to 1000 runs per each case) were considered. The total sputtering yields, energy and time spectrums of sputtered particles, as well as preferential sputtering of compound target were analyzed, both in the linear and non-linear regimes. The significant "cluster enhancement" of sputtering yield was found for cluster sizes N⩾13. In parallel, we estimated collision cascade features depending on cluster size in order to interpret the nature of observed non-linear effects.

Simulating the Response of a Composite Honeycomb Energy Absorber. Part 2; Full-Scale Impact Testing

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Annett, Martin S.; Jackson, Karen E.; Polanco, Michael A.

2012-01-01

NASA has sponsored research to evaluate an externally deployable composite honeycomb designed to attenuate loads in the event of a helicopter crash. The concept, designated the Deployable Energy Absorber (DEA), is an expandable Kevlar(Registered TradeMark) honeycomb. The DEA has a flexible hinge that allows the honeycomb to be stowed collapsed until needed during an emergency. Evaluation of the DEA began with material characterization of the Kevlar(Registered TradeMark)-129 fabric/epoxy, and ended with a full-scale crash test of a retrofitted MD-500 helicopter. During each evaluation phase, finite element models of the test articles were developed and simulations were performed using the dynamic finite element code, LS-DYNA(Registered TradeMark). The paper will focus on simulations of two full-scale impact tests involving the DEA, a mass-simulator and a full-scale crash of an instrumented MD-500 helicopter. Isotropic (MAT24) and composite (MAT58) material models, which were assigned to DEA shell elements, were compared. Based on simulations results, the MAT58 model showed better agreement with test.

Improving Health Outcomes for Patients with Depression: A Population Health Imperative. Report on an Expert Panel Meeting

PubMed Central

Skoufalos, Alexis; Medalia, Alice; Fendrick, A. Mark

2016-01-01

Improving Health Outcomes for Patients with Depression: A Population Health Imperative. Report on an Expert Panel Meeting Janice L. Clarke, RN, Alexis Skoufalos, EdD, Alice Medalia, PhD, and A. Mark Fendrick, MD Editorial: A Call to Action: David B. Nash, MD, MBA   S-2 Overview: Depression and the Population Health Imperative   S-3 Promoting Awareness of the Issues and Opportunities for Improvement   S-5 Cognitive Dysfunction in Affective Disorders   S-5 Critical Role of Employers in Improving Health Outcomes for Employees with Depression   S-6 Closing the Behavioral Health Professional and Process Gaps   S-6 Achieving the Triple Aim for Patients with Depressive Disorders   S-6 Improving the Experience of Care for Patients with Depression   S-6 Improving Quality of Care and Health Outcomes for Patients with Depression   S-7 Changing the Cost of Care Discussion from How Much to How Well   S-8 Panel Insights and Recommendations   S-9 Conclusion   S-10 PMID:27636743

Multiple Causal Links Between Magnocellular-Dorsal Pathway Deficit and Developmental Dyslexia.

PubMed

Gori, Simone; Seitz, Aaron R; Ronconi, Luca; Franceschini, Sandro; Facoetti, Andrea

2016-10-17

Although impaired auditory-phonological processing is the most popular explanation of developmental dyslexia (DD), the literature shows that the combination of several causes rather than a single factor contributes to DD. Functioning of the visual magnocellular-dorsal (MD) pathway, which plays a key role in motion perception, is a much debated, but heavily suspected factor contributing to DD. Here, we employ a comprehensive approach that incorporates all the accepted methods required to test the relationship between the MD pathway dysfunction and DD. The results of 4 experiments show that (1) Motion perception is impaired in children with dyslexia in comparison both with age-match and with reading-level controls; (2) pre-reading visual motion perception-independently from auditory-phonological skill-predicts future reading development, and (3) targeted MD trainings-not involving any auditory-phonological stimulation-leads to improved reading skill in children and adults with DD. Our findings demonstrate, for the first time, a causal relationship between MD deficits and DD, virtually closing a 30-year long debate. Since MD dysfunction can be diagnosed much earlier than reading and language disorders, our findings pave the way for low resource-intensive, early prevention programs that could drastically reduce the incidence of DD. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Molecular dynamics simulations through GPU video games technologies

PubMed Central

Loukatou, Styliani; Papageorgiou, Louis; Fakourelis, Paraskevas; Filntisi, Arianna; Polychronidou, Eleftheria; Bassis, Ioannis; Megalooikonomou, Vasileios; Makałowski, Wojciech; Vlachakis, Dimitrios; Kossida, Sophia

2016-01-01

Bioinformatics is the scientific field that focuses on the application of computer technology to the management of biological information. Over the years, bioinformatics applications have been used to store, process and integrate biological and genetic information, using a wide range of methodologies. One of the most de novo techniques used to understand the physical movements of atoms and molecules is molecular dynamics (MD). MD is an in silico method to simulate the physical motions of atoms and molecules under certain conditions. This has become a state strategic technique and now plays a key role in many areas of exact sciences, such as chemistry, biology, physics and medicine. Due to their complexity, MD calculations could require enormous amounts of computer memory and time and therefore their execution has been a big problem. Despite the huge computational cost, molecular dynamics have been implemented using traditional computers with a central memory unit (CPU). A graphics processing unit (GPU) computing technology was first designed with the goal to improve video games, by rapidly creating and displaying images in a frame buffer such as screens. The hybrid GPU-CPU implementation, combined with parallel computing is a novel technology to perform a wide range of calculations. GPUs have been proposed and used to accelerate many scientific computations including MD simulations. Herein, we describe the new methodologies developed initially as video games and how they are now applied in MD simulations. PMID:27525251

A comparison of the clinical characteristics of women with recurrent major depression with and without suicidal symptomatology.

PubMed

Bi, B; Xiao, X; Zhang, H; Gao, J; Tao, M; Niu, H; Wang, Y; Wang, Q; Chen, C; Sun, N; Li, K; Fu, J; Gan, Z; Sang, W; Zhang, G; Yang, L; Tian, T; Li, Q; Yang, Q; Sun, L; Li, Ying; Rong, H; Guan, C; Zhao, X; Ye, D; Zhang, Y; Ma, Z; Li, H; He, K; Chen, J; Cai, Y; Zhou, C; Luo, Y; Wang, S; Gao, S; Liu, J; Guo, L; Guan, J; Kang, Z; Di, D; Li, Yajuan; Shi, S; Li, Yihan; Chen, Y; Flint, J; Kendler, K; Liu, Y

2012-12-01

The relationship between recurrent major depression (MD) in women and suicidality is complex. We investigated the extent to which patients who suffered with various forms of suicidal symptomatology can be distinguished from those subjects without such symptoms. We examined the clinical features of the worst episode in 1970 Han Chinese women with recurrent DSM-IV MD between the ages of 30 and 60 years from across China. Student's t tests, and logistic and multiple logistic regression models were used to determine the association between suicidality and other clinical features of MD. Suicidal symptomatology is significantly associated with a more severe form of MD, as indexed by both the number of episodes and number of MD symptoms. Patients reporting suicidal thoughts, plans or attempts experienced a significantly greater number of stressful life events. The depressive symptom most strongly associated with lifetime suicide attempt was feelings of worthlessness (odds ratio 4.25, 95% confidence interval 2.9-6.3). Excessive guilt, diminished concentration and impaired decision-making were also significantly associated with a suicide attempt. This study contributes to the existing literature on risk factors for suicidal symptomatology in depressed women. Identifying specific depressive symptoms and co-morbid psychiatric disorders may help improve the clinical assessment of suicide risk in depressed patients. These findings could be helpful in identifying those who need more intense treatment strategies in order to prevent suicide.

Upper limb training using Wii Sports Resort for children with hemiplegic cerebral palsy: a randomized, single-blind trial.

PubMed

Chiu, Hsiu-Ching; Ada, Louise; Lee, Hsin-Min

2014-10-01

To investigate whether Wii Sports Resort training is effective and if any benefits are maintained. Randomized, single-blind trial. Sixty-two hemiplegic children with cerebral palsy (6-13 years). Experimental group undertook six weeks of home-based Wii Sports Resort training plus usual therapy, while the control group received usual therapy. Outcomes were coordination, strength, hand function, and carers' perception of hand function, measured at baseline, six, and 12 weeks by a blinded assessor. There was a trend of mean difference (MD) for the experimental group to have more grip strength by six (MD 4.0 N, 95% confidence interval (CI) -0.8 to 8.8, p = 0.10) and 12 (MD 4.1 N, 95% CI -2.1 to 10.3, p = 0.19) weeks, and to have a higher quantity of hand function according to carers' perception by six (MD 4.5 N, 95% CI -0.7 to 9.7, p = 0.09) and strengthened by 12 (MD 6.4, 95% CI 0.6 to 12.3, p = 0.03) weeks than the control group. There was no difference between groups in coordination and hand function by six or 12 weeks. Wii training did not improve coordination, strength, or hand function. Beyond the intervention, carers perceived that the children used their hands more. © The Author(s) 2014.

[Health inequities in mood disorders based on material and social deprivation in dwelling sectors ].

PubMed

Vanasse, Alain; Courteau, Josiane; Lesage, Alain; Fleury, Marie-Josée; Grégoire, Jean-Pierre; Moisan, Jocelyne; Lauzier, Sophie; Bergeron, Claude

2012-12-01

To compare mood disorder (MD) prevalence in Quebec in 2006, and compare health services and medication use, mortality and morbidity in patients with MD based on sex and the dwelling sector level of material and social deprivation. The objective was also to identify subgroups of individuals using health services in a larger proportion and having a higher risk of morbidity and mortality. We conducted a secondary analysis of the Régie de l’assurance maladie du Québec medico-administrative data. The cohort is composed of adults diagnosed with MD and living in Quebec in 2006. Variables include: physician consultation, medication demand, consultation for substance or alcohol abuse, emergency visit, hospitalization for a mental disorder, and death. Dwelling sector types are defined by crossing Pampalon material and social deprivation quintiles. MD prevalence in 2006 was 3.06% (177 850 patients), with prevalence in women 1.7-fold with respect to men. Findings show a higher MD prevalence as well as a higher mortality and morbidity rate in materially and socially deprived dwelling sectors. Young men also represent a specifically vulnerable subgroup for many study variables. Public policies aimed at improving material conditions (income, education, employment) and breaking out social isolation would have an important impact on the population mental health. Public health program development should pay close attention to young men population.

Comparative proteomics and protein profile related to phenolic compounds and antioxidant activity in germinated Oryza sativa 'KDML105' and Thai brown rice 'Mali Daeng' for better nutritional value.

PubMed

Maksup, Sarunyaporn; Pongpakpian, Sarintip; Roytrakul, Sittiruk; Cha-Um, Suriyan; Supaibulwatana, Kanyaratt

2018-01-01

Brown rice (BR) and germinated brown rice (GBR) are considered as prime sources of carbohydrate and bioactive compounds for more than half of the populations worldwide. Several studies have reported on the proteomics of BR and GBR; however, the proteomic profiles related to the synthesis of bioactive compounds are less well documented. In the present study, BR and GBR were used in a comparative analysis of the proteomic and bioactive compound profiles for two famous Thai rice varieties: Khao Dawk Mali 105 (KDML) and Mali Daeng (MD). The proteomes of KDML and MD revealed differences in the expression patterns of proteins after germination. Total phenolic compound content, anthocyanin contents and antioxidant activity of red rice MD was approximately 2.6-, 2.2- and 9.2-fold higher, respectively, compared to that of the white rice KDML. Moreover, GBR of MD showed higher total anthocyanin content and greater antioxidant activity, which is consistent with the increase expression of several proteins involved in the biosynthesis of phenolic compounds and protection against oxidative stress. Red rice MD exhibits higher nutrient values compared to white rice KDML and the appropriate germination of brown rice could represent a method for improving health-related benefits. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Translabyrinthine vestibular neurectomy and simultaneous cochlear implant for Ménière's disease.

PubMed

Canzi, Pietro; Manfrin, Marco; Perotti, Marco; Aprile, Federico; Quaglieri, Silvia; Rebecchi, Elisabetta; Locatelli, Giulia; Benazzo, Marco

2017-01-01

Surgical management of Ménière's disease (MD) is recommended in case of medical and intratympanic treatment failures. Translabyrinthine vestibular nerve section has been considered the gold standard for denervation procedures in order to control vertigo attacks, although at the cost of sacrificing residual hearing. To the best of our knowledge, no work has been published with regard to a group of patients submitted to translabyrinthine vestibular neurectomy and simultaneous cochlear implant for MD. The aim of the present study was to assess the effectiveness of translabyrinthine vestibular nerve section and simultaneous cochlear implant in a prospective study. All adult patients (over 18 years of age) with a diagnosis of intractable unilateral definite MD and useless residual hearing function were enrolled after medical and intratympanic treatment failures. Pre- and postoperative otoneurological evaluation concerned: frequency of vertigo attacks, head impulse test and caloric testing, pure tone average and speech perception audiometry in quiet conditions, tinnitus handicap inventory test, functional level scale and rate of vertigo control, dizziness handicap inventory test, and MD patient-oriented severity index. At least 6 months of follow-up were needed to be enrolled in the study. Four patients were included in the study. Translabyrinthine vestibular nerve section and simultaneous cochlear implant seemed to considerably improve the disabling effects of MD, achieving a good control of vestibular symptoms (mean pre/postoperative vertigo attacks per month: 16.5/0), resolving hearing loss (mean pre/postoperative pure tone average in the affected ear: 86.2/32.5 dB), improving the tinnitus (mean pre/postoperative tinnitus handicap inventory test: 77.2/6), and finally increasing the overall quality-of-life parameters. In our preliminary report, translabyrinthine vestibular nerve section and simultaneous cochlear implant showed encouraging results in order to definitively control both vestibular and cochlear symptoms during the same therapeutic procedure.

Epsilon aminocaproic acid reduces blood transfusion and improves the coagulation test after pediatric open-heart surgery: a meta-analysis of 5 clinical trials.

PubMed

Lu, Jun; Meng, Haoyu; Meng, Zhaoyi; Sun, Ying; Pribis, John P; Zhu, Chunyan; Li, Quan

2015-01-01

Excessive postoperative blood loss after cardiopulmonary bypass is a common problem, especially in patients suffering from congenital heart diseases. The efficacy of epsilon aminocaproic acid (EACA) as a prophylactic treatment for postoperative bleeding after pediatric open-heart surgery has not been determined. This meta-analysis investigates the efficacy of EACA in the minimization of bleeding and blood transfusion and the maintenance of coagulation tests after pediatric open-heart surgery. A comprehensive literature search was performed to identify all randomized clinical trials on the subject. PubMed, Embase, the Cochrane Library, and the Chinese Medical Journal Network were screened. The primary outcome used for the analysis was postoperative blood loss. Secondary outcomes included postoperative blood transfusion, re-exploration rate and postoperative coagulation tests. The mean difference (MD) and risk ratio (RR) with 95% confidence intervals (CI) were used as summary statistics. Five trials were included in this meta-analysis of 515 patients. Prophylactic EACA was associated with a reduction in postoperative blood loss, but this difference did not reach statistical significance (MD: -7.08; 95% CI: -16.11 to 1.95; P = 0.12). Patients treated with EACA received fewer postoperative blood transfusions, including packed red blood cells (MD: -8.36; 95% CI: -12.63 to -4.09; P = 0.0001), fresh frozen plasma (MD: -3.85; 95% CI: -5.63 to -2.08; P < 0.0001), and platelet concentrate (MD: -10.66; 95% CI: -18.45 to -2.87; P = 0.007), and had a lower re-exploration rate (RR: 0.46; 95% CI: 0.23 to 0.92; P = 0.03). Prophylactic EACA also improved coagulation tests 6 hours after open-heart surgery. Prophylactic EACA minimizes postoperative blood transfusion and helps maintain coagulation in pediatric patients undergoing open-heart surgery. Therefore, the results of this study indicate that adjunctive EACA is a good choice for the prevention of postoperative blood transfusion following pediatric cardiac surgery.

Teaching medicine with the help of "Dr. House".

PubMed

Jerrentrup, Andreas; Mueller, Tobias; Glowalla, Ulrich; Herder, Meike; Henrichs, Nadine; Neubauer, Andreas; Schaefer, Juergen R

2018-01-01

TV series such as "House MD", "Grey´s Anatomy" or "Emergency Room" are well perceived by medical students. Seminars featuring medical TV series such as "House MD" might serve as door-opener to attract medical students to learn more about rare diseases. The TV series "House MD" is troublesome for the main character Dr. House is an excellent diagnostician but at the same time a rather misanthropic person. Therefore, lecturing medicine with the help of "House MD" requires constant evaluation. From 2008 to 2016 we are using the well-known TV series "House MD" continuously to attract medical students and teach them about rare diseases as well as diagnostic strategies. We collected from 213 students a detailed questionnaire assessing their learning experience. 76.6% of our students (n = 157) reported to watching medical dramas on a regular basis. The Dr. House seminar was compared to traditional seminars and our students reported an improved learning effect (69.9%), better concentration (89.7%), higher motivation to participate (88.7%), and more fun (86.7%) (all p<0.001). The students see Dr. House's behavior quite critically. Likert assessment on a 5-point scale identified strong disagreement with Dr. House´s interpersonal skills in dealing with his colleagues (median = 1) and patients (median = 1). At the same time, the students strongly agreed with his outstanding diagnostic (median = 5) and therapeutic capabilities (median = 4). Medical students visiting a Dr. House teaching seminar are highly motivated to learn more about rare diseases. They were positively influenced by TV series such as Dr. House to improve their diagnostic and clinical skills. At the same time, they are critical enough not to see Dr. House as a role model for their own personality. Well performed medical TV shows such as Dr. House can successfully be used in an educational setting to motivate medical students to come into seminars to learn more about rare diseases.

Reducing Teacher Stress.

ERIC Educational Resources Information Center

Docking, R. A.; Docking, E.

1984-01-01

Reports on a case study of inservice training conducted to enhance the teacher/student relationship and reduce teacher anxiety. Found significant improvements in attitudes, classroom management activities, and lower anxiety among teachers. (MD)

White matter microstructure and developmental improvement of hyperactive/impulsive symptoms in attention-deficit/hyperactivity disorder.

PubMed

Francx, Winke; Zwiers, Marcel P; Mennes, Maarten; Oosterlaan, Jaap; Heslenfeld, Dirk; Hoekstra, Pieter J; Hartman, Catharina A; Franke, Barbara; Faraone, Stephen V; O'Dwyer, Laurence; Buitelaar, Jan K

2015-12-01

A developmental improvement of symptoms in attention-deficit/hyperactivity disorder (ADHD) is frequently reported, but the underlying neurobiological substrate has not been identified. The aim of this study was to determine whether white matter microstructure is related to developmental improvement of ADHD symptoms. A cross-sectional magnetic resonance imaging (MRI) analysis was embedded in a prospective follow-up of an adolescent cohort of ADHD and control subjects (NeuroIMAGE). Mean age at baseline was 11.9 years, mean interval of follow-up was 5.9 years. About 75.3% of the original cohort was retained successfully. Data of 101 participants with ADHD combined type at baseline and 40 healthy controls were analysed. ADHD symptoms were measured with semistructured, investigator-based interviews and Conners' questionnaires, on the basis of DSM-IV criteria. Fractional anisotropy (FA) and mean diffusivity (MD) indices of white matter microstructure were measured using whole brain diffusion tensor imaging at follow-up only. In a dimensional analysis FA and MD were related to change in ADHD symptoms. To link this analysis to DSM-IV diagnoses, a post hoc categorical group analysis was conducted comparing participants with persistent (n = 59) versus remittent (n = 42) ADHD and controls. Over time, participants with ADHD showed improvement mainly in hyperactive/impulsive symptoms. This improvement was associated with lower FA and higher MD values in the left corticospinal tract at follow-up. Findings of the dimensional and the categorical analysis strongly converged. Changes in inattentive symptoms over time were minimal and not related to white matter microstructure. The corticospinal tract is important in the control of voluntary movements, suggesting the importance of the motor system in the persistence of hyperactive/impulsive symptoms. © 2015 Association for Child and Adolescent Mental Health.

White matter microstructure and developmental improvement of hyperactive/impulsive symptoms in Attention-Deficit/Hyperactivity Disorder

PubMed Central

Francx, Winke; Zwiers, Marcel P.; Mennes, Maarten; Oosterlaan, Jaap; Heslenfeld, Dirk; Hoekstra, Pieter J.; Hartman, Catharina A.; Franke, Barbara; Faraone, Stephen V.; O’Dwyer, Laurence; Buitelaar, Jan K.

2014-01-01

Background A developmental improvement of symptoms in Attention-Deficit/Hyperactivity Disorder (ADHD) is frequently reported, but the underlying neurobiological substrate has not been identified. The aim of this study was to determine whether white matter microstructure is related to developmental improvement of ADHD symptoms. Methods A cross-sectional Magnetic Resonance Imaging (MRI) analysis was embedded in a prospective follow-up of an adolescent cohort of ADHD and control subjects (NeuroIMAGE). Mean age at baseline was 11.9 years, mean interval of follow-up was 5.9 years. 75.3% of the original cohort was retained successfully. Data of 101 participants with ADHD combined type at baseline and 40 healthy controls was analysed. ADHD symptoms were measured with semi-structured, investigator-based interviews and Conners' questionnaires, on the basis of DSM-IV criteria. Fractional anisotropy (FA) and mean diffusivity (MD) indices of white matter microstructure were measured using whole brain diffusion tensor imaging at follow-up only. In a dimensional analysis FA and MD were related to change in ADHD symptoms. To link this analysis to DSM-IV diagnoses, a post-hoc categorical group analysis was conducted comparing participants with persistent (n=59) versus remittent (n=42) ADHD and controls. Results Over time, participants with ADHD showed improvement mainly in hyperactive/impulsive symptoms. This improvement was associated with lower FA and higher MD values in the left corticospinal tract at follow-up. Findings of the dimensional and the categorical analysis strongly converged. Changes in inattentive symptoms over time were minimal and not related to white matter microstructure. Conclusions The corticospinal tract is important in the control of voluntary movements, suggesting the importance of the motor system in the persistence of hyperactive/impulsive symptoms. PMID:25581343

Synchrotron characterization of nanograined UO 2 grain growth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

Supplying materials needed for grain growth characterizations of nano-grained UO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

78 FR 6819 - Patient Safety Organizations: Voluntary Relinquishment From the BREF PSO

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-31

..., Center for Quality Improvement and Patient Safety, AHRQ, 540 Gaither Road, Rockville, MD 20850; Telephone... DEPARTMENT OF HEALTH AND HUMAN SERVICES Agency for Healthcare Research and Quality Patient Safety... (AHRQ), HHS. ACTION: Notice of delisting. SUMMARY: The Patient Safety and Quality Improvement Act of...

Thalamic amplification of cortical connectivity sustains attentional control

PubMed Central

Schmitt, L. Ian; Wimmer, Ralf D.; Nakajima, Miho; Happ, Michael; Mofakham, Sima; Halassa, Michael M.

2017-01-01

While interactions between the thalamus and cortex are critical for cognitive function1–3, the exact contribution of the thalamus to these interactions is often unclear. Recent studies have shown diverse connectivity patterns across the thalamus 4,5, but whether this diversity translates to thalamic functions beyond relaying information to or between cortical regions6 is unknown. Here, by investigating prefrontal cortical (PFC) representation of two rules used to guide attention, we find that the mediodorsal thalamus (MD) sustains these representations without relaying categorical information. Specifically, MD input amplifies local PFC connectivity, enabling rule-specific neural sequences to emerge and thereby maintain rule representations. Consistent with this notion, broadly enhancing PFC excitability diminishes rule specificity and behavioral performance, while enhancing MD excitability improves both. Overall, our results define a previously unknown principle in neuroscience; thalamic control of functional cortical connectivity. This function indicates that the thalamus plays much more central roles in cognition than previously thought. PMID:28467827

A Prediction of the Damping Properties of Hindered Phenol AO-60/polyacrylate Rubber (AO-60/ACM) Composites through Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Yang, Da-Wei; Zhao, Xiu-Ying; Zhang, Geng; Li, Qiang-Guo; Wu, Si-Zhu

2016-05-01

Molecule dynamics (MD) simulation, a molecular-level method, was applied to predict the damping properties of AO-60/polyacrylate rubber (AO-60/ACM) composites before experimental measures were performed. MD simulation results revealed that two types of hydrogen bond, namely, type A (AO-60) -OH•••O=C- (ACM), type B (AO-60) - OH•••O=C- (AO-60) were formed. Then, the AO-60/ACM composites were fabricated and tested to verify the accuracy of the MD simulation through dynamic mechanical thermal analysis (DMTA). DMTA results showed that the introduction of AO-60 could remarkably improve the damping properties of the composites, including the increase of glass transition temperature (Tg) alongside with the loss factor (tan δ), also indicating the AO-60/ACM(98/100) had the best damping performance amongst the composites which verified by the experimental.

ROLE OF INSTITUTIONAL CLIMATE IN FOSTERING DIVERSITY IN BIOMEDICAL RESEARCH WORKFORCE: A CASE STUDY

PubMed Central

Butts, Gary C.; Hurd, Yasmin; Palermo, Ann-Gel S.; Delbrune, Denise; Saran, Suman; Zony, Chati; Krulwich, Terry A.

2012-01-01

This article reviews the barriers to diversity in biomedical research, describes the evolution and efforts to address climate issues to enhance the ability to attract, retain and develop underrepresented minorities (URM) - underrepresented minorities whose underrepresentation is found both in science and medicine, in the graduate school biomedical research doctoral programs (PhD and MD/PhD) at Mount Sinai School of Medicine (MSSM). We also describe the potential beneficial impact of having a climate that supports diversity and inclusion in the biomedical research workforce. MSSM diversity climate efforts are discussed as part of a comprehensive plan to increase diversity in all institutional programs PhD, MD/PhD, MD, and at the residency, post doctoral fellow, and faculty levels. Lessons learned from four decades of targeted programs and activities at MSSM may be of value to other institutions interested in improving diversity in the biomedical science and academic medicine workforce. PMID:22786740

Apple MdACS6 Regulates Ethylene Biosynthesis During Fruit Development Involving Ethylene-Responsive Factor.

PubMed

Li, Tong; Tan, Dongmei; Liu, Zhi; Jiang, Zhongyu; Wei, Yun; Zhang, Lichao; Li, Xinyue; Yuan, Hui; Wang, Aide

2015-10-01

Ethylene biosynthesis in plants involves different 1-aminocyclopropane-1-carboxylic acid synthase (ACS) genes. The regulation of each ACS gene during fruit development is unclear. Here, we characterized another apple (Malus×domestica) ACS gene, MdACS6. The transcript of MdACS6 was observed not only in fruits but also in other tissues. During fruit development, MdACS6 was initiated at a much earlier stage, whereas MdACS3a and MdACS1 began to be expressed at 35 d before harvest and immediateley after harvest, respectively. Moreover, the enzyme activity of MdACS6 was significantly lower than that of MdACS3a and MdACS1, accounting for the low ethylene biosynthesis in young fruits. Overexpression of MdACS6 (MdACS6-OE) by transient assay in apple showed enhanced ethylene production, and MdACS3a was induced in MdACS6-OE fruits but not in control fruits. In MdACS6 apple fruits silenced by the virus-induced gene silencing (VIGS) system (MdACS6-AN), neither ethylene production nor MdACS3a transcript was detectable. In order to explore the mechanism through which MdACS3a was induced in MdACS6-OE fruits, we investigated the expression of apple ethylene-responsive factor (ERF) genes. The results showed that the expression of MdERF2 was induced in MdACS6-OE fruits and inhibited in MdACS6-AN fruits. Yeast one-hybrid assay showed that MdERF2 protein could bind to the promoter of MdACS3a. Moreover, down-regulation of MdERF2 in apple flesh callus led to a decrease of MdACS3a expression, demonstrating the regulation of MdERF2 on MdACS3a. The mechanism through which MdACS6 regulates the action of MdACS3a was discussed. © The Author 2015. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

[Prokaryotic Expression and Purification of the Notch Ligand and Its Effect on Hematopoiesis after Carbon Tetrachloride Damage].

PubMed

Chen, Juan-Juan; Huang, Si-Yong; Ma, Peng-Fei; Wu, Bi-Jia; Zhou, Si-Lang; Zhao, Yong-Xing; Gong, Jun-Mei; Liang, Ying-Min

2018-04-01

To express and purify the mouse endothelial cell-targeted recombinant Notch ligand protein mD1R, and to investigate its effect on hematopoiesis after carbon tetrachloride damage. PCR was performed to clone and construct the expression vector pET22b(+)-mD1R. The mD1R successfully transformed into E. coli was induced by IPTG, and purified with Ni 2+ -beads affinity chromatography. The target protein was detected by SDS-PAGE. The fluorescence-activated cell sorting analysis (FACS), cell adhesion test, immunofluorescence staining and quantitative real-time PCR were employed to detect the endothelial cell-targeted and Notch signaling-activated biological characteristics of mD1R. The carbon tetrachloride mouse model was established to observe the effects of mD1R on the hematopoietic stem cell (HSC), myeloid cells and lymphoid cells by flow cytometry. The Lin - Scal-1 + c-Kit + cells were sorted by magnetic bead, FACS was performed to analyze the cell cycle, and RT-PCR was employed to observe the expression of interleukin (IL)-10. The prokaryotic expression vector was successfully cloned and constructed. The purity and the activity were confirmed in mD1R recombinant protein. The purified mD1R activated the Notch signaling pathway of hematopoietic stem cells in carbon tetrachloride damaged mouse, and internally elevated the number of HSC and long-term HSC to 2.96-fold and 6.18-fold. In addition, mD1R improved the amplification of the myeloid progenitor cells and the myeloid-derived suppressor cells, particularly the granulocyte/monocyte into blood. Mechanistically, the further analyses suggested that Notch pathway could increase the proliferation of HSC and enhance expression of IL-10 after stress injury. A new and activated recombinant Notch ligand protein has been obtained successfully to communicate hematopoietic stem cells and hematopoietic microenvironment. The Notch- mediated intrinsic hematopoiesis has been regulated by the anti-inflammatory factor after stress injury.

The integration of the risk management process with the lifecycle of medical device software.

PubMed

Pecoraro, F; Luzi, D

2014-01-01

The application of software in the Medical Device (MD) domain has become central to the improvement of diagnoses and treatments. The new European regulations that specifically address software as an important component of MD, require complex procedures to make software compliant with safety requirements, introducing thereby new challenges in the qualification and classification of MD software as well as in the performance of risk management activities. Under this perspective, the aim of this paper is to propose an integrated framework that combines the activities to be carried out by the manufacturer to develop safe software within the development lifecycle based on the regulatory requirements reported in US and European regulations as well as in the relevant standards and guidelines. A comparative analysis was carried out to identify the main issues related to the application of the current new regulations. In addition, standards and guidelines recently released to harmonise procedures for the validation of MD software have been used to define the risk management activities to be carried out by the manufacturer during the software development process. This paper highlights the main issues related to the qualification and classification of MD software, providing an analysis of the different regulations applied in Europe and the US. A model that integrates the risk management process within the software development lifecycle has been proposed too. It is based on regulatory requirements and considers software risk analysis as a central input to be managed by the manufacturer already at the initial stages of the software design, in order to prevent MD failures. Relevant changes in the process of MD development have been introduced with the recognition of software being an important component of MDs as stated in regulations and standards. This implies the performance of highly iterative processes that have to integrate the risk management in the framework of software development. It also makes it necessary to involve both medical and software engineering competences to safeguard patient and user safety.

Hispanics of a San Diego Barrio.

DTIC Science & Technology

1983-04-01

1973. Padilla, E . Up from Puerto Rico. New York: Columbia University Press, 1958, 1964. Redfield, R . Peasant society and culture, an anthropological...U6II~’ E - - - -- - -ell-,.~IjO@I~~j N NN N N N N N N N %104%0 x x 0 *0 t. .- 4 Ix X . K K 01 auvj’x x 4.’ 4* . - x- - Q .1 0. . 0 --I---- q5K 1 U4 R ...Performance (Code 44)Naval Material Command Naval Medical R &D Command MAT-03 National Naval Medical Center (J. E . Colvard) Bethesda, MD 20014 Room 236

The Microcomputer in the Small School District.

ERIC Educational Resources Information Center

Whitworth, Jerry

1985-01-01

Small school district administrators can use microcomputers to improve their management abilities and productivity through computerized accounting, electronic mail and online subscription services, and the use of integrated software programs. (MD)

Rett syndrome

MedlinePlus

... and height. Weight gain may improve alertness and social interaction. Medicines may be used to treat seizures. Supplements ... Bethesda, MD 20894 U.S. Department of Health and Human Services National Institutes of Health Page last updated: ...

Night glucose control with MD-Logic artificial pancreas in home setting: a single blind, randomized crossover trial-interim analysis.

PubMed

Nimri, Revital; Muller, Ido; Atlas, Eran; Miller, Shahar; Kordonouri, Olga; Bratina, Natasa; Tsioli, Christiana; Stefanija, Magdalena A; Danne, Thomas; Battelino, Tadej; Phillip, Moshe

2014-03-01

Artificial pancreas (AP) systems have shown an improvement in glucose control and a reduced risk of nocturnal hypoglycemia under controlled conditions but remain to be evaluated under daily-life conditions. To assess the feasibility, safety, and efficacy of the MD-Logic AP in controlling nocturnal glucose levels in the patient's home. Two-arm study, each covering four consecutive nights comparing the MD-Logic AP ('closed-loop' arm) with sensor-augmented pump therapy ('control' arm). Fifteen patients (mean age 19 ± 10.4 yr, A1c 7.5 ± 0.5% or 58 ± 5.9 mmol/mol, diabetes duration 9.9 ± 8.2 yr) were randomly assigned either to 'Group A' (first 'closed-loop', then 'control' arm) or to 'Group B' (vice versa). Investigators were masked to treatment intervention. Primary endpoints were the time spent with glucose levels below 70 mg/dL and the percentage of nights in which the mean overnight glucose levels were within 90-140 mg/dL. Endpoint analyses were based on unmodified sensor glucose readings of the four study nights. Time of glucose levels spent below 70 mg/dL was significantly shorter on the closed-loop nights than on control nights, median and interquartile range 3.8 (0, 11.6) and 48.7 (0.6, 67.9) min, respectively; p = 0.0034. The percentage of individual nights in which mean overnight glucose level was within 90-140 mg/dL was 67 (33, 88), and 50 (25, 75), under closed-loop and control nights, respectively, with no statistical difference. Secondary endpoint analyses demonstrated significant improvements in hypoglycemia parameters. No serious adverse events were reported. This interim analysis demonstrates the feasibility, safety, and efficiency of the MD-Logic AP system in home use, and demonstrates an improvement over sensor-augmented pump therapy. (ClinicalTrials.gov identifier NCT01726829). © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Deep transverse friction massage for treating lateral elbow or lateral knee tendinitis.

PubMed

Loew, Laurianne M; Brosseau, Lucie; Tugwell, Peter; Wells, George A; Welch, Vivian; Shea, Beverley; Poitras, Stephane; De Angelis, Gino; Rahman, Prinon

2014-11-08

Background Deep transverse friction massage, one of several physical therapy interventions suggested for the management of tendinitis pain, was first demonstrated in the 1930s by Dr James Cyriax, a renowned orthopedic surgeon in England. Its goal is to prevent abnormal fibrous adhesions and abnormal scarring. This is an update of a Cochrane review first published in 2001.Objectives To assess the benefits and harms of deep transverse friction massage for treating lateral elbow or lateral knee tendinitis.Search methods We searched the following electronic databases: the specialized central registry of the Cochrane Field of Physical and Related Therapies,the Cochrane Central Register of Controlled Trials (CENTRAL),MEDLINE, EMBASE, the Cumulative Index to Nursing and Allied Health Literature (CINAHL), Clinicaltrials.gov, and the Physiotherapy Evidence Database (PEDro), up until July 2014. The reference lists of these trials were consulted for additional studies.Selection criteria All randomized controlled trials (RCTs) and controlled clinical trials (CCTs) comparing deep transverse friction massage with control or other active interventions for study participants with two eligible types of tendinitis (ie, extensor carpi radialis tendinitis (lateral elbow tendinitis, tennis elbow or lateral epicondylitis or lateralis epicondylitis humeri) and iliotibial band friction syndrome (lateral knee tendinitis)) were selected. Only studies published in English and French languages were included.Data collection and analysis Two review authors independently assessed the studies on the basis of inclusion and exclusion criteria. Results of individual trials were extracted from the included study using extraction forms prepared by two independent review authors before the review was begun.Data were cross-checked by a third review author. Risk of bias of the included studies was assessed using the "Risk of bias"tool of The Cochrane Collaboration. A pooled analysis was performed using mean difference (MD) for continuous outcomes and risk ratio (RR)for dichotomous outcomes with 95% confidence intervals (CIs).Main results Two RCTs (no new additional studies in this update) with 57 participants met the inclusion criteria. These studies demonstrated high risk of performance and detection bias, and the risk of selection, attrition, and reporting bias was unclear.The first study included 40 participants with lateral elbow tendinitis and compared (1) deep transverse friction massage combined with therapeutic ultrasound and placebo ointment (n = 11) versus therapeutic ultrasound and placebo ointment only (n = 9) and (2)deep transverse friction massage combined with phonophoresis (n = 10) versus phonophoresis only (n = 10). No statistically significant differences were reported within five weeks for mean change in pain on a 0 to 100 visual analog scale (VAS) (MD -6.60, 95%CI -28.60 to 15.40; 7% absolute improvement), grip strength measured in kilograms of force (MD 0.10, 95% CI -0.16 to 0.36) and function ona 0 to 100 VAS (MD -1.80, 95% CI -0.18.64 to 15.04; 2% improvement), pain-free function index measured as the number of painfree items (MD 1.10, 95% CI -1.00 to 3.20) and functional status (RR 3.3, 95% CI 0.4 to 24.3) for deep transverse friction massage,and therapeutic ultrasound and placebo ointment compared with therapeutic ultrasound and placebo ointment only. Likewise for deep transverse friction massage and phonophoresis compared with phonophoresis alone, no statistically significant differences were found for pain (MD -1.2, 95% CI -20.24 to 17.84; 1% improvement), grip strength (MD -0.20, 95% CI -0.46 to 0.06) and function (MD3.70, 95% CI -14.13 to 21.53; 4% improvement). In addition, the GRADE (Grades of Recommendation, Assessment, Development and Evaluation) approach was used to evaluate the quality of evidence for the pain outcome, which received a score of "very low".Pain relief of 30% or greater, quality of life, patient global assessment, adverse events, and withdrawals due to adverse events were not assessed or reported.The second study included 17 participants with iliotibial band friction syndrome (knee tendinitis) and compared deep transverse friction massage with physical therapy intervention versus physical therapy intervention alone, at two weeks. Deep transverse friction massage with physical therapy intervention showed no statistically significant differences in the three measures of pain relief on a 0 to 10 VAS when compared with physical therapy alone: daily pain (MD -0.40, 95% CI -0.80 to -0.00; absolute improvement 4%), pain while running (scale from 0 to 150) (MD -3.00, 95% CI -11.08 to 5.08), and percentage of maximum pain while running (MD -0.10, 95% CI -3.97 to 3.77). For the pain outcome, absolute improvement showed a 4% reduction in pain. However, the quality of the body of evidence received a grade of "very low."Pain relief of 30% or greater, function, quality of life, patient global assessment of success, adverse events, and withdrawals due to adverse events were not assessed or reported.Authors' conclusions We do not have sufficient evidence to determine the effects of deep transverse friction on pain, improvement in grip strength, and functional status for patients with lateral elbow tendinitis or knee tendinitis, as no evidence of clinically important benefits was found.The confidence intervals of the estimate of effects overlapped the null value for deep transverse friction massage in combination with physical therapy compared with physical therapy alone in the treatment of lateral elbow tendinitis and knee tendinitis. These conclusions are limited by the small sample size of the included randomized controlled trials. Future trials, utilizing specific methods and adequate sample sizes, are needed before conclusions can be drawn regarding the specific effects of deep transverse friction massage on lateral elbow tendinitis.

Region of Interest Correction Factors Improve Reliability of Diffusion Imaging Measures Within and Across Scanners and Field Strengths

PubMed Central

Venkatraman, Vijay K; Gonzalez, Christopher E.; Landman, Bennett; Goh, Joshua; Reiter, David A.; An, Yang; Resnick, Susan M.

2017-01-01

Diffusion tensor imaging (DTI) measures are commonly used as imaging markers to investigate individual differences in relation to behavioral and health-related characteristics. However, the ability to detect reliable associations in cross-sectional or longitudinal studies is limited by the reliability of the diffusion measures. Several studies have examined reliability of diffusion measures within (i.e. intra-site) and across (i.e. inter-site) scanners with mixed results. Our study compares the test-retest reliability of diffusion measures within and across scanners and field strengths in cognitively normal older adults with a follow-up interval less than 2.25 years. Intra-class correlation (ICC) and coefficient of variation (CoV) of fractional anisotropy (FA) and mean diffusivity (MD) were evaluated in sixteen white matter and twenty-six gray matter bilateral regions. The ICC for intra-site reliability (0.32 to 0.96 for FA and 0.18 to 0.95 for MD in white matter regions; 0.27 to 0.89 for MD and 0.03 to 0.79 for FA in gray matter regions) and inter-site reliability (0.28 to 0.95 for FA in white matter regions, 0.02 to 0.86 for MD in gray matter regions) with longer follow-up intervals were similar to earlier studies using shorter follow-up intervals. The reliability of across field strengths comparisons was lower than intra- and inter-site reliability. Within and across scanner comparisons showed that diffusion measures were more stable in larger white matter regions (> 1500 mm3). For gray matter regions, the MD measure showed stability in specific regions and was not dependent on region size. Linear correction factor estimated from cross-sectional or longitudinal data improved the reliability across field strengths. Our findings indicate that investigations relating diffusion measures to external variables must consider variable reliability across the distinct regions of interest and that correction factors can be used to improve consistency of measurement across field strengths. An important result of this work is that inter-scanner and field strength effects can be partially mitigated with linear correction factors specific to regions of interest. These data-driven linear correction techniques can be applied in cross-sectional or longitudinal studies. PMID:26146196

[Simultaneous triple semicircular canal plugging and cochlear implantation in advanced Meniere's disease].

PubMed

Zhang, D G; Xu, L; Han, Y C; Lyu, Y F; Luo, J F; Li, Y W; Wang, R J; Fan, Z M; Wang, H B

2017-01-07

Objective: To evaluate the feasibility of combining simultaneous triple semicircular canal plugging (TSCP) and cochlear implantation (CI) to treat vertigo and hearing loss in advanced Meniere's disease(MD) patients, so as to provide an alternative surgical procedure for treating this disorder. Methods: Data from seven patients, who were referred to our hospital and diagnosed with unilateral MD strictly meeting the criteria issued by Chinese Academy of Otolaryngology-Head and Neck Surgery Committee (2006), from Jan. 2015 to Jan. 2016, were retrospectively analyzed in this work. Seven patients, in whom the standardized conservative treatment had been given for at least one year and frequent vertigo still occurred, underwent simultaneous TSCP and CI under general anesthesia via mastoid approach. Postoperative follow-up time was more than six months. Vertigo control and auditory function were measured. Pure tone audiometry, speech perception scores, caloric test, head impulse test (HIT), and vestibular evoked myogenic potential (VEMP) were performed for evaluation of audiological and vestibular functions. Results: All patients had bilateral severe sensorineural hearing loss preoperatively. One side hearing loss was due to MD and another side was due to reasons including sudden sensorineural hearing loss, mumps and other unknown reason. The total control rate of vertigo in seven MD patients was 100.0% in the six-month follow-up, with complete control rate of 85.7% (6/7) and substantial control rate of 14.3% (1/7). Improved hearing threshold and speech perception scores were observed in all study participants. Postoperative average aided hearing threshold was 32.5 dBHL, the average monosyllabic word score was 42.6% and speech perception scores of sentences tested in quiet was 52.3%. Tinnitus improved in five cases, and no significant change in two patients. Post-operatively, all patients suffered from temporary vertigo and balance disorders. Vertigo was disappeared in all patients within 3-5 days, while, an average recovery time of balance disorders was 19.7 days. Six months after treatment, loss of semicircular canal function by caloric test was found in the operation side of all patients and no change in cVEMP or oVEMP test was noted. All patients had no facial paralysis, cerebrospinal fluid leakage, and other complications. Conclusions: A combined approach of TSCP and CI which could control vertigo effectively and improve hearing loss and tinnitus represents an effective and safe therapy for some advanced MD patients.

A coupling of homology modeling with multiple molecular dynamics simulation for identifying representative conformation of GPCR structures: a case study on human bombesin receptor subtype-3.

PubMed

Nowroozi, Amin; Shahlaei, Mohsen

2017-02-01

In this study, a computational pipeline was therefore devised to overcome homology modeling (HM) bottlenecks. The coupling of HM with molecular dynamics (MD) simulation is useful in that it tackles the sampling deficiency of dynamics simulations by providing good-quality initial guesses for the native structure. Indeed, HM also relaxes the severe requirement of force fields to explore the huge conformational space of protein structures. In this study, the interaction between the human bombesin receptor subtype-3 and MK-5046 was investigated integrating HM, molecular docking, and MD simulations. To improve conformational sampling in typical MD simulations of GPCRs, as in other biomolecules, multiple trajectories with different initial conditions can be employed rather than a single long trajectory. Multiple MD simulations of human bombesin receptor subtype-3 with different initial atomic velocities are applied to sample conformations in the vicinity of the structure generated by HM. The backbone atom conformational space distribution of replicates is analyzed employing principal components analysis. As a result, the averages of structural and dynamic properties over the twenty-one trajectories differ significantly from those obtained from individual trajectories.

The Effects of Schema-Based Instruction on the Proportional Thinking of Students With Mathematics Difficulties With and Without Reading Difficulties.

PubMed

Jitendra, Asha K; Dupuis, Danielle N; Star, Jon R; Rodriguez, Michael C

2016-07-01

This study examined the effect of schema-based instruction (SBI) on the proportional problem-solving performance of students with mathematics difficulties only (MD) and students with mathematics and reading difficulties (MDRD). Specifically, we examined the responsiveness of 260 seventh grade students identified as MD or MDRD to a 6-week treatment (SBI) on measures of proportional problem solving. Results indicated that students in the SBI condition significantly outperformed students in the control condition on a measure of proportional problem solving administered at posttest (g = 0.40) and again 6 weeks later (g = 0.42). The interaction between treatment group and students' difficulty status was not significant, which indicates that SBI was equally effective for both students with MD and those with MDRD. Further analyses revealed that SBI was particularly effective at improving students' performance on items related to percents. Finally, students with MD significantly outperformed students with MDRD on all measures of proportional problem solving. These findings suggest that interventions designed to include effective instructional features (e.g., SBI) promote student understanding of mathematical ideas. © Hammill Institute on Disabilities 2014.

Dopamine alleviates nutrient deficiency-induced stress in Malus hupehensis.

PubMed

Liang, Bowen; Li, Cuiying; Ma, Changqing; Wei, Zhiwei; Wang, Qian; Huang, Dong; Chen, Qi; Li, Chao; Ma, Fengwang

2017-10-01

Dopamine mediates many physiological processes in plants. We investigated its role in regulating growth, root system architecture, nutrient uptake, and responses to nutrient deficiencies in Malus hupehensis Rehd. Under a nutrient deficiency, plants showed significant reductions in growth, chlorophyll concentrations, and net photosynthesis, along with disruptions in nutrient uptake, transport, and distribution. However, pretreatment with 100 μM dopamine markedly alleviated such inhibitions. Supplementation with that compound enabled plants to maintain their photosynthetic capacity and development of the root system while promoting the uptake of N, P, K, Ca, Mg, Fe, Mn, Cu, Zn, and B, altering the way in which those nutrients were partitioned throughout the plant. The addition of dopamine up-regulated genes for antioxidant enzymes involved in the ascorbate-glutathione cycle (MdcAPX, MdcGR, MdMDHAR, MdDHAR-1, and MdDHAR-2) but down-regulated genes for senescence (SAG12, PAO, and MdHXK). These results indicate that exogenous dopamine has an important antioxidant and anti-senescence effect that might be helpful for improving nutrient uptake. Our findings demonstrate that dopamine offers new opportunities for its use in agriculture, especially when addressing the problem of nutrient deficiencies. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Potential of membrane distillation for production of high quality fruit juice concentrate.

PubMed

Onsekizoglu Bagci, Pelin

2015-01-01

Fruit juices are generally concentrated in order to improve the stability during storage and to reduce handling, packaging, and transportation costs. Thermal evaporation is the most widely used technique in industrial fruit juice concentrate production. In addition to high energy consumption, a large part of the characteristics determining the quality of the fresh juice including aroma, color, vitamins, and antioxidants undergoes remarkable alterations through the use of high operation temperatures. Increasing consumer demand for minimally or naturally processed stable products able to retain as much possible the uniqueness of the fresh fruit has engendered a growing interest for development of nonthermal approaches for fruit juice concentration. Among them, membrane distillation (MD) and its variants have attracted much attention for allowing very high concentrations to be reached under atmospheric pressure and temperatures near ambient temperature. This review will provide an overview of the current status and recent developments in the use of MD for concentration of fruit juices. In addition to the most basic concepts of MD variants, crucial suggestions for membrane selection and operating parameters will be presented. Challenges and future trends for industrial adaptation taking into account the possibility of integrating MD with other existing processes will be discussed.

The Malus domestica sugar transporter gene family: identifications based on genome and expression profiling related to the accumulation of fruit sugars

PubMed Central

Wei, Xiaoyu; Liu, Fengli; Chen, Cheng; Ma, Fengwang; Li, Mingjun

2014-01-01

In plants, sugar transporters are involved not only in long-distance transport, but also in sugar accumulations in sink cells. To identify members of sugar transporter gene families and to analyze their function in fruit sugar accumulation, we conducted a phylogenetic analysis of the Malus domestica genome. Expression profiling was performed with shoot tips, mature leaves, and developed fruit of “Gala” apple. Genes for sugar alcohol [including 17 sorbitol transporters (SOTs)], sucrose, and monosaccharide transporters, plus SWEET genes, were selected as candidates in 31, 9, 50, and 27 loci, respectively, of the genome. The monosaccharide transporter family appears to include five subfamilies (30 MdHTs, 8 MdEDR6s, 5 MdTMTs, 3 MdvGTs, and 4 MdpGLTs). Phylogenetic analysis of the protein sequences indicated that orthologs exist among Malus, Vitis, and Arabidopsis. Investigations of transcripts revealed that 68 candidate transporters are expressed in apple, albeit to different extents. Here, we discuss their possible roles based on the relationship between their levels of expression and sugar concentrations. The high accumulation of fructose in apple fruit is possibly linked to the coordination and cooperation between MdTMT1/2 and MdEDR6. By contrast, these fruits show low MdSWEET4.1 expression and a high flux of fructose produced from sorbitol. Our study provides an exhaustive survey of sugar transporter genes and demonstrates that sugar transporter gene families in M. domestica are comparable to those in other species. Expression profiling of these transporters will likely contribute to improving our understanding of their physiological functions in fruit formation and the development of sweetness properties. PMID:25414708

It's not all about moral reasoning: Understanding the content of Moral Case Deliberation.

PubMed

Svantesson, Mia; Silén, Marit; James, Inger

2018-03-01

Moral Case Deliberation is one form of clinical ethics support described as a facilitator-led collective moral reasoning by healthcare professionals on a concrete moral question connected to their practice. Evaluation research is needed, but, as human interaction is difficult to standardise, there is a need to capture the content beyond moral reasoning. This allows for a better understanding of Moral Case Deliberation, which may contribute to further development of valid outcome criteria and stimulate the normative discussion of what Moral Case Deliberation should contain. To explore and compare the content beyond moral reasoning in the dialogue in Moral Case Deliberation at Swedish workplaces. A mixed-methods approach was applied for analysing audio-recordings of 70 periodic Moral Case Deliberation meetings at 10 Swedish workplaces. Moral Case Deliberation facilitators and various healthcare professions participated, with registered nurses comprising the majority. Ethical considerations: No objection to the study was made by an Ethical Review Board. After oral and written information was provided, consent to be recorded was assumed by virtue of participation. Other than 'moral reasoning' (median (md): 45% of the spoken time), the Moral Case Deliberations consisted of 'reflections on the psychosocial work environment' to a varying extent (md: 29%). Additional content comprised 'assumptions about the patient's psychosocial situation' (md: 6%), 'facts about the patient's situation' (md: 5%), 'concrete problem-solving' (md: 6%) and 'process' (md: 3%). The findings suggest that a restorative function of staff's wellbeing in Moral Case Deliberation is needed, as this might contribute to good patient care. This supports outcome criteria of improved emotional support, which may include relief of moral distress. However, facilitators need a strategy for how to proceed from the participants' own emotional needs and to develop the use of their emotional knowing to focus on the ethically difficult patient situation.

Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

NASA Astrophysics Data System (ADS)

Plimpton, Steve

Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

The Malus domestica sugar transporter gene family: identifications based on genome and expression profiling related to the accumulation of fruit sugars.

PubMed

Wei, Xiaoyu; Liu, Fengli; Chen, Cheng; Ma, Fengwang; Li, Mingjun

2014-01-01

In plants, sugar transporters are involved not only in long-distance transport, but also in sugar accumulations in sink cells. To identify members of sugar transporter gene families and to analyze their function in fruit sugar accumulation, we conducted a phylogenetic analysis of the Malus domestica genome. Expression profiling was performed with shoot tips, mature leaves, and developed fruit of "Gala" apple. Genes for sugar alcohol [including 17 sorbitol transporters (SOTs)], sucrose, and monosaccharide transporters, plus SWEET genes, were selected as candidates in 31, 9, 50, and 27 loci, respectively, of the genome. The monosaccharide transporter family appears to include five subfamilies (30 MdHTs, 8 MdEDR6s, 5 MdTMTs, 3 MdvGTs, and 4 MdpGLTs). Phylogenetic analysis of the protein sequences indicated that orthologs exist among Malus, Vitis, and Arabidopsis. Investigations of transcripts revealed that 68 candidate transporters are expressed in apple, albeit to different extents. Here, we discuss their possible roles based on the relationship between their levels of expression and sugar concentrations. The high accumulation of fructose in apple fruit is possibly linked to the coordination and cooperation between MdTMT1/2 and MdEDR6. By contrast, these fruits show low MdSWEET4.1 expression and a high flux of fructose produced from sorbitol. Our study provides an exhaustive survey of sugar transporter genes and demonstrates that sugar transporter gene families in M. domestica are comparable to those in other species. Expression profiling of these transporters will likely contribute to improving our understanding of their physiological functions in fruit formation and the development of sweetness properties.

Scrutinizing Molecular Mechanics Force Fields on the Submicrosecond Timescale with NMR Data

PubMed Central

Lange, Oliver F.; van der Spoel, David; de Groot, Bert L.

2010-01-01

Abstract Protein dynamics on the atomic level and on the microsecond timescale has recently become accessible from both computation and experiment. To validate molecular dynamics (MD) at the submicrosecond timescale against experiment we present microsecond MD simulations in 10 different force-field configurations for two globular proteins, ubiquitin and the gb3 domain of protein G, for which extensive NMR data is available. We find that the reproduction of the measured NMR data strongly depends on the chosen force field and electrostatics treatment. Generally, particle-mesh Ewald outperforms cut-off and reaction-field approaches. A comparison to measured J-couplings across hydrogen bonds suggests that there is room for improvement in the force-field description of hydrogen bonds in most modern force fields. Our results show that with current force fields, simulations beyond hundreds of nanoseconds run an increased risk of undergoing transitions to nonnative conformational states or will persist within states of high free energy for too long, thus skewing the obtained population frequencies. Only for the AMBER99sb force field have such transitions not been observed. Thus, our results have significance for the interpretation of data obtained with long MD simulations, for the selection of force fields for MD studies and for force-field development. We hope that this comprehensive benchmark based on NMR data applied to many popular MD force fields will serve as a useful resource to the MD community. Finally, we find that for gb3, the force-field AMBER99sb reaches comparable accuracy in back-calculated residual dipolar couplings and J-couplings across hydrogen bonds to ensembles obtained by refinement against NMR data. PMID:20643085

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Hatten, Xavier; Cournia, Zoe; Huc, Ivan

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C{sub 2}-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 {micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 {micro}s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Hatten, Xavier; Cournia, Zoe; Smith, Jeremy C

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1{prime}-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1{micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline{prime}-1-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

Oestrogen: an overlooked mediator in the neuropsychopharmacology of treatment response?

PubMed

Keating, Charlotte; Tilbrook, Alan; Kulkarni, Jayashri

2011-05-01

Major depression (MD) and anorexia nervosa (AN) often present comorbidly and both share some affective symptoms, despite obvious phenotypic differences. In the illness phase, pathophysiological evidence indicates similar abnormalities in both clinical groups including dysfunction in the serotonin (5-HT) system (of which some abnormalities persist following recovery) and between 60% and 80% of patients in both groups present with significant hyperactivity of the hypothalamo-pituitary-adrenal (HPA) axis. First-line approach to treatment for MD involves modulation of the 5-HT system using selective serotonin reuptake inhibitors (SSRIs). For AN, treatment with SSRIs has been shown to be considerably less effective compared to MD. Both illnesses show marked dysregulation in the HPA axis. A consequence of SSRI treatment is a reduction and/or normalization of indices of the HPA axis [i.e. cortisol, adrenocorticotropic hormone (ACTH)], which is consistent with recovery levels in both clinical groups. Oestrogen (in high doses) has been shown to exert antidepressant effects and positively impact on MD symptoms as a treatment in its own right, or in combination with antidepressants, in women of menopausal age. It is proposed that a combination of SSRIs and oestrogen therapy may facilitate physiological normalization in MD in women of non-menopausal age and in AN. Preliminary evidence suggests oestrogen treatment alone is of some benefit to patients and it is proposed that a combination of SSRI and oestrogen will precipitate and potentially accelerate symptomatic remission. Should this approach be successful, it offers the capacity for improvement over traditional antidepressant use in women diagnosed with MD and a novel strategy for the treatment of AN, a serious clinical illness associated with the highest mortality of any psychiatric condition.

Identification and characterization of two novel C-type lectins from the larvae of housefly, Musca domestica L.

PubMed

Zhou, Jing; Fang, Nai-Nai; Zheng, Ya; Liu, Kai-Yu; Mao, Bin; Kong, Li-Na; Chen, Ya; Ai, Hui

2018-04-20

Lectins and antimicrobial peptides (AMPs) are widely distributed in various insects and play crucial roles in primary host defense against pathogenic microorganisms. Two AMPs (cecropin and attacin) have been identified and characterized in the larvae of housefly. In this study, two novel C-type lectins (CTLs) were obtained from Musca domestica, while their agglutinating and antiviral properties were evaluated. Real-time PCR analysis showed that the mRNA levels of four immune genes (MdCTL1, MdCTL2, Cecropin, and Attacin) from M. domestica were significantly upregulated after injection with killed Gram-negative Escherichia coli. Moreover, purified MdCTL1-2 proteins can agglutinate E. coli and Staphylococcus aureus in the presence of calcium ions, suggesting their immune function is Ca 2+ dependent. Sequence analysis indicated that typical WND and QPD motifs were found in the Ca 2+ -binding site 2 of carbohydrate recognition domain from MdCTL1-2, which was consistent with their agglutinating activities. Subsequently, antiviral experiments indicated that MdCTL1-2 proteins could significantly reduce the infection rate of Spodoptera frugiperda 9 cells by the baculovirus Autographa californica multicapsid nucleopolyhedrovirus, indicating they might play important roles in insect innate immunity against microbial pathogens. In addition, MdCTL1-2 proteins could effectively inhibit the replication of influenza H 1 N 1 virus, which was similar to the effect of ribavirin. These results suggested that two novel CTLs could be considered a promising drug candidate for the treatment of influenza. Moreover, it is believed that the discovery of the CTLs with antiviral effects in M. domestica will improve our understanding of the molecular mechanism of insect immune response against viruses. © 2018 Wiley Periodicals, Inc.