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...

Symptoms of muscle dysmorphia, body dysmorphic disorder, and eating disorders in a nonclinical population of adult male weightlifters in Australia.

PubMed

Nieuwoudt, Johanna E; Zhou, Shi; Coutts, Rosanne A; Booker, Ray

2015-05-01

The current study aimed to (a) determine the rates of symptoms of muscle dysmorphia (MD), body dysmorphic disorder (BDD), and eating disorder; (b) determine the relationships among symptoms of MD, BDD, and eating disorders; and (c) provide a comprehensive comparison of symptoms of MD, BDD, and eating disorders in a nonclinical population of adult male weightlifters in Australia. The participants (N = 648, mean age = 29.5 years, SD = 10.1) participated in an online survey, consisting of Muscle Appearance Satisfaction Scale, the Body Dysmorphic Disorder Questionnaire, and the Eating Attitude Test-26. Results indicated that 110 participants (17%) were at risk of having MD, 69 participants (10.6%) were at risk of having BDD, and 219 participants (33.8%) were at risk of having an eating disorder. Furthermore, 36 participants (5.6%) were found at risk of having both MD and BDD, and 60 participants (9.3%) were at risk of having both MD and an eating disorder. Significant correlations and associations were found between symptoms of MD and BDD, and symptoms of MD and eating disorders. Support was provided for the comorbidity of, and symptomatic similarities between, symptoms of MD and BDD, and symptoms of MD and eating disorders. This may reflect a shared pathogenesis between symptoms of MD, BDD, and eating disorders. Strength and conditioning professionals, exercise scientists, athletic trainers, and personal trainers should be aware that adult males who are working out with weights (i.e., free weights or machines) may be at increased risk of having MD, BDD, and eating disorders.

Separating generalized anxiety disorder from major depression using clinical, hormonal, and structural MRI data: A multimodal machine learning study.

PubMed

Hilbert, Kevin; Lueken, Ulrike; Muehlhan, Markus; Beesdo-Baum, Katja

2017-03-01

Generalized anxiety disorder (GAD) is difficult to recognize and hard to separate from major depression (MD) in clinical settings. Biomarkers might support diagnostic decisions. This study used machine learning on multimodal biobehavioral data from a sample of GAD, MD and healthy subjects to differentiate subjects with a disorder from healthy subjects (case-classification) and to differentiate GAD from MD (disorder-classification). Subjects with GAD ( n  = 19), MD without GAD ( n  = 14), and healthy comparison subjects ( n  = 24) were included. The sample was matched regarding age, sex, handedness and education and free of psychopharmacological medication. Binary support vector machines were used within a nested leave-one-out cross-validation framework. Clinical questionnaires, cortisol release, gray matter (GM), and white matter (WM) volumes were used as input data separately and in combination. Questionnaire data were well-suited for case-classification but not disorder-classification (accuracies: 96.40%, p  < .001; 56.58%, p  > .22). The opposite pattern was found for imaging data (case-classification GM/WM: 58.71%, p  = .09/43.18%, p  > .66; disorder-classification GM/WM: 68.05%, p  = .034/58.27%, p  > .15) and for cortisol data (38.02%, p  = .84; 74.60%, p  = .009). All data combined achieved 90.10% accuracy ( p  < .001) for case-classification and 67.46% accuracy ( p  = .0268) for disorder-classification. In line with previous evidence, classification of GAD was difficult using clinical questionnaire data alone. Particularly cortisol and GM volume data were able to provide incremental value for the classification of GAD. Findings suggest that neurobiological biomarkers are a useful target for further research to delineate their potential contribution to diagnostic processes.

75 FR 38017 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-10 Series Airplanes, DC-9-30...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-01

... Airworthiness Directives; McDonnell Douglas Corporation Model DC- 9-10 Series Airplanes, DC-9-30 Series Airplanes, DC-9-81 (MD-81) Airplanes, DC-9-82 (MD-82) Airplanes, DC-9-83 (MD-83) Airplanes, DC-9- 87 (MD-87... Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE., Washington, DC 20590, between 9 a.m. and...

75 FR 80744 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-81 (MD-81), DC-9-82 (MD-82...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-23

...: We propose to adopt a new airworthiness directive (AD) for all Model DC-9-81 (MD-81), DC-9-82 (MD-82... inspections for cracking of the left and right upper center skin panels of the horizontal stabilizer, and..., West Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE., Washington, DC 20590. Hand...

Identification and individualized prediction of clinical phenotypes in bipolar disorders using neurocognitive data, neuroimaging scans and machine learning.

PubMed

Wu, Mon-Ju; Mwangi, Benson; Bauer, Isabelle E; Passos, Ives C; Sanches, Marsal; Zunta-Soares, Giovana B; Meyer, Thomas D; Hasan, Khader M; Soares, Jair C

2017-01-15

Diagnosis, clinical management and research of psychiatric disorders remain subjective - largely guided by historically developed categories which may not effectively capture underlying pathophysiological mechanisms of dysfunction. Here, we report a novel approach of identifying and validating distinct and biologically meaningful clinical phenotypes of bipolar disorders using both unsupervised and supervised machine learning techniques. First, neurocognitive data were analyzed using an unsupervised machine learning approach and two distinct clinical phenotypes identified namely; phenotype I and phenotype II. Second, diffusion weighted imaging scans were pre-processed using the tract-based spatial statistics (TBSS) method and 'skeletonized' white matter fractional anisotropy (FA) and mean diffusivity (MD) maps extracted. The 'skeletonized' white matter FA and MD maps were entered into the Elastic Net machine learning algorithm to distinguish individual subjects' phenotypic labels (e.g. phenotype I vs. phenotype II). This calculation was performed to ascertain whether the identified clinical phenotypes were biologically distinct. Original neurocognitive measurements distinguished individual subjects' phenotypic labels with 94% accuracy (sensitivity=92%, specificity=97%). TBSS derived FA and MD measurements predicted individual subjects' phenotypic labels with 76% and 65% accuracy respectively. In addition, individual subjects belonging to phenotypes I and II were distinguished from healthy controls with 57% and 92% accuracy respectively. Neurocognitive task variables identified as most relevant in distinguishing phenotypic labels included; Affective Go/No-Go (AGN), Cambridge Gambling Task (CGT) coupled with inferior fronto-occipital fasciculus and callosal white matter pathways. These results suggest that there may exist two biologically distinct clinical phenotypes in bipolar disorders which can be identified from healthy controls with high accuracy and at an individual subject level. We suggest a strong clinical utility of the proposed approach in defining and validating biologically meaningful and less heterogeneous clinical sub-phenotypes of major psychiatric disorders. Copyright © 2016 Elsevier Inc. All rights reserved.

Which Instructional Practices Most Help First Grade Students with and without Mathematics Difficulties?

PubMed

Morgan, Paul L; Farkas, George; Maczuga, Steve

2015-06-01

We used population-based, longitudinal data to investigate the relation between mathematics instructional practices used by 1 st grade teachers in the U.S. and the mathematics achievement of their students. Factor analysis identified four types of instructional activities (i.e., teacher-directed, student-centered, manipulatives/calculators, movement/music) and eight types of specific skills taught (e.g., adding two-digit numbers). First-grade students were then classified into five groups on the basis of their fall and/or spring of kindergarten mathematics achievement-three groups with mathematics difficulties (MD) and two without MD. Regression analysis indicated that a higher percentage of MD students in 1 st grade classrooms was associated with greater use by teachers of manipulatives/calculators and movement/music to teach mathematics. Yet follow-up analysis for each of the MD and non-MD groups indicated that only teacher-directed instruction was significantly associated with the achievement of students with MD (covariate-adjusted ES s = .05-.07). The largest predicted effect for a specific instructional practice was for routine practice and drill. In contrast, for both groups of non-MD students, teacher-directed and student-centered instruction had approximately equal, statistically significant positive predicted effects (covariate-adjusted ES s = .03-.04). First-grade teachers in the U.S. may need to increase their use of teacher-directed instruction if they are to raise the mathematics achievement of students with MD.

DETAIL OF SPARE CONICAL CRUSHER AND GRINDING BURR WHEELS REMOVED ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

DETAIL OF SPARE CONICAL CRUSHER AND GRINDING BURR WHEELS REMOVED FROM THE MILLING MACHINE. - F. & H. Benning Company Oyster Mill, 14430 Solomons Island Road (moved from 1014 Benning Road, Galesville, Anne Arundel County, Maryland), Solomons, Calvert County, MD

75 FR 47199 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-10 Series Airplanes, DC-9-30...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-05

... Airplanes, DC-9-81 (MD-81) Airplanes, DC-9-82 (MD-82) Airplanes, DC-9-83 (MD-83) Airplanes, DC-9- 87 (MD-87...) airplanes, DC-9-87 (MD-87) airplanes, MD-88 airplanes, and MD-90-30 airplanes. That AD currently requires... INFORMATION: Discussion On June 18, 2010, we issued AD 2009-15-16, Amendment 39-16345 (75 FR 38017, July 1...

Degradation of the Adhesive Properties of MD-944 Diode Tape by Simulated Low Earth Orbit Environmental Factors

NASA Technical Reports Server (NTRS)

Albyn, K.; Finckenor, M.

2006-01-01

The International Space Station (ISS) solar arrays utilize MD-944 diode tape with silicone pressure-sensitive adhesive to protect the underlying diodes and also provide a high-emittance surface. On-orbit, the silicone adhesive will be exposed and ultimately convert to a glass-like silicate due to atomic oxygen (AO). The current operational plan is to retract ISS solar array P6 and leave it stored under load for a long duration (6 mo or more). The exposed silicone adhesive must not cause the solar array to stick to itself or cause the solar array to fail during redeployment. The Environmental Effects Branch at Marshall Space Flight Center, under direction from the ISS Program Office Environments Team, performed simulated space environment exposures with 5-eV AO, near ultraviolet radiation and ionizing radiation. The exposed diode tape samples were put under preload and then the resulting blocking force was measured using a tensile test machine. Test results indicate that high-energy AO, ultraviolet radiation, and electron ionizing radiation exposure all reduce the blocking force for a silicone-to-silicone bond. AO exposure produces the most significant reduction in blocking force

Applying six classifiers to airborne hyperspectral imagery for detecting giant reed

USDA-ARS?s Scientific Manuscript database

This study evaluated and compared six different image classifiers, including minimum distance (MD), Mahalanobis distance (MAHD), maximum likelihood (ML), spectral angle mapper (SAM), mixture tuned matched filtering (MTMF) and support vector machine (SVM), for detecting and mapping giant reed (Arundo...

Apple (Malus domestica) MdERF2 negatively affects ethylene biosynthesis during fruit ripening by suppressing MdACS1 transcription.

PubMed

Li, Tong; Jiang, Zhongyu; Zhang, Lichao; Tan, Dongmei; Wei, Yun; Yuan, Hui; Li, Tianlai; Wang, Aide

2016-12-01

Ripening in climacteric fruit requires the gaseous phytohormone ethylene. Although ethylene signaling has been well studied, knowledge of the transcriptional regulation of ethylene biosynthesis is still limited. Here we show that an apple (Malus domestica) ethylene response factor, MdERF2, negatively affects ethylene biosynthesis and fruit ripening by suppressing the transcription of MdACS1, a gene that is critical for biosynthesis of ripening-related ethylene. Expression of MdERF2 was suppressed by ethylene during ripening of apple fruit, and we observed that MdERF2 bound to the promoter of MdACS1 and directly suppressed its transcription. Moreover, MdERF2 suppressed the activity of the promoter of MdERF3, a transcription factor that we found to bind to the MdACS1 promoter, thereby increasing MdACS1 transcription. We determined that the MdERF2 and MdERF3 proteins directly interact, and this interaction suppresses the binding of MdERF3 to the MdACS1 promoter. Moreover, apple fruit with transiently downregulated MdERF2 expression showed higher ethylene production and faster ripening. Our results indicate that MdERF2 negatively affects ethylene biosynthesis and fruit ripening in apple by suppressing the transcription of MdACS1 via multiple mechanisms, thereby acting as an antagonist of positive ripening regulators. Our findings offer a deep understanding of the transcriptional regulation of ethylene biosynthesis during climacteric fruit ripening. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.

Which Instructional Practices Most Help First Grade Students with and without Mathematics Difficulties?

PubMed Central

Morgan, Paul L.; Farkas, George; Maczuga, Steve

2015-01-01

We used population-based, longitudinal data to investigate the relation between mathematics instructional practices used by 1st grade teachers in the U.S. and the mathematics achievement of their students. Factor analysis identified four types of instructional activities (i.e., teacher-directed, student-centered, manipulatives/calculators, movement/music) and eight types of specific skills taught (e.g., adding two-digit numbers). First-grade students were then classified into five groups on the basis of their fall and/or spring of kindergarten mathematics achievement—three groups with mathematics difficulties (MD) and two without MD. Regression analysis indicated that a higher percentage of MD students in 1st grade classrooms was associated with greater use by teachers of manipulatives/calculators and movement/music to teach mathematics. Yet follow-up analysis for each of the MD and non-MD groups indicated that only teacher-directed instruction was significantly associated with the achievement of students with MD (covariate-adjusted ESs = .05–.07). The largest predicted effect for a specific instructional practice was for routine practice and drill. In contrast, for both groups of non-MD students, teacher-directed and student-centered instruction had approximately equal, statistically significant positive predicted effects (covariate-adjusted ESs = .03–.04). First-grade teachers in the U.S. may need to increase their use of teacher-directed instruction if they are to raise the mathematics achievement of students with MD. PMID:26180268

Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning

PubMed Central

Matsunaga, Yasuhiro

2018-01-01

Single-molecule experiments and molecular dynamics (MD) simulations are indispensable tools for investigating protein conformational dynamics. The former provide time-series data, such as donor-acceptor distances, whereas the latter give atomistic information, although this information is often biased by model parameters. Here, we devise a machine-learning method to combine the complementary information from the two approaches and construct a consistent model of conformational dynamics. It is applied to the folding dynamics of the formin-binding protein WW domain. MD simulations over 400 μs led to an initial Markov state model (MSM), which was then "refined" using single-molecule Förster resonance energy transfer (FRET) data through hidden Markov modeling. The refined or data-assimilated MSM reproduces the FRET data and features hairpin one in the transition-state ensemble, consistent with mutation experiments. The folding pathway in the data-assimilated MSM suggests interplay between hydrophobic contacts and turn formation. Our method provides a general framework for investigating conformational transitions in other proteins. PMID:29723137

Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning.

PubMed

Matsunaga, Yasuhiro; Sugita, Yuji

2018-05-03

Single-molecule experiments and molecular dynamics (MD) simulations are indispensable tools for investigating protein conformational dynamics. The former provide time-series data, such as donor-acceptor distances, whereas the latter give atomistic information, although this information is often biased by model parameters. Here, we devise a machine-learning method to combine the complementary information from the two approaches and construct a consistent model of conformational dynamics. It is applied to the folding dynamics of the formin-binding protein WW domain. MD simulations over 400 μs led to an initial Markov state model (MSM), which was then "refined" using single-molecule Förster resonance energy transfer (FRET) data through hidden Markov modeling. The refined or data-assimilated MSM reproduces the FRET data and features hairpin one in the transition-state ensemble, consistent with mutation experiments. The folding pathway in the data-assimilated MSM suggests interplay between hydrophobic contacts and turn formation. Our method provides a general framework for investigating conformational transitions in other proteins. © 2018, Matsunaga et al.

Internet-based peer support for Ménière's disease: a summary of web-based data collection, impact evaluation, and user evaluation.

PubMed

Pyykkő, Ilmari; Manchaiah, Vinaya; Levo, Hilla; Kentala, Erna; Juhola, Martti

2017-07-01

This paper presents a summary of web-based data collection, impact evaluation, and user evaluations of an Internet-based peer support program for Ménière's disease (MD). The program is written in html-form. The data are stored in a MySQL database and uses machine learning in the diagnosis of MD. The program works interactively with the user and assesses the participant's disorder profile in various dimensions (i.e., symptoms, impact, personal traits, and positive attitude). The inference engine uses a database to compare the impact with 50 referents, and provides regular feedback to the user. Data were analysed using descriptive statistics and regression analysis. The impact evaluation was based on 740 cases and the user evaluation on a sample of 75 cases of MD respectively. The web-based system was useful in data collection and impact evaluation of people with MD. Among those with a recent onset of MD, 78% rated the program as useful or very useful, whereas those with chronic MD rated the program 55%. We suggest that a web-based data collection and impact evaluation for peer support can be helpful while formulating the rehabilitation goals of building the self-confidence needed for coping and increasing social participation.

Rapid exploration of configuration space with diffusion-map-directed molecular dynamics.

PubMed

Zheng, Wenwei; Rohrdanz, Mary A; Clementi, Cecilia

2013-10-24

The gap between the time scale of interesting behavior in macromolecular systems and that which our computational resources can afford often limits molecular dynamics (MD) from understanding experimental results and predicting what is inaccessible in experiments. In this paper, we introduce a new sampling scheme, named diffusion-map-directed MD (DM-d-MD), to rapidly explore molecular configuration space. The method uses a diffusion map to guide MD on the fly. DM-d-MD can be combined with other methods to reconstruct the equilibrium free energy, and here, we used umbrella sampling as an example. We present results from two systems: alanine dipeptide and alanine-12. In both systems, we gain tremendous speedup with respect to standard MD both in exploring the configuration space and reconstructing the equilibrium distribution. In particular, we obtain 3 orders of magnitude of speedup over standard MD in the exploration of the configurational space of alanine-12 at 300 K with DM-d-MD. The method is reaction coordinate free and minimally dependent on a priori knowledge of the system. We expect wide applications of DM-d-MD to other macromolecular systems in which equilibrium sampling is not affordable by standard MD.

Rapid Exploration of Configuration Space with Diffusion Map-directed-Molecular Dynamics

PubMed Central

Zheng, Wenwei; Rohrdanz, Mary A.; Clementi, Cecilia

2013-01-01

The gap between the timescale of interesting behavior in macromolecular systems and that which our computational resources can afford oftentimes limits Molecular Dynamics (MD) from understanding experimental results and predicting what is inaccessible in experiments. In this paper, we introduce a new sampling scheme, named Diffusion Map-directed-MD (DM-d-MD), to rapidly explore molecular configuration space. The method uses diffusion map to guide MD on the fly. DM-d-MD can be combined with other methods to reconstruct the equilibrium free energy, and here we used umbrella sampling as an example. We present results from two systems: alanine dipeptide and alanine-12. In both systems we gain tremendous speedup with respect to standard MD both in exploring the configuration space and reconstructing the equilibrium distribution. In particular, we obtain 3 orders of magnitude of speedup over standard MD in the exploration of the configurational space of alanine-12 at 300K with DM-d-MD. The method is reaction coordinate free and minimally dependent on a priori knowledge of the system. We expect wide applications of DM-d-MD to other macromolecular systems in which equilibrium sampling is not affordable by standard MD. PMID:23865517

76 FR 39251 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-06

.... SUMMARY: We are adopting a new airworthiness directive (AD) for the products listed above. This AD requires repetitive inspections for cracking of the left and right upper center skin panels of the... Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE., Washington, DC 20590. FOR FURTHER...

76 FR 53346 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-26

... propose to adopt a new airworthiness directive (AD) for the products listed above. This proposed AD would require repetitive high frequency eddy current (HFEC) inspections for cracking of the left and right rib.... Department of Transportation, Docket Operations, M-30, West Building Ground Floor, Room W12-140, 1200 New...

Secure and Efficient Regression Analysis Using a Hybrid Cryptographic Framework: Development and Evaluation.

PubMed

Sadat, Md Nazmus; Jiang, Xiaoqian; Aziz, Md Momin Al; Wang, Shuang; Mohammed, Noman

2018-03-05

Machine learning is an effective data-driven tool that is being widely used to extract valuable patterns and insights from data. Specifically, predictive machine learning models are very important in health care for clinical data analysis. The machine learning algorithms that generate predictive models often require pooling data from different sources to discover statistical patterns or correlations among different attributes of the input data. The primary challenge is to fulfill one major objective: preserving the privacy of individuals while discovering knowledge from data. Our objective was to develop a hybrid cryptographic framework for performing regression analysis over distributed data in a secure and efficient way. Existing secure computation schemes are not suitable for processing the large-scale data that are used in cutting-edge machine learning applications. We designed, developed, and evaluated a hybrid cryptographic framework, which can securely perform regression analysis, a fundamental machine learning algorithm using somewhat homomorphic encryption and a newly introduced secure hardware component of Intel Software Guard Extensions (Intel SGX) to ensure both privacy and efficiency at the same time. Experimental results demonstrate that our proposed method provides a better trade-off in terms of security and efficiency than solely secure hardware-based methods. Besides, there is no approximation error. Computed model parameters are exactly similar to plaintext results. To the best of our knowledge, this kind of secure computation model using a hybrid cryptographic framework, which leverages both somewhat homomorphic encryption and Intel SGX, is not proposed or evaluated to this date. Our proposed framework ensures data security and computational efficiency at the same time. ©Md Nazmus Sadat, Xiaoqian Jiang, Md Momin Al Aziz, Shuang Wang, Noman Mohammed. Originally published in JMIR Medical Informatics (http://medinform.jmir.org), 05.03.2018.

Machine Intelligence, a Foreword: The Brain as Electronic Circuitry; Electronic Circuitry as a Brain

DTIC Science & Technology

1992-06-01

Precribed byv ANSi Sto Z39-!8 296-.102 TABLE OF CONTENTS THE BOTTO M LINE ............................................................. I BACKG RO UN D...DIRECTOR US ARMY BALLISTIC RESEARCH LABORATORY ATTN: SLCBR-IB-M (DR. BRUCE BURNS ) 1 ABERDEEN PROVING GROUND, MD 21005-5066 NOTE: PLEASE NOTIFY COMMANDER

Investigation on synchronization of the offset printing process for fine patterning and precision overlay

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

Kang, Dongwoo; Lee, Eonseok; Kim, Hyunchang

2014-06-21

Offset printing processes are promising candidates for producing printed electronics due to their capacity for fine patterning and suitability for mass production. To print high-resolution patterns with good overlay using offset printing, the velocities of two contact surfaces, which ink is transferred between, should be synchronized perfectly. However, an exact velocity of the contact surfaces is unknown due to several imperfections, including tolerances, blanket swelling, and velocity ripple, which prevents the system from being operated in the synchronized condition. In this paper, a novel method of measurement based on the sticking model of friction force was proposed to determine themore » best synchronized condition, i.e., the condition in which the rate of synchronization error is minimized. It was verified by experiment that the friction force can accurately represent the rate of synchronization error. Based on the measurement results of the synchronization error, the allowable margin of synchronization error when printing high-resolution patterns was investigated experimentally using reverse offset printing. There is a region where the patterning performance is unchanged even though the synchronization error is varied, and this may be viewed as indirect evidence that printability performance is secured when there is no slip at the contact interface. To understand what happens at the contact surfaces during ink transfer, the deformation model of the blanket's surface was developed. The model estimates how much deformation on the blanket's surface can be borne by the synchronization error when there is no slip at the contact interface. In addition, the model shows that the synchronization error results in scale variation in the machine direction (MD), which means that the printing registration in the MD can be adjusted actively by controlling the synchronization if there is a sufficient margin of synchronization error to guarantee printability. The effect of synchronization on the printing registration was verified experimentally using gravure offset printing. The variations in synchronization result in the differences in the MD scale, and the measured MD scale matches exactly with the modeled MD scale.« less

Correlates of mammographic density in B-mode ultrasound and real time elastography.

PubMed

Jud, Sebastian Michael; Häberle, Lothar; Fasching, Peter A; Heusinger, Katharina; Hack, Carolin; Faschingbauer, Florian; Uder, Michael; Wittenberg, Thomas; Wagner, Florian; Meier-Meitinger, Martina; Schulz-Wendtland, Rüdiger; Beckmann, Matthias W; Adamietz, Boris R

2012-07-01

The aim of our study involved the assessment of B-mode imaging and elastography with regard to their ability to predict mammographic density (MD) without X-rays. Women, who underwent routine mammography, were prospectively examined with additional B-mode ultrasound and elastography. MD was assessed quantitatively with a computer-assisted method (Madena). The B-mode and elastography images were assessed by histograms with equally sized gray-level intervals. Regression models were built and cross validated to examine the ability to predict MD. The results of this study showed that B-mode imaging and elastography were able to predict MD. B-mode seemed to give a more accurate prediction. R for B-mode image and elastography were 0.67 and 0.44, respectively. Areas in the B-mode images that correlated with mammographic dense areas were either dark gray or of intermediate gray levels. Concerning elastography only the gray levels that represent extremely stiff tissue correlated positively with MD. In conclusion, ultrasound seems to be able to predict MD. Easy and cheap utilization of regular breast ultrasound machines encourages the use of ultrasound in larger case-control studies to validate this method as a breast cancer risk predictor. Furthermore, the application of ultrasound for breast tissue characterization could enable comprehensive research concerning breast cancer risk and breast density in young and pregnant women.

7. Photocopy of photograph (original print in possession of Mary ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

7. Photocopy of photograph (original print in possession of Mary Lane Knott, 508 Central Avenue, Ridgely MD 21660). Photographer and date unknown, Circa 1900. VIEW EAST, SOUTHWEST FRONT, NORTHWEST SIDE Front and side elevations. Note the duplication of the recessed store front with display windows. Note the break in the original clapboard siding toward the rear on the Northwest side and the new clapboard siding near the buggy. Near the buggy wheel an original brick pier. Note the panelling below the display windows and the penny gumball machine on the wall marked 'Adams Tutti-Frutti'. - 510 Central Avenue (Commercial Building), Ridgely, Caroline County, MD

Mending Vending: Administrators Face a Dilemma

ERIC Educational Resources Information Center

Sternberg, Ruth E.

2005-01-01

Phil Gainous is in a sticky spot. The board of education in Montgomery County, Md., decided this was the year when sugary sodas and non-nutritious snacks must disappear from high school vending machines, replaced by healthier options. Gainous isn't against promoting healthy habits. But as the veteran principal of Montgomery Blair High School, the…

Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

PubMed

Shen, Lin; Yang, Weitao

2018-03-13

Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of reaction dynamics, which provides a useful tool to study chemical or biochemical systems in solution or enzymes.

75 FR 12441 - Airworthiness Directives; MD Helicopters, Inc. Model MD-900 Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-16

..., DOT. ACTION: Final rule. SUMMARY: This amendment supersedes an existing airworthiness directive (AD... numbers to certain parts, increasing the life limit for various parts, maintaining a previously established life limit for a certain vertical stabilizer control system (VSCS) bellcrank assembly and...

Studies of the TLR4-associated protein MD-2 using yeast-display and mutational analyses

PubMed Central

Mattis, Daiva M.; Chervin, Adam; Ranoa, Diana; Kelley, Stacy; Tapping, Richard; Kranz, David M.

2015-01-01

Bacterial lipopolysaccharide (LPS) activates the innate immune system by forming a complex with myeloid differentiation factor 2 (MD-2) and Toll-like receptor 4 (TLR4), which is present on antigen presenting cells. MD-2 plays an essential role in this activation of the innate immune system as a member of the ternary complex, TLR4:MD-2:LPS. With the goal of further understanding the molecular details of the interaction of MD-2 with LPS and TLR4, and possibly toward engineering dominant negative regulators of the MD-2 protein, here we subjected MD-2 to a mutational analysis using yeast display. The approach included generation of site-directed alanine mutants, and ligand-driven selections of MD-2 mutant libraries. Our findings showed that: 1) proline mutations in the F119-K132 loop that binds LPS were strongly selected for enhanced yeast surface stability, 2) there was a preference for positive-charged side chains (R/K) at residue 120 for LPS binding, and negative-charged side chains (D/E) for TLR4 binding, 3) aromatic residues were strongly preferred at F119 and F121 for LPS binding, and 4) an MD-2 mutant (T84N/D101A/S118A/S120D/K122P) exhibited increased binding to TLR4 but decreased binding to LPS. These studies revealed the impact of specific residues and regions of MD-2 on the binding of LPS and TLR4, and they provide a framework for further directed evolution of the MD-2 protein. PMID:26320630

Relationship of Terminal Duct Lobular Unit Involution of the Breast with Area and Volume Mammographic Densities

PubMed Central

Gierach, Gretchen L.; Patel, Deesha A.; Pfeiffer, Ruth M.; Figueroa, Jonine D.; Linville, Laura; Papathomas, Daphne; Johnson, Jason M.; Chicoine, Rachael E.; Herschorn, Sally D.; Shepherd, John A.; Wang, Jeff; Malkov, Serghei; Vacek, Pamela M.; Weaver, Donald L.; Fan, Bo; Mahmoudzadeh, Amir Pasha; Palakal, Maya; Xiang, Jackie; Oh, Hannah; Horne, Hisani N.; Sprague, Brian L.; Hewitt, Stephen M.; Brinton, Louise A.; Sherman, Mark E.

2016-01-01

Elevated mammographic density (MD) is an established breast cancer risk factor. Reduced involution of terminal duct lobular units (TDLUs), the histologic source of most breast cancers, has been associated with higher MD and breast cancer risk. We investigated relationships of TDLU involution with area and volumetric MD, measured throughout the breast and surrounding biopsy targets (peri-lesional). Three measures inversely related to TDLU involution (TDLU count/mm2, median TDLU span, median acini count/TDLU) assessed in benign diagnostic biopsies from 348 women, ages 40–65, were related to MD area (quantified with thresholding software) and volume (assessed with a density phantom) by analysis of covariance, stratified by menopausal status and adjusted for confounders. Among premenopausal women, TDLU count was directly associated with percent peri-lesional MD (P-trend=0.03), but not with absolute dense area/volume. Greater TDLU span was associated with elevated percent dense area/volume (P-trend<0.05) and absolute peri-lesional MD (P=0.003). Acini count was directly associated with absolute peri-lesional MD (P=0.02). Greater TDLU involution (all metrics) was associated with increased nondense area/volume (P-trend≤0.04). Among postmenopausal women, TDLU measures were not significantly associated with MD. Among premenopausal women, reduced TDLU involution was associated with higher area and volumetric MD, particularly in peri-lesional parenchyma. Data indicating that TDLU involution and MD are correlated markers of breast cancer risk suggest that associations of MD with breast cancer may partly reflect amounts of at-risk epithelium. If confirmed, these results could suggest a prevention paradigm based on enhancing TDLU involution and monitoring efficacy by assessing MD reduction. PMID:26645278

Comparison of fiber orientation and tensile-stiffness orientation measurements in paper

Treesearch

David W. Vahey; John M. Considine; Andy Kahra; Mark Scotch

2008-01-01

We have had the opportunity to subject cross-machine paper strips from two mills to both ultrasound and optical "fiber-orientation" tests to examine the relationships between the results. Both determine an orientation angle, in degrees. Both measure sheet anisotropy as an MD/CD orientation ratio. The optical test has no counterpart to the ultrasonic...

Computer aided diagnosis system for Alzheimer disease using brain diffusion tensor imaging features selected by Pearson's correlation.

PubMed

Graña, M; Termenon, M; Savio, A; Gonzalez-Pinto, A; Echeveste, J; Pérez, J M; Besga, A

2011-09-20

The aim of this paper is to obtain discriminant features from two scalar measures of Diffusion Tensor Imaging (DTI) data, Fractional Anisotropy (FA) and Mean Diffusivity (MD), and to train and test classifiers able to discriminate Alzheimer's Disease (AD) patients from controls on the basis of features extracted from the FA or MD volumes. In this study, support vector machine (SVM) classifier was trained and tested on FA and MD data. Feature selection is done computing the Pearson's correlation between FA or MD values at voxel site across subjects and the indicative variable specifying the subject class. Voxel sites with high absolute correlation are selected for feature extraction. Results are obtained over an on-going study in Hospital de Santiago Apostol collecting anatomical T1-weighted MRI volumes and DTI data from healthy control subjects and AD patients. FA features and a linear SVM classifier achieve perfect accuracy, sensitivity and specificity in several cross-validation studies, supporting the usefulness of DTI-derived features as an image-marker for AD and to the feasibility of building Computer Aided Diagnosis systems for AD based on them. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Method and system of measuring ultrasonic signals in the plane of a moving web

DOEpatents

Hall, Maclin S.; Jackson, Theodore G.; Wink, Wilmer A.; Knerr, Christopher

1996-01-01

An improved system for measuring the velocity of ultrasonic signals within the plane of moving web-like materials, such as paper, paperboard and the like. In addition to velocity measurements of ultrasonic signals in the plane of the web in the machine direction, MD, and a cross direction, CD, generally perpendicular to the direction of the traveling web, therefor, one embodiment of the system in accordance with the present invention is also adapted to provide on-line indication of the polar specific stiffness of the moving web. In another embodiment of the invention, the velocity of ultrasonic signals in the plane of the web are measured by way of a plurality of ultrasonic transducers carried by synchronously driven wheels or cylinders, thus eliminating undue transducer wear due to any speed differences between the transducers and the web. In order to provide relatively constant contact force between the transducers and the webs, the transducers are mounted in a sensor housings which include a spring for biasing the transducer radially outwardly. The sensor housings are adapted to be easily and conveniently mounted to the carrier to provide a relatively constant contact force between the transducers and the moving web.

Method and system of measuring ultrasonic signals in the plane of a moving web

DOEpatents

Hall, M.S.; Jackson, T.G.; Wink, W.A.; Knerr, C.

1996-02-27

An improved system for measuring the velocity of ultrasonic signals within the plane of moving web-like materials, such as paper, paperboard and the like is disclosed. In addition to velocity measurements of ultrasonic signals in the plane of the web in the machine direction, MD, and a cross direction, CD, generally perpendicular to the direction of the traveling web, therefore, one embodiment of the system in accordance with the present invention is also adapted to provide on-line indication of the polar specific stiffness of the moving web. In another embodiment of the invention, the velocity of ultrasonic signals in the plane of the web are measured by way of a plurality of ultrasonic transducers carried by synchronously driven wheels or cylinders, thus eliminating undue transducer wear due to any speed differences between the transducers and the web. In order to provide relatively constant contact force between the transducers and the webs, the transducers are mounted in a sensor housings which include a spring for biasing the transducer radially outwardly. The sensor housings are adapted to be easily and conveniently mounted to the carrier to provide a relatively constant contact force between the transducers and the moving web. 37 figs.

75 FR 80742 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-23

... proposed rulemaking (NPRM). SUMMARY: We propose to adopt a new airworthiness directive (AD) for all Model MD-90-30 airplanes. This proposed AD would require repetitive inspections for cracking of the left... Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE., Washington, DC 20590. Hand Delivery...

Mediodorsal thalamus hypofunction impairs flexible goal-directed behavior.

PubMed

Parnaudeau, Sébastien; Taylor, Kathleen; Bolkan, Scott S; Ward, Ryan D; Balsam, Peter D; Kellendonk, Christoph

2015-03-01

Cognitive inflexibility is a core symptom of several mental disorders including schizophrenia. Brain imaging studies in schizophrenia patients performing cognitive tasks have reported decreased activation of the mediodorsal thalamus (MD). Using a pharmacogenetic approach to model MD hypofunction, we recently showed that decreasing MD activity impairs reversal learning in mice. While this demonstrates causality between MD hypofunction and cognitive inflexibility, questions remain about the elementary cognitive processes that account for the deficit. Using the Designer Receptors Exclusively Activated by Designer Drugs system, we reversibly decreased MD activity during behavioral tasks assessing elementary cognitive processes inherent to flexible goal-directed behaviors, including extinction, contingency degradation, outcome devaluation, and Pavlovian-to-instrumental transfer (n = 134 mice). While MD hypofunction impaired reversal learning, it did not affect the ability to learn about nonrewarded cues or the ability to modulate action selection based on the outcome value. In contrast, decreasing MD activity delayed the ability to adapt to changes in the contingency between actions and their outcomes. In addition, while Pavlovian learning was not affected by MD hypofunction, decreasing MD activity during Pavlovian learning impaired the ability of conditioned stimuli to modulate instrumental behavior. Mediodorsal thalamus hypofunction causes cognitive inflexibility reflected by an impaired ability to adapt actions when their consequences change. Furthermore, it alters the encoding of environmental stimuli so that they cannot be properly utilized to guide behavior. Modulating MD activity could be a potential therapeutic strategy for promoting adaptive behavior in human subjects with cognitive inflexibility. Copyright © 2015 Society of Biological Psychiatry. Published by Elsevier Inc. All rights reserved.

The Jasmonate-Activated Transcription Factor MdMYC2 Regulates ETHYLENE RESPONSE FACTOR and Ethylene Biosynthetic Genes to Promote Ethylene Biosynthesis during Apple Fruit Ripening[OPEN

PubMed Central

Xu, Yaxiu; Zhang, Lichao; Ji, Yinglin; Tan, Dongmei; Yuan, Hui

2017-01-01

The plant hormone ethylene is critical for ripening in climacteric fruits, including apple (Malus domestica). Jasmonate (JA) promotes ethylene biosynthesis in apple fruit, but the underlying molecular mechanism is unclear. Here, we found that JA-induced ethylene production in apple fruit is dependent on the expression of MdACS1, an ACC synthase gene involved in ethylene biosynthesis. The expression of MdMYC2, encoding a transcription factor involved in the JA signaling pathway, was enhanced by MeJA treatment in apple fruits, and MdMYC2 directly bound to the promoters of both MdACS1 and the ACC oxidase gene MdACO1 and enhanced their transcription. Furthermore, MdMYC2 bound to the promoter of MdERF3, encoding a transcription factor involved in the ethylene-signaling pathway, thereby activating MdACS1 transcription. We also found that MdMYC2 interacted with MdERF2, a suppressor of MdERF3 and MdACS1. This protein interaction prevented MdERF2 from interacting with MdERF3 and from binding to the MdACS1 promoter, leading to increased transcription of MdACS1. Collectively, these results indicate that JA promotes ethylene biosynthesis through the regulation of MdERFs and ethylene biosynthetic genes by MdMYC2. PMID:28550149

The Jasmonate-Activated Transcription Factor MdMYC2 Regulates ETHYLENE RESPONSE FACTOR and Ethylene Biosynthetic Genes to Promote Ethylene Biosynthesis during Apple Fruit Ripening.

PubMed

Li, Tong; Xu, Yaxiu; Zhang, Lichao; Ji, Yinglin; Tan, Dongmei; Yuan, Hui; Wang, Aide

2017-06-01

The plant hormone ethylene is critical for ripening in climacteric fruits, including apple ( Malus domestica ). Jasmonate (JA) promotes ethylene biosynthesis in apple fruit, but the underlying molecular mechanism is unclear. Here, we found that JA-induced ethylene production in apple fruit is dependent on the expression of MdACS1 , an ACC synthase gene involved in ethylene biosynthesis. The expression of MdMYC2 , encoding a transcription factor involved in the JA signaling pathway, was enhanced by MeJA treatment in apple fruits, and MdMYC2 directly bound to the promoters of both MdACS1 and the ACC oxidase gene MdACO1 and enhanced their transcription. Furthermore, MdMYC2 bound to the promoter of MdERF3 , encoding a transcription factor involved in the ethylene-signaling pathway, thereby activating MdACS1 transcription. We also found that MdMYC2 interacted with MdERF2, a suppressor of MdERF3 and MdACS1 This protein interaction prevented MdERF2 from interacting with MdERF3 and from binding to the MdACS1 promoter, leading to increased transcription of MdACS1 Collectively, these results indicate that JA promotes ethylene biosynthesis through the regulation of MdERFs and ethylene biosynthetic genes by MdMYC2. © 2017 American Society of Plant Biologists. All rights reserved.

MD-2 residues tyrosine 42, arginine 69, aspartic acid 122, and leucine 125 provide species specificity for lipid IVA.

PubMed

Meng, Jianmin; Drolet, Joshua R; Monks, Brian G; Golenbock, Douglas T

2010-09-03

Lipopolysaccharide (LPS) activates the innate immune response through the Toll-like receptor 4 (TLR4).MD-2 complex. A synthetic lipid A precursor, lipid IV(A), induces an innate immune response in mice but not in humans. Both TLR4 and MD-2 are required for the agonist activity of lipid IV(A) in mice, with TLR4 interacting through specific surface charges at the dimerization interface. In this study, we used site-directed mutagenesis to identify the MD-2 residues that determine lipid IV(A) species specificity. A single mutation of murine MD-2 at the hydrophobic pocket entrance, E122K, substantially reduced the response to lipid IV(A). Combining the murine MD-2 E122K with the murine TLR4 K367E/S386K/R434Q mutations completely abolished the response to lipid IV(A), effectively converting the murine cellular response to a human-like response. In human cells, however, simultaneous mutations of K122E, K125L, Y41F, and R69G on human MD-2 were required to promote a response to lipid IV(A). Combining the human MD-2 quadruple mutations with the human TLR4 E369K/Q436R mutations completely converted the human MD-2/human TLR4 receptor to a murine-like receptor. Because MD-2 residues 122 and 125 reside at the dimerization interface near the pocket entrance, surface charge differences here directly affect receptor dimerization. In comparison, residues 42 and 69 reside at the MD-2/TLR4 interaction surface opposite the dimerization interface. Surface charge differences there likely affect the binding angle and/or rigidity between MD-2 and TLR4, exerting an indirect influence on receptor dimerization and activation. Thus, surface charge differences at the two MD-2/TLR4 interfaces determine the species-specific activation of lipid IV(A).

Nurse care coordination and technology effects on health status of frail older adults via enhanced self-management of medication: randomized clinical trial to test efficacy.

PubMed

Marek, Karen Dorman; Stetzer, Frank; Ryan, Polly A; Bub, Linda Denison; Adams, Scott J; Schlidt, Andrea; Lancaster, Rachelle; O'Brien, Anne-Marie

2013-01-01

Self-management of complex medication regimens for chronic illness is challenging for many older adults. The purpose of this study was to evaluate health status outcomes of frail older adults receiving a home-based support program that emphasized self-management of medications using both care coordination and technology. This study used a randomized controlled trial with three arms and longitudinal outcome measurement. Older adults having difficulty in self-managing medications (n = 414) were recruited at discharge from three Medicare-certified home healthcare agencies in a Midwestern urban area. All participants received baseline pharmacy screens. The control group received no further intervention. A team of advanced practice nurses and registered nurses coordinated care for 12 months to two intervention groups who also received either an MD.2 medication-dispensing machine or a medplanner. Health status outcomes (the Geriatric Depression Scale, Mini Mental Status Examination, Physical Performance Test, and SF-36 Physical Component Summary and Mental Component Summary) were measured at baseline and at 3, 6, 9, and 12 months. After covariate and baseline health status adjustment, time × group interactions for the MD.2 and medplanner groups on health status outcomes were not significant. Time × group interactions were significant for the medplanner and control group comparisons. Participants with care coordination had significantly better health status outcomes over time than those in the control group, but addition of the MD.2 machine to nurse care coordination did not result in better health status outcomes.

Machine Learning and Network Analysis of Molecular Dynamics Trajectories Reveal Two Chains of Red/Ox-specific Residue Interactions in Human Protein Disulfide Isomerase.

PubMed

Karamzadeh, Razieh; Karimi-Jafari, Mohammad Hossein; Sharifi-Zarchi, Ali; Chitsaz, Hamidreza; Salekdeh, Ghasem Hosseini; Moosavi-Movahedi, Ali Akbar

2017-06-16

The human protein disulfide isomerase (hPDI), is an essential four-domain multifunctional enzyme. As a result of disulfide shuffling in its terminal domains, hPDI exists in two oxidation states with different conformational preferences which are important for substrate binding and functional activities. Here, we address the redox-dependent conformational dynamics of hPDI through molecular dynamics (MD) simulations. Collective domain motions are identified by the principal component analysis of MD trajectories and redox-dependent opening-closing structure variations are highlighted on projected free energy landscapes. Then, important structural features that exhibit considerable differences in dynamics of redox states are extracted by statistical machine learning methods. Mapping the structural variations to time series of residue interaction networks also provides a holistic representation of the dynamical redox differences. With emphasizing on persistent long-lasting interactions, an approach is proposed that compiled these time series networks to a single dynamic residue interaction network (DRIN). Differential comparison of DRIN in oxidized and reduced states reveals chains of residue interactions that represent potential allosteric paths between catalytic and ligand binding sites of hPDI.

Visiting EPA Region 3’s Offices

EPA Pesticide Factsheets

Information on visiting EPA Region 3’s offices in Philadelphia, Pa., Annapolis, Md., Fort Meade, Md. and Wheeling, W. Va. including the address, building access, public transportation and driving directions.

Molecular Dynamics Simulations and XAFS (MD-XAFS)

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

Schenter, Gregory K.; Fulton, John L.

2017-01-20

MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.

MdSOS2L1 phosphorylates MdVHA-B1 to modulate malate accumulation in response to salinity in apple.

PubMed

Hu, Da-Gang; Sun, Cui-Hui; Sun, Mei-Hong; Hao, Yu-Jin

2016-03-01

Salt-induced phosphorylation of MdVHA-B1 protein was mediated by MdSOS2L1 protein kinase, and thereby increasing malate content in apple. Salinity is an important environmental factor that influences malate accumulation in apple. However, the molecular mechanism by which salinity regulates this process is poorly understood. In this work, we found that MdSOS2L1, a novel AtSOS2-LIKE protein kinase, interacts with V-ATPase subunit MdVHA-B1. Furthermore, MdSOS2L1 directly phosphorylates MdVHA-B1 at Ser(396) site to modulate malate accumulation in response to salt stress. Meanwhile, a series of transgenic analyses in apple calli showed that the MdSOS2L1-MdVHAB1 pathway was involved in the regulation of malate accumulation. Finally, a viral vector-based transformation approach demonstrated that the MdSOS2L1-MdVHAB1 pathway also modulated malate accumulation in apple fruits with or without salt stress. Collectively, our findings provide a new insight into the mechanism by which MdSOS2L1 phosphorylates MdVHA-B1 to modulate malate accumulation in response to salinity in apple.

Nail Ridges: Cause for Concern?

MedlinePlus

... of a health problem? Answers from Lawrence E. Gibson, M.D. It depends on the direction of ... indicate an underlying health condition. With Lawrence E. Gibson, M.D. Habif TP. Nail diseases. In: Clinical ...

Testing of SRS and RFETS Nylon Bag Material

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

Laurinat, J.E.

1998-11-03

This report compares the effects of radiation and heating on nylon bagout materials used at the Savannah River Site (SRS) and the Rocky Flats Environmental Technology Site (RFETS). Recently, to simplify the processing of sand, slag, and crucible (SS and C), FB-Line has replaced the low-density polyethylene (LDPE) and polyvinyl chloride (PVC) bags normally used to package cans of plutonium-bearing material with nylon bags. LDPE and PVC are not soluble in the nitric acid dissolver solution used in F-Canyon, so cans bagged using these materials had to be repackaged before they were added to the dissolver. Because nylon dissolves inmore » nitric acid, cans bagged in nylon can be charged to the F-Canyon dissolvers without repackaging, thereby reducing handling requirements and personnel exposure. As part of a program to process RFETS SS and C at SRS, RFETS has also begun to use a nylon bagout material. The RFETS bag materials is made from a copolymer of nylon 6 and nylon 6.9, while the SRS material is made from a nylon 6 monomer. In addition, the SRS nylon has an anti-static agent added. The RFETS nylon is slightly softer than the SRS nylon, but does not appear to be as resistant to flex cracks initiated by contact with sharp corners of the inner can containing the SS and C.2 FB-Line Operations has asked for measurement of the effects of radiation and heating on these materials. Specifically, they have requested a comparison of the material properties of the plastics before and after irradiation, a measurement of the amount of outgassing when the plastics are heated, and a calculation of the amount of radiolytic gas generation. Testing was performed on samples taken from material that is currently used in FB-Line (color coded orange) and at RFETS. The requested tests are the same tests previously performed on the original and replacement nylon and LDPE bag materials.3,4,5. To evaluate the effect of irradiation on material properties, tensile stresses and elongations to break w ere compared for unirradiated and irradiated samples. A standard ASTM method for the measurement of tensile plastic properties6 was used. Properties were measured both parallel to the direction of machining (MD) and transverse to the direction of machining (TD). Tensile strength measurements showed that the ultimate strengths of the SRS replacement bag material decreased by 22 percent in the MD orientation and 17 percent in the TD orientation after irradiation with 5 x 106 rad, a dose equivalent to about 8-9 months exposure in a plutonium can. For the RFETS material, the decreases were 23 percent in the MD orientation and 56 percent in the TD orientation. Although the 5 x 106 dose significantly degraded the properties of both materials, their strengths remained superior to those previously measured for LDPE,4 even after irradiation. Elongations to break also decreased, especially for the SRS material. The decrease for the SRS material were 86 percent in the MD orientation and 95 percent in the TD orientation. For the RFETS material, elongations to break decreased at least 18 percent in the MD orientation and 29 percent in the TD orientation. When samples of both the SRS and RFETS materials were heated in a sealed container to the maximum expected storage can temperature of about 95 C, they outgassed at pressures ranging from 16 to 22 psig. These pressure increases would not cause a can to fail. Using a representative G value of 1.6 molecules/100 ev, the amount of outgassing due to radiolysis was calculated to be negligible. In conclusion, it may be stated that the results of the strength tests and the outgassing measurements and calculations demonstrate that the SRS and RFETS replacement bag materials are acceptable substitutes for LDPE with respect to mechanical properties.« less

76 FR 40288 - Airworthiness Directives; The Boeing Company Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-08

... rulemaking (NPRM). SUMMARY: We propose to adopt a new airworthiness directive (AD) for all Model MD-90-30... cracking on the aft side of the left and right wing rear spar lower caps at station Xrs = 164.000, further.... We are proposing this AD to detect and correct cracking of the left and right rear spar lower caps...

Physician strives to create lean, clean health care machine. Studies of manufacturing processes may one day help make your practice more efficient.

PubMed

Hill, D

2001-01-01

Elisabeth Hager, MD, MMM, CPE, is teaming up with scientists and industrialists to teach physicians how to apply principles of lean, total-quality manufacturing to their practices. She believes innovation and efficiencies can help doctors resurrect their profession's image and their control over it--and perhaps even reinvent American health care.

Direct NOE simulation from long MD trajectories.

PubMed

Chalmers, G; Glushka, J N; Foley, B L; Woods, R J; Prestegard, J H

2016-04-01

A software package, MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in calculating NOEs. This is particularly important for molecules that sample conformational states on a timescale similar to molecular reorientation. The package is tested on sucrose and results are shown to differ in small but significant ways from those calculated using an inverse sixth power assumption. Results are also compared to experiment and found to be in reasonable agreement despite an expected underestimation of water viscosity by the water model selected. Copyright © 2016 Elsevier Inc. All rights reserved.

76 FR 1993 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-12

...We are adopting a new airworthiness directive (AD) for the products listed above. This AD requires installing fuel level float and pressure switch in-line fuses on the wing forward spars and forward and aft auxiliary fuel tanks, depending on the airplane configuration. This AD was prompted by fuel system reviews conducted by the manufacturer. We are issuing this AD to prevent the potential of ignition sources inside fuel tanks, which, in combination with flammable fuel vapors, could result in fuel tank explosions and consequent loss of the airplane.

Measurement and Analysis of Drapeability Effects of Warp-Knit NCF with a Standardised, Automated Testing Device

NASA Astrophysics Data System (ADS)

Christ, Mirko; Miene, Andrea; Mörschel, Ulrich

2017-08-01

Characterising the drapeability of reinforcement fabrics, is one of the most sought after abilities of those designing composite processes and components. This is not surprising as composite processes are being considered in a greater range of fields and applications. Drapeability effects are formed by the irregular rearrangement of fibres. This displacement can occur within the textile plane and result in fibre disorientations, undulations and gaps or the fibres can be pushed into the third dimension - forming wrinkles or loops. To measure such effects in non-crimp fabrics, the Textechno Drapetest automatic drapeability tester was developed. To show its viability as a tool for composite engineering, a set of fabrics was chosen to show that the influence of textile design parameters on drapeability effects is now quantifiable. The Textechno Drapetest uses a sophisticated digital image analysis system to measure the position and direction of fibres and conclude from this information on the extent and intensity of drapeability effects in the textile surface. To measure effects outside the surface, i.e. wrinkles, a laser triangulation sensor is employed. The textiles were varied in the production parameters of stitch point distance in machine direction (MD) and cross direction (CD), the weight per area, and the stitch pattern (tricot and chain). The measurements showed that the new test method is capable of measuring the effects that were expected from classical test setups as well as a range of additional effects. From the results a significant influence of the stitch yarn on the formation of effects can be deduced. Especially the density of stitch points is a parameter that lets the textile producer control the behaviour of the textile when they are formed into a doubly curved three dimensional shape. To control the gap formation, however, the spacing of the stitch points in machine or in crosswise direction is also of importance with a shorter stitch length decreasing the forming of gaps more than a tighter stitch yarn pitch.

Essential Hypertension—Where Are We Going?

PubMed Central

Ives, Harlan E.

1990-01-01

This discussion was selected from the weekly staff conferences in the Department of Medicine, University of California, San Francisco. Taken from a transcription, it has been edited by Homer A. Boushey, MD, Professor of Medicine, and Nathan M. Bass, MD, PhD, Associate Professor of Medicine, under the direction of Lloyd H. Smith, Jr, MD, Professor of Medicine and Associate Dean in the School of Medicine. Images PMID:2244377

Structural insights into pharmacophore-assisted in silico identification of protein-protein interaction inhibitors for inhibition of human toll-like receptor 4 - myeloid differentiation factor-2 (hTLR4-MD-2) complex.

PubMed

Mishra, Vinita; Pathak, Chandramani

2018-05-29

Toll-like receptor 4 (TLR4) is a member of Toll-Like Receptors (TLRs) family that serves as a receptor for bacterial lipopolysaccharide (LPS). TLR4 alone cannot recognize LPS without aid of co-receptor myeloid differentiation factor-2 (MD-2). Binding of LPS with TLR4 forms a LPS-TLR4-MD-2 complex and directs downstream signaling for activation of immune response, inflammation and NF-κB activation. Activation of TLR4 signaling is associated with various pathophysiological consequences. Therefore, targeting protein-protein interaction (PPI) in TLR4-MD-2 complex formation could be an attractive therapeutic approach for targeting inflammatory disorders. The aim of present study was directed to identify small molecule PPI inhibitors (SMPPIIs) using pharmacophore mapping-based approach of computational drug discovery. Here, we had retrieved the information about the hot spot residues and their pharmacophoric features at both primary (TLR4-MD-2) and dimerization (MD-2-TLR4*) protein-protein interaction interfaces in TLR4-MD-2 homo-dimer complex using in silico methods. Promising candidates were identified after virtual screening, which may restrict TLR4-MD-2 protein-protein interaction. In silico off-target profiling over the virtually screened compounds revealed other possible molecular targets. Two of the virtually screened compounds (C11 and C15) were predicted to have an inhibitory concentration in μM range after HYDE assessment. Molecular dynamics simulation study performed for these two compounds in complex with target protein confirms the stability of the complex. After virtual high throughput screening we found selective hTLR4-MD-2 inhibitors, which may have therapeutic potential to target chronic inflammatory diseases.

76 FR 38332 - Airworthiness Directives; The Boeing Company Model MD-11 and MD-11F Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-30

... Engineer, Propulsion Branch, ANM-140L, FAA, Los Angeles Aircraft Certification Office, 3960 Paramount..., Aerospace Engineer, Propulsion Branch, ANM-140L, FAA, Los Angeles ACO, 3960 Paramount Boulevard, Lakewood...

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

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

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

First Direct Mass Measurements of Nuclides around Z =100 with a Multireflection Time-of-Flight Mass Spectrograph

NASA Astrophysics Data System (ADS)

Ito, Y.; Schury, P.; Wada, M.; Arai, F.; Haba, H.; Hirayama, Y.; Ishizawa, S.; Kaji, D.; Kimura, S.; Koura, H.; MacCormick, M.; Miyatake, H.; Moon, J. Y.; Morimoto, K.; Morita, K.; Mukai, M.; Murray, I.; Niwase, T.; Okada, K.; Ozawa, A.; Rosenbusch, M.; Takamine, A.; Tanaka, T.; Watanabe, Y. X.; Wollnik, H.; Yamaki, S.

2018-04-01

The masses of 246Es, 251Fm, and the transfermium nuclei Md-252249 and 254No, produced by hot- and cold-fusion reactions, in the vicinity of the deformed N =152 neutron shell closure, have been directly measured using a multireflection time-of-flight mass spectrograph. The masses of 246Es and 249,250,252Md were measured for the first time. Using the masses of Md,250249 as anchor points for α decay chains, the masses of heavier nuclei, up to 261Bh and 266Mt, were determined. These new masses were compared with theoretical global mass models and demonstrated to be in good agreement with macroscopic-microscopic models in this region. The empirical shell gap parameter δ2 n derived from three isotopic masses was updated with the new masses and corroborates the existence of the deformed N =152 neutron shell closure for Md and Lr.

An apple NAC transcription factor negatively regulates cold tolerance via CBF-dependent pathway.

PubMed

An, Jian-Ping; Li, Rui; Qu, Feng-Jia; You, Chun-Xiang; Wang, Xiao-Fei; Hao, Yu-Jin

2018-02-01

Cold stress is an adverse stimulus that affects plant growth and development, and the C-repeat binding factor (CBF) cold-regulatory cascade has been regarded as a master regulator in the plant response to cold stress. Here, we showed that a NAC transcription factor modulated low-temperature tolerance. MdNAC029/MdNAP, an apple NAC gene was isolated and its role in regulating cold tolerance was investigated. MdNAC029 was responsive to low-temperature treatment, and over-expression of MdNAC029 reduced cold tolerance in apple calli and Arabidopsis. Furthermore, EMSA assays and transient expression assays demonstrated that MdNAC029 directly repressed the expression of MdCBF1 and MdCBF4 by binding to their promoters. Taken together, our data suggest that MdNAC029 functions as a negative regulator in regulating plant cold tolerance in a CBF-dependent manner, providing a deeper understanding of NAC transcription-factor-mediated cold tolerance. Copyright © 2017 Elsevier GmbH. All rights reserved.

Massively parallel first-principles simulation of electron dynamics in materials

DOE PAGES

Draeger, Erik W.; Andrade, Xavier; Gunnels, John A.; ...

2017-08-01

Here we present a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD). By using optimized kernels, network topology aware communication, and by fully distributing all terms in the time-dependent Kohn–Sham equation, we demonstrate unprecedented time to solution for disordered aluminum systems of 2000 atoms (22,000 electrons) and 5400 atoms (59,400 electrons), with wall clock time as low as 7.5 s per MD time step. Despite a significant amount of non-local communication required in every iteration, we achieved excellent strong scaling and sustained performance on the Sequoia Blue Gene/Q supercomputer at LLNL. We obtained up tomore » 59% of the theoretical sustained peak performance on 16,384 nodes and performance of 8.75 Petaflop/s (43% of theoretical peak) on the full 98,304 node machine (1,572,864 cores). Lastly, scalable explicit electron dynamics allows for the study of phenomena beyond the reach of standard first-principles MD, in particular, materials subject to strong or rapid perturbations, such as pulsed electromagnetic radiation, particle irradiation, or strong electric currents.« less

Massively parallel first-principles simulation of electron dynamics in materials

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

Draeger, Erik W.; Andrade, Xavier; Gunnels, John A.

Here we present a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD). By using optimized kernels, network topology aware communication, and by fully distributing all terms in the time-dependent Kohn–Sham equation, we demonstrate unprecedented time to solution for disordered aluminum systems of 2000 atoms (22,000 electrons) and 5400 atoms (59,400 electrons), with wall clock time as low as 7.5 s per MD time step. Despite a significant amount of non-local communication required in every iteration, we achieved excellent strong scaling and sustained performance on the Sequoia Blue Gene/Q supercomputer at LLNL. We obtained up tomore » 59% of the theoretical sustained peak performance on 16,384 nodes and performance of 8.75 Petaflop/s (43% of theoretical peak) on the full 98,304 node machine (1,572,864 cores). Lastly, scalable explicit electron dynamics allows for the study of phenomena beyond the reach of standard first-principles MD, in particular, materials subject to strong or rapid perturbations, such as pulsed electromagnetic radiation, particle irradiation, or strong electric currents.« less

30 CFR 75.703 - Grounding offtrack direct-current machines and the enclosures of related detached components.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Grounding offtrack direct-current machines and...-UNDERGROUND COAL MINES Grounding § 75.703 Grounding offtrack direct-current machines and the enclosures of related detached components. [Statutory Provisions] The frames of all offtrack direct-current machines and...

30 CFR 75.703 - Grounding offtrack direct-current machines and the enclosures of related detached components.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Grounding offtrack direct-current machines and...-UNDERGROUND COAL MINES Grounding § 75.703 Grounding offtrack direct-current machines and the enclosures of related detached components. [Statutory Provisions] The frames of all offtrack direct-current machines and...

Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics.

PubMed

Preto, Jordane; Clementi, Cecilia

2014-09-28

The reaction pathways characterizing macromolecular systems of biological interest are associated with high free energy barriers. Resorting to the standard all-atom molecular dynamics (MD) to explore such critical regions may be inappropriate as the time needed to observe the relevant transitions can be remarkably long. In this paper, we present a new method called Extended Diffusion-Map-directed Molecular Dynamics (extended DM-d-MD) used to enhance the sampling of MD trajectories in such a way as to rapidly cover all important regions of the free energy landscape including deep metastable states and critical transition paths. Moreover, extended DM-d-MD was combined with a reweighting scheme enabling to save on-the-fly information about the Boltzmann distribution. Our algorithm was successfully applied to two systems, alanine dipeptide and alanine-12. Due to the enhanced sampling, the Boltzmann distribution is recovered much faster than in plain MD simulations. For alanine dipeptide, we report a speedup of one order of magnitude with respect to plain MD simulations. For alanine-12, our algorithm allows us to highlight all important unfolded basins in several days of computation when one single misfolded event is barely observable within the same amount of computational time by plain MD simulations. Our method is reaction coordinate free, shows little dependence on the a priori knowledge of the system, and can be implemented in such a way that the biased steps are not computationally expensive with respect to MD simulations thus making our approach well adapted for larger complex systems from which little information is known.

Modulus and yield stress of drawn LDPE

NASA Astrophysics Data System (ADS)

Thavarungkul, Nandh

Modulus and yield stress were investigated in drawn low density polyethylene (LDPE) film. Uniaxially drawn polymeric films usually show high values of modulus and yield stress, however, studies have normally only been conducted to identify the structural features that determine modulus. In this study small-angle x-ray scattering (SAXS), thermal shrinkage, birefringence, differential scanning calorimetry (DSC), and dynamic mechanical thermal analysis (DMTA) were used to examine, directly and indirectly, the structural features that determine both modulus and yield stress, which are often closely related in undrawn materials. Shish-kebab structures are proposed to account for the mechanical properties in drawn LDPE. The validity of this molecular/morphological model was tested using relationships between static mechanical data and structural and physical parameters. In addition, dynamic mechanical results are also in line with static data in supporting the model. In the machine direction (MD), "shish" and taut tie molecules (TTM) anchored in the crystalline phase account for E; whereas crystal lamellae with contributions from "shish" and TTM determine yield stress. In the transverse direction (TD), the crystalline phase plays an important roll in both modulus and yield stress. Modulus is determined by crystal lamellae functioning as platelet reinforcing elements in the amorphous matrix with an additional contributions from TTM and yield stress is determined by the crystal lamellae's resistance to deformation.

76 FR 52225 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-22

... requires repetitive inspections for cracking of the lower rear spar caps of the wings, and related... repaired areas. This AD was prompted by reports of cracking of the wing rear spar lower cap at the outboard flap and inboard drive hinge at station Xrs=164.000; the cracking is due to material fatigue from...

The Mediodorsal Thalamus Drives Feedforward Inhibition in the Anterior Cingulate Cortex via Parvalbumin Interneurons

PubMed Central

Delevich, Kristen; Tucciarone, Jason; Huang, Z. Josh

2015-01-01

Although the medial prefrontal cortex (mPFC) is classically defined by its reciprocal connections with the mediodorsal thalamic nucleus (MD), the nature of information transfer between MD and mPFC is poorly understood. In sensory thalamocortical pathways, thalamic recruitment of feedforward inhibition mediated by fast-spiking, putative parvalbumin-expressing (PV) interneurons is a key feature that enables cortical neurons to represent sensory stimuli with high temporal fidelity. Whether a similar circuit mechanism is in place for the projection from the MD (a higher-order thalamic nucleus that does not receive direct input from the periphery) to the mPFC is unknown. Here we show in mice that inputs from the MD drive disynaptic feedforward inhibition in the dorsal anterior cingulate cortex (dACC) subregion of the mPFC. In particular, we demonstrate that axons arising from MD neurons directly synapse onto and excite PV interneurons that in turn mediate feedforward inhibition of pyramidal neurons in layer 3 of the dACC. This feedforward inhibition in the dACC limits the time window during which pyramidal neurons integrate excitatory synaptic inputs and fire action potentials, but in a manner that allows for greater flexibility than in sensory cortex. These findings provide a foundation for understanding the role of MD-PFC circuit function in cognition. PMID:25855185

Natural Language Processing Of Online Propaganda As A Means Of Passively Monitoring An Adversarial Ideology

DTIC Science & Technology

2017-03-01

Warfare. 14. SUBJECT TERMS data mining, natural language processing, machine learning, algorithm design , information warfare, propaganda 15. NUMBER OF...Speech Tags. Adapted from [12]. CC Coordinating conjunction PRP$ Possessive pronoun CD Cardinal number RB Adverb DT Determiner RBR Adverb, comparative ... comparative UH Interjection JJS Adjective, superlative VB Verb, base form LS List item marker VBD Verb, past tense MD Modal VBG Verb, gerund or

Protein free energy landscapes from long equilibrium simulations

NASA Astrophysics Data System (ADS)

Piana-Agostinetti, Stefano

Many computational techniques based on molecular dynamics (MD) simulation can be used to generate data to aid in the construction of protein free energy landscapes with atomistic detail. Unbiased, long, equilibrium MD simulations--although computationally very expensive--are particularly appealing, as they can provide direct kinetic and thermodynamic information on the transitions between the states that populate a protein free energy surface. It can be challenging to know how to analyze and interpret even results generated by this direct technique, however. I will discuss approaches we have employed, using equilibrium MD simulation data, to obtain descriptions of the free energy landscapes of proteins ranging in size from tens to thousands of amino acids.

Energy landscape of LeuT from molecular simulations

NASA Astrophysics Data System (ADS)

Gur, Mert; Zomot, Elia; Cheng, Mary Hongying; Bahar, Ivet

2015-12-01

The bacterial sodium-coupled leucine transporter (LeuT) has been broadly used as a structural model for understanding the structure-dynamics-function of mammalian neurotransmitter transporters as well as other solute carriers that share the same fold (LeuT fold), as the first member of the family crystallographically resolved in multiple states: outward-facing open, outward-facing occluded, and inward-facing open. Yet, a complete picture of the energy landscape of (sub)states visited along the LeuT transport cycle has been elusive. In an attempt to visualize the conformational spectrum of LeuT, we performed extensive simulations of LeuT dimer dynamics in the presence of substrate (Ala or Leu) and co-transported Na+ ions, in explicit membrane and water. We used both conventional molecular dynamics (MD) simulations (with Anton supercomputing machine) and a recently introduced method, collective MD, that takes advantage of collective modes of motions predicted by the anisotropic network model. Free energy landscapes constructed based on ˜40 μs trajectories reveal multiple substates occluded to the extracellular (EC) and/or intracellular (IC) media, varying in the levels of exposure of LeuT to EC or IC vestibules. The IC-facing transmembrane (TM) helical segment TM1a shows an opening, albeit to a smaller extent and in a slightly different direction than that observed in the inward-facing open crystal structure. The study provides insights into the spectrum of conformational substates and paths accessible to LeuT and highlights the differences between Ala- and Leu-bound substates.

Energy landscape of LeuT from molecular simulations.

PubMed

Gur, Mert; Zomot, Elia; Cheng, Mary Hongying; Bahar, Ivet

2015-12-28

The bacterial sodium-coupled leucine transporter (LeuT) has been broadly used as a structural model for understanding the structure-dynamics-function of mammalian neurotransmitter transporters as well as other solute carriers that share the same fold (LeuT fold), as the first member of the family crystallographically resolved in multiple states: outward-facing open, outward-facing occluded, and inward-facing open. Yet, a complete picture of the energy landscape of (sub)states visited along the LeuT transport cycle has been elusive. In an attempt to visualize the conformational spectrum of LeuT, we performed extensive simulations of LeuT dimer dynamics in the presence of substrate (Ala or Leu) and co-transported Na(+) ions, in explicit membrane and water. We used both conventional molecular dynamics (MD) simulations (with Anton supercomputing machine) and a recently introduced method, collective MD, that takes advantage of collective modes of motions predicted by the anisotropic network model. Free energy landscapes constructed based on ∼40 μs trajectories reveal multiple substates occluded to the extracellular (EC) and/or intracellular (IC) media, varying in the levels of exposure of LeuT to EC or IC vestibules. The IC-facing transmembrane (TM) helical segment TM1a shows an opening, albeit to a smaller extent and in a slightly different direction than that observed in the inward-facing open crystal structure. The study provides insights into the spectrum of conformational substates and paths accessible to LeuT and highlights the differences between Ala- and Leu-bound substates.

Energy landscape of LeuT from molecular simulations

PubMed Central

Gur, Mert; Zomot, Elia; Cheng, Mary Hongying; Bahar, Ivet

2015-01-01

The bacterial sodium-coupled leucine transporter (LeuT) has been broadly used as a structural model for understanding the structure-dynamics-function of mammalian neurotransmitter transporters as well as other solute carriers that share the same fold (LeuT fold), as the first member of the family crystallographically resolved in multiple states: outward-facing open, outward-facing occluded, and inward-facing open. Yet, a complete picture of the energy landscape of (sub)states visited along the LeuT transport cycle has been elusive. In an attempt to visualize the conformational spectrum of LeuT, we performed extensive simulations of LeuT dimer dynamics in the presence of substrate (Ala or Leu) and co-transported Na+ ions, in explicit membrane and water. We used both conventional molecular dynamics (MD) simulations (with Anton supercomputing machine) and a recently introduced method, collective MD, that takes advantage of collective modes of motions predicted by the anisotropic network model. Free energy landscapes constructed based on ∼40 μs trajectories reveal multiple substates occluded to the extracellular (EC) and/or intracellular (IC) media, varying in the levels of exposure of LeuT to EC or IC vestibules. The IC-facing transmembrane (TM) helical segment TM1a shows an opening, albeit to a smaller extent and in a slightly different direction than that observed in the inward-facing open crystal structure. The study provides insights into the spectrum of conformational substates and paths accessible to LeuT and highlights the differences between Ala- and Leu-bound substates. PMID:26723619

76 FR 31459 - Airworthiness Directives; BAE SYSTEMS (OPERATIONS) LIMITED Model BAe 146 and Avro 146-RJ Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-01

... crack was present at the time of the embodiment of M-D SB 146-32-150, Part B or Part C, it could... inspections, by embodiment of Messier-Dowty (M-D) Service Bulletin (SB) SB.146-32-150. Later, as part of an... optional closing action of EASA AD 2010-0001-E is embodiment of M-D SB 146-32-150 (polishing and shot...

Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) for Conformational Space Search of Peptide and Miniprotein

PubMed Central

Hao, Ge-Fei; Xu, Wei-Fang; Yang, Sheng-Gang; Yang, Guang-Fu

2015-01-01

Protein and peptide structure predictions are of paramount importance for understanding their functions, as well as the interactions with other molecules. However, the use of molecular simulation techniques to directly predict the peptide structure from the primary amino acid sequence is always hindered by the rough topology of the conformational space and the limited simulation time scale. We developed here a new strategy, named Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) to identify the native states of a peptide and miniprotein. A cluster of near native structures could be obtained by using the MSA-MD method, which turned out to be significantly more efficient in reaching the native structure compared to continuous MD and conventional SA-MD simulation. PMID:26492886

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

Atomic-level characterization of the structural dynamics of proteins.

PubMed

Shaw, David E; Maragakis, Paul; Lindorff-Larsen, Kresten; Piana, Stefano; Dror, Ron O; Eastwood, Michael P; Bank, Joseph A; Jumper, John M; Salmon, John K; Shan, Yibing; Wriggers, Willy

2010-10-15

Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic level of detail, but they have been limited to time scales shorter than those of many biologically critical conformational changes. We examined two fundamental processes in protein dynamics--protein folding and conformational change within the folded state--by means of extremely long all-atom MD simulations conducted on a special-purpose machine. Equilibrium simulations of a WW protein domain captured multiple folding and unfolding events that consistently follow a well-defined folding pathway; separate simulations of the protein's constituent substructures shed light on possible determinants of this pathway. A 1-millisecond simulation of the folded protein BPTI reveals a small number of structurally distinct conformational states whose reversible interconversion is slower than local relaxations within those states by a factor of more than 1000.

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics.

PubMed

Galvelis, Raimondas; Sugita, Yuji

2017-06-13

The free energy calculations of complex chemical and biological systems with molecular dynamics (MD) are inefficient due to multiple local minima separated by high-energy barriers. The minima can be escaped using an enhanced sampling method such as metadynamics, which apply bias (i.e., importance sampling) along a set of collective variables (CV), but the maximum number of CVs (or dimensions) is severely limited. We propose a high-dimensional bias potential method (NN2B) based on two machine learning algorithms: the nearest neighbor density estimator (NNDE) and the artificial neural network (ANN) for the bias potential approximation. The bias potential is constructed iteratively from short biased MD simulations accounting for correlation among CVs. Our method is capable of achieving ergodic sampling and calculating free energy of polypeptides with up to 8-dimensional bias potential.

A dual positional specific lipoxygenase functions in the generation of flavor compounds during climacteric ripening of apple

PubMed Central

Schiller, Doreen; Contreras, Carolina; Vogt, Jörg; Dunemann, Frank; Defilippi, Bruno G; Beaudry, Randolph; Schwab, Wilfried

2015-01-01

Lipoxygenase (LOX) is an important contributor to the formation of aroma-active C6 aldehydes in apple (Malus × domestica) fruit upon tissue disruption but little is known about its role in autonomously produced aroma volatiles from intact tissue. We explored the expression of 22 putative LOX genes in apple throughout ripening, but only six LOXs were expressed in a ripening-dependent manner. Recombinant LOX1:Md:1a, LOX1:Md:1c, LOX2:Md:2a and LOX2:Md:2b proteins showed 13/9-LOX, 9-LOX, 13/9-LOX and 13-LOX activity with linoleic acid, respectively. While products of LOX1:Md:1c and LOX2:Md:2b were S-configured, LOX1:Md:1a and LOX2:Md:2a formed 13(R)-hydroperoxides as major products. Site-directed mutagenesis of Gly567 to an alanine converted the dual positional specific LOX1:Md:1a to an enzyme with a high specificity for 9(S)-hydroperoxide formation. The high expression level of the corresponding MdLOX1a gene in stored apple fruit, the genetic association with a quantitative trait locus for fruit ester and the remarkable agreement in regio- and stereoselectivity of the LOX1:Md:1a reaction with the overall LOX activity found in mature apple fruits, suggest a major physiological function of LOX1:Md:1a during climacteric ripening of apples. While LOX1:Md:1c, LOX2:Md:2a and LOX2:Md:2b may contribute to aldehyde production in immature fruit upon cell disruption our results furnish additional evidence that LOX1:Md:1a probably regulates the availability of precursors for ester production in intact fruit tissue. PMID:26504564

Direct regulatory immune activity of lactic acid bacteria on Der p 1-pulsed dendritic cells from allergic patients.

PubMed

Pochard, Pierre; Hammad, Hamida; Ratajczak, Céline; Charbonnier-Hatzfeld, Anne-Sophie; Just, Nicolas; Tonnel, André-Bernard; Pestel, Joël

2005-07-01

Lactic acid bacteria (LAB) are suggested to play a regulatory role in the development of allergic reactions. However, their potential effects on dendritic cells (DCs) directing the immune polarization remain unclear. The immunologic effect of Lactobacillus plantarum NCIMB 8826 (LAB1) on monocyte-derived dendritic cells (MD-DCs) from patients allergic to house dust mite was evaluated. MD-DCs were stimulated for 24 hours with the related allergen Der p 1 in the presence or absence of LAB1. Cell-surface markers were assessed by means of FACS analysis, and the key polarizing cytokines IL-12 and IL-10 were quantified. The subsequent regulatory effect of pulsed MD-DCs on naive or memory T cells was evaluated by determining the T-cell cytokine profile. LAB1 induced the maturation of MD-DCs, even if pulsed with Der p 1. Interestingly, after incubation with LAB1 and Der p 1, MD-DCs produced higher amounts of IL-12 than Der p 1-pulsed DCs. Indeed, the T H 2 cytokine (IL-4 and IL-5) production observed when naive or memory autologous T cells were cocultured with Der p 1-pulsed MD-DCs was highly reduced in the presence of LAB1. Finally, in contrast to naive or memory T cells exposed once to Der p 1-pulsed DCs, T cells stimulated by MD-DCs pulsed with Der p 1 and LAB1 failed to produce T H 2 cytokines in response to a new stimulation with Der p 1-pulsed DCs. Thus in the presence of LAB1, MD-DCs from allergic patients tend to reorientate the T-cell response toward a beneficial T H 1 profile.

MIT Laboratory for Computer Science Progress Report, July 1984-June 1985

DTIC Science & Technology

1985-06-01

larger (up to several thousand machines) multiprocessor systems. This facility, funded by the newly formed Strategic Computing Program of the Defense...Szolovits, Group Leader R. Patil Collaborating Investigators M. Criscitiello, M.D., Tufts-New England Medical Center Hospital J. Dzierzanowski, Ph.D., Dept...COMPUTATION STRUCTURES Academic Staff J. B. Dennis, Group Leader Research Staff W. B. Ackerman G. A. Boughton W. Y-P. Lim Graduate Students T-A. Chu S

A novel energy conversion based method for velocity correction in molecular dynamics simulations

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

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less

Glucose Sensor MdHXK1 Phosphorylates and Stabilizes MdbHLH3 to Promote Anthocyanin Biosynthesis in Apple

PubMed Central

Hu, Da-Gang; Zhang, Quan-Yan; An, Jian-Ping; You, Chun-Xiang; Hao, Yu-Jin

2016-01-01

Glucose induces anthocyanin accumulation in many plant species; however, the molecular mechanism involved in this process remains largely unknown. Here, we found that apple hexokinase MdHXK1, a glucose sensor, was involved in sensing exogenous glucose and regulating anthocyanin biosynthesis. In vitro and in vivo assays suggested that MdHXK1 interacted directly with and phosphorylated an anthocyanin-associated bHLH transcription factor (TF) MdbHLH3 at its Ser361 site in response to glucose. Furthermore, both the hexokinase_2 domain and signal peptide are crucial for the MdHXK1-mediated phosphorylation of MdbHLH3. Moreover, phosphorylation modification stabilized MdbHLH3 protein and enhanced its transcription of the anthocyanin biosynthesis genes, thereby increasing anthocyanin biosynthesis. Finally, a series of transgenic analyses in apple calli and fruits demonstrated that MdHXK1 controlled glucose-induced anthocyanin accumulation at least partially, if not completely, via regulating MdbHLH3. Overall, our findings provide new insights into the mechanism of the glucose sensor HXK1 modulation of anthocyanin accumulation, which occur by directly regulating the anthocyanin-related bHLH TFs in response to a glucose signal in plants. PMID:27560976

Development of classification models to detect Salmonella Enteritidis and Salmonella Typhimurium found in poultry carcass rinses by visible-near infrared hyperspectral imaging

NASA Astrophysics Data System (ADS)

Seo, Young Wook; Yoon, Seung Chul; Park, Bosoon; Hinton, Arthur; Windham, William R.; Lawrence, Kurt C.

2013-05-01

Salmonella is a major cause of foodborne disease outbreaks resulting from the consumption of contaminated food products in the United States. This paper reports the development of a hyperspectral imaging technique for detecting and differentiating two of the most common Salmonella serotypes, Salmonella Enteritidis (SE) and Salmonella Typhimurium (ST), from background microflora that are often found in poultry carcass rinse. Presumptive positive screening of colonies with a traditional direct plating method is a labor intensive and time consuming task. Thus, this paper is concerned with the detection of differences in spectral characteristics among the pure SE, ST, and background microflora grown on brilliant green sulfa (BGS) and xylose lysine tergitol 4 (XLT4) agar media with a spread plating technique. Visible near-infrared hyperspectral imaging, providing the spectral and spatial information unique to each microorganism, was utilized to differentiate SE and ST from the background microflora. A total of 10 classification models, including five machine learning algorithms, each without and with principal component analysis (PCA), were validated and compared to find the best model in classification accuracy. The five machine learning (classification) algorithms used in this study were Mahalanobis distance (MD), k-nearest neighbor (kNN), linear discriminant analysis (LDA), quadratic discriminant analysis (QDA), and support vector machine (SVM). The average classification accuracy of all 10 models on a calibration (or training) set of the pure cultures on BGS agar plates was 98% (Kappa coefficient = 0.95) in determining the presence of SE and/or ST although it was difficult to differentiate between SE and ST. The average classification accuracy of all 10 models on a training set for ST detection on XLT4 agar was over 99% (Kappa coefficient = 0.99) although SE colonies on XLT4 agar were difficult to differentiate from background microflora. The average classification accuracy of all 10 models on a validation set of chicken carcass rinses spiked with SE or ST and incubated on BGS agar plates was 94.45% and 83.73%, without and with PCA for classification, respectively. The best performing classification model on the validation set was QDA without PCA by achieving the classification accuracy of 98.65% (Kappa coefficient=0.98). The overall best performing classification model regardless of using PCA was MD with the classification accuracy of 94.84% (Kappa coefficient=0.88) on the validation set.

Fabrication of bioinspired composite nanofiber membranes with robust superhydrophobicity for direct contact membrane distillation.

PubMed

Liao, Yuan; Wang, Rong; Fane, Anthony G

2014-06-03

The practical application of membrane distillation (MD) for water purification is hindered by the absence of desirable membranes that can fulfill the special requirements of the MD process. Compared to the membranes fabricated by other methods, nanofiber membranes produced by electrospinning are of great interest due to their high porosity, low tortuosity, large surface pore size, and high surface hydrophobicity. However, the stable performance of the nanofiber membranes in the MD process is still unsatisfactory. Inspired by the unique structure of the lotus leaf, this study aimed to develop a strategy to construct superhydrophobic composite nanofiber membranes with robust superhydrophobicity and high porosity suitable for use in MD. The newly developed membrane consists of a superhydrophobic silica-PVDF composite selective skin formed on a polyvinylidene fluoride (PVDF) porous nanofiber scaffold via electrospinning. This fabrication method could be easily scaled up due to its simple preparation procedures. The effects of silica diameter and concentration on membrane contact angle, sliding angle, and MD performance were investigated thoroughly. For the first time, the direct contact membrane distillation (DCMD) tests demonstrate that the newly developed membranes are able to present stable high performance over 50 h of testing time, and the superhydrophobic selective layer exhibits excellent durability in ultrasonic treatment and a continuous DCMD test. It is believed that this novel design strategy has great potential for MD membrane fabrication.

New directions for mating disruption in Wisconsin

USDA-ARS?s Scientific Manuscript database

Mating Disruption (MD) is an alternative to insecticide for control of three major pests -Sparganthois fruitworm, Cranberry fruitworm and Blackheaded fireworm. MD functions by sending out false plumes of the insect's sex pheromones – this interferes with the insect’s ability to find a mate, preempti...

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.

Chronic intraventricular administration of lysergic acid diethylamide (LSD) affects the sensitivity of cortical cells to monocular deprivation.

PubMed

McCall, M A; Tieman, D G; Hirsch, H V

1982-11-04

In kittens, but not in adult cats, depriving one eye of pattern vision by suturing the lids shut (monocular deprivation or MD) for one week reduces the proportion of binocular units in the visual cortex. A sensitivity of cortical units in adult cats to MD can be produced by infusing exogenous monoamines into the visual cortex. Since LSD interacts with monoamines, we have examined the effects of chronic administration of LSD on the sensitivity to MD for cortical cells in adult cats. Cats were assigned randomly to one of four conditions: MD/LSD, MD/No-LSD, No-MD/LSD, No-MD/No-LSD. An osmotic minipump delivered either LSD or the vehicle solution alone during a one-week period of MD. The animals showed no obvious anomalies during the administration of the drug. After one week the response properties of single units in area 17 of the visual cortex were studied without knowledge of the contents of the individual minipumps. With the exception of ocular dominance, the response properties of units recorded in all animals did not differ from normal. In the control animals (MD/No-LSD, No-MD/LSD, No-MD/No-LSD) the average proportion of binocular cells was 78%; similar to that observed for normal adult cats. However, in the experimental animals, which received LSD during the period of MD, only 52% of the cells were binocular. Our results suggest that chronic intraventricular administration of LSD affects either directly or indirectly the sensitivity of cortical neurons to MD.

Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals

NASA Astrophysics Data System (ADS)

Liu, Hai Tao; Zhu, Xiu Fu; Sun, Ya Zhou; Xie, Wen Kun

2017-11-01

Stacking fault tetrahedral (SFT), generated in machining of copper single crystal as one type of subsurface defects, has significant influence on the performance of workpiece. In this study, molecular dynamics (MD) simulation is used to investigate the evolution of stacking fault tetrahedral in nano-cutting of copper single crystal. The result shows that SFT is nucleated at the intersection of differently oriented stacking fault (SF) planes and SFT evolves from the preform only containing incomplete surfaces into a solid defect. The evolution of SFT contains several stress fluctuations until the complete formation. Nano-indentation simulation is then employed on the machined workpiece from nano-cutting, through which the interaction between SFT and later-formed dislocations in subsurface is studied. In the meanwhile, force-depth curves obtained from nano-indentation on pristine and machined workpieces are compared to analyze the mechanical properties. By simulation of nano-cutting and nano-indentation, it is verified that SFT is a reason of the work hardening effect.

Direct Determination of the Adequacy of Hearing Protective Devices for Use with the M198, 155mm Towed Howitzer,

DTIC Science & Technology

1985-09-01

the staffs of the Occupational Health, Radiology, and EENT Clinics of Kirk Army Health Clinic, Aberdeen Proving Ground , MD; the Staff of the Artillery...Section, Materiel Test Directorate, Aberdeen Proving Ground , MD; especially Mr. Don Lacey, Ms. Pam Mundis and the guncrew. LTC Jerod Goldstein and CPT...the Materiel Test Directorate, Aberdeen Proving Ground , MD, Walter Reed Army Institute of Research, US Army Institute of Infectious Diseases, the US

Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.

PubMed

Wang, Bo; Li, Liwei; Hurley, Thomas D; Meroueh, Samy O

2013-10-28

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal·mol(-1) highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10), but larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the nonpolar and entropy components, rather than a better representation of the electrostatics. The SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal-mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo, and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by prescoring protein-ligand complexes with a machine learning-based approach (SVMSP) resulted in a significant improvement in the MM-PBSA results (ε = 1) from ρ = 0.40 to ρ = 0.81. Finally, the nonpolar components of MM-GBSA and MM-PBSA, but not the electrostatic components, showed strong correlation to the ITC free energy; the computed entropies did not correlate with the ITC entropy.

A collaborative visual analytics suite for protein folding research.

PubMed

Harvey, William; Park, In-Hee; Rübel, Oliver; Pascucci, Valerio; Bremer, Peer-Timo; Li, Chenglong; Wang, Yusu

2014-09-01

Molecular dynamics (MD) simulation is a crucial tool for understanding principles behind important biochemical processes such as protein folding and molecular interaction. With the rapidly increasing power of modern computers, large-scale MD simulation experiments can be performed regularly, generating huge amounts of MD data. An important question is how to analyze and interpret such massive and complex data. One of the (many) challenges involved in analyzing MD simulation data computationally is the high-dimensionality of such data. Given a massive collection of molecular conformations, researchers typically need to rely on their expertise and prior domain knowledge in order to retrieve certain conformations of interest. It is not easy to make and test hypotheses as the data set as a whole is somewhat "invisible" due to its high dimensionality. In other words, it is hard to directly access and examine individual conformations from a sea of molecular structures, and to further explore the entire data set. There is also no easy and convenient way to obtain a global view of the data or its various modalities of biochemical information. To this end, we present an interactive, collaborative visual analytics tool for exploring massive, high-dimensional molecular dynamics simulation data sets. The most important utility of our tool is to provide a platform where researchers can easily and effectively navigate through the otherwise "invisible" simulation data sets, exploring and examining molecular conformations both as a whole and at individual levels. The visualization is based on the concept of a topological landscape, which is a 2D terrain metaphor preserving certain topological and geometric properties of the high dimensional protein energy landscape. In addition to facilitating easy exploration of conformations, this 2D terrain metaphor also provides a platform where researchers can visualize and analyze various properties (such as contact density) overlayed on the top of the 2D terrain. Finally, the software provides a collaborative environment where multiple researchers can assemble observations and biochemical events into storyboards and share them in real time over the Internet via a client-server architecture. The software is written in Scala and runs on the cross-platform Java Virtual Machine. Binaries and source code are available at http://www.aylasoftware.org and have been released under the GNU General Public License. Copyright © 2014 Elsevier Inc. All rights reserved.

Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

PubMed Central

Wang, Bo; Li, Liwei; Hurley, Thomas D.; Meroueh, Samy O.

2014-01-01

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal•mol−1 highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10). But larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the non-polar and entropy components, rather than a better representation of the electrostatics. SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by pre-scoring protein-ligand complexes with a machine learning-based approach (SVMSP) resulted in a significant improvement in the MM-PBSA results (ε = 1) from ρ = 0.40 to ρ = 0.81. Finally, the non-polar components of MM-GBSA and MM-PBSA, but not the electrostatic components, showed strong correlation to the ITC free energy; the computed entropies did not correlate with the ITC entropy. PMID:24032517

Social, societal, and economic burden of mal de debarquement syndrome.

PubMed

Macke, Allison; LePorte, Andrew; Clark, Brian C

2012-07-01

Mal de debarquement syndrome (MdDS) is a disorder of phantom perception of self-motion of unknown cause. The purpose of this work was to describe the quality of life (QOL) of patients with MdDS and to estimate the economic costs associated with this disorder. A modified version of a QOL survey used for another neurological disease (multiple sclerosis; MSQOL-54) was used to assess the impact of MdDS on QOL in 101 patients. The estimated economic costs were based on self-reported direct and indirect costs of individuals living in the United States using Medicare reimbursement payment rates for 2011 in 79 patients. Patients with MdDS reported a poor overall QOL as indicated by a mean composite QOL score of 59.26 ± 1.89 (out of 100). The subcategories having the lowest QOL rating were role limitations due to physical problems (18.32 ± 3.20), energy (34.24 ± 1.47), and emotional problems (36.30 ± 4.00). The overall physical health composite score including balance was 49.40 ± 1.69, and the overall mental health composite score was 52.40 ± 1.83. The cost to obtain a diagnosis was $2,997 ± 337, which included requiring an average of 19 physician visits per patient. The direct cost of MdDS medical care was $826 ± 140 per patient per year, which mainly included diagnostic imaging and physician visits. The indirect costs (i.e., lost wages) were $9,781 ± 2,347 per patient per year. Among 65 patients who were gainfully employed when they acquired MdDS, the indirect costs were $11,888 ± 2,786 per patient per year. Thus, the total annual cost of the disorder ranged from $11,493 ± 2,341 to $13,561 ± 2,778 per patient per year depending on employment status prior to developing MdDS. MdDS negatively and dramatically impacts QOL, and also imposes a substantial economic burden on MdDS patients. These findings underscore the need for further basic and clinical research on MdDS.

Causal Evidence from Humans for the Role of Mediodorsal Nucleus of the Thalamus in Working Memory.

PubMed

Peräkylä, Jari; Sun, Lihua; Lehtimäki, Kai; Peltola, Jukka; Öhman, Juha; Möttönen, Timo; Ogawa, Keith H; Hartikainen, Kaisa M

2017-12-01

The mediodorsal nucleus of the thalamus (MD), with its extensive connections to the lateral pFC, has been implicated in human working memory and executive functions. However, this understanding is based solely on indirect evidence from human lesion and imaging studies and animal studies. Direct, causal evidence from humans is missing. To obtain direct evidence for MD's role in humans, we studied patients treated with deep brain stimulation (DBS) for refractory epilepsy. This treatment is thought to prevent the generalization of a seizure by disrupting the functioning of the patient's anterior nuclei of the thalamus (ANT) with high-frequency electric stimulation. This structure is located superior and anterior to MD, and when the DBS lead is implanted in ANT, tip contacts of the lead typically penetrate through ANT into the adjoining MD. To study the role of MD in human executive functions and working memory, we periodically disrupted and recovered MD's function with high-frequency electric stimulation using DBS contacts reaching MD while participants performed a cognitive task engaging several aspects of executive functions. We hypothesized that the efficacy of executive functions, specifically working memory, is impaired when the functioning of MD is perturbed by high-frequency stimulation. Eight participants treated with ANT-DBS for refractory epilepsy performed a computer-based test of executive functions while DBS was repeatedly switched ON and OFF at MD and at the control location (ANT). In comparison to stimulation of the control location, when MD was stimulated, participants committed 2.26 times more errors in general (total errors; OR = 2.26, 95% CI [1.69, 3.01]) and 2.86 times more working memory-related errors specifically (incorrect button presses; OR = 2.88, CI [1.95, 4.24]). Similarly, participants committed 1.81 more errors in general ( OR = 1.81, CI [1.45, 2.24]) and 2.08 times more working memory-related errors ( OR = 2.08, CI [1.57, 2.75]) in comparison to no stimulation condition. "Total errors" is a composite score consisting of basic error types and was mostly driven by working memory-related errors. The facts that MD and a control location, ANT, are only few millimeters away from each other and that their stimulation produces very different results highlight the location-specific effect of DBS rather than regionally unspecific general effect. In conclusion, disrupting and recovering MD's function with high-frequency electric stimulation modulated participants' online working memory performance providing causal, in vivo evidence from humans for the role of MD in human working memory.

Transcription Factor AREB2 Is Involved in Soluble Sugar Accumulation by Activating Sugar Transporter and Amylase Genes.

PubMed

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

2017-08-01

Sugars play important roles in plant growth and development, crop yield and quality, as well as responses to abiotic stresses. Abscisic acid (ABA) is a multifunctional hormone. However, the exact mechanism by which ABA regulates sugar accumulation is largely unknown in plants. Here, we tested the expression profile of several sugar transporter and amylase genes in response to ABA treatment. MdSUT2 and MdAREB2 were isolated and genetically transformed into apple ( Malus domestica ) to investigate their roles in ABA-induced sugar accumulation. The MdAREB2 transcription factor was found to bind to the promoters of the sugar transporter and amylase genes and activate their expression. Both MdAREB2 and MdSUT2 transgenic plants produced more soluble sugars than controls. Furthermore, MdAREB2 promoted the accumulation of sucrose and soluble sugars in an MdSUT2 -dependent manner. Our results demonstrate that the ABA-responsive transcription factor MdAREB2 directly activates the expression of amylase and sugar transporter genes to promote soluble sugar accumulation, suggesting a mechanism by which ABA regulates sugar accumulation in plants. © 2017 American Society of Plant Biologists. All Rights Reserved.

Predicting Prodromal Alzheimer's Disease in Subjects with Mild Cognitive Impairment Using Machine Learning Classification of Multimodal Multicenter Diffusion-Tensor and Magnetic Resonance Imaging Data.

PubMed

Dyrba, Martin; Barkhof, Frederik; Fellgiebel, Andreas; Filippi, Massimo; Hausner, Lucrezia; Hauenstein, Karlheinz; Kirste, Thomas; Teipel, Stefan J

2015-01-01

Alzheimer's disease (AD) patients show early changes in white matter (WM) structural integrity. We studied the use of diffusion tensor imaging (DTI) in assessing WM alterations in the predementia stage of mild cognitive impairment (MCI). We applied a Support Vector Machine (SVM) classifier to DTI and volumetric magnetic resonance imaging data from 35 amyloid-β42 negative MCI subjects (MCI-Aβ42-), 35 positive MCI subjects (MCI-Aβ42+), and 25 healthy controls (HC) retrieved from the European DTI Study on Dementia. The SVM was applied to DTI-derived fractional anisotropy, mean diffusivity (MD), and mode of anisotropy (MO) maps. For comparison, we studied classification based on gray matter (GM) and WM volume. We obtained accuracies of up to 68% for MO and 63% for GM volume when it came to distinguishing between MCI-Aβ42- and MCI-Aβ42+. When it came to separating MCI-Aβ42+ from HC we achieved an accuracy of up to 77% for MD and a significantly lower accuracy of 68% for GM volume. The accuracy of multimodal classification was not higher than the accuracy of the best single modality. Our results suggest that DTI data provide better prediction accuracy than GM volume in predementia AD. Copyright © 2015 by the American Society of Neuroimaging.

Angiotensin II induces kidney inflammatory injury and fibrosis through binding to myeloid differentiation protein-2 (MD2).

PubMed

Xu, Zheng; Li, Weixin; Han, Jibo; Zou, Chunpeng; Huang, Weijian; Yu, Weihui; Shan, Xiaoou; Lum, Hazel; Li, Xiaokun; Liang, Guang

2017-03-21

Growing evidence indicates that angiotensin II (Ang II), a potent biologically active product of RAS, is a key regulator of renal inflammation and fibrosis. In this study, we tested the hypothesis that Ang II induces renal inflammatory injury and fibrosis through interaction with myeloid differentiation protein-2 (MD2), the accessory protein of toll-like receptor 4 (TLR4) of the immune system. Results indicated that in MD2 -/- mice, the Ang II-induced renal fibrosis, inflammation and kidney dysfunction were significantly reduced compared to control Ang II-infused wild-type mice. Similarly, in the presence of small molecule MD2 specific inhibitor L6H21 or siRNA-MD2, the Ang II-induced increases of pro-fibrotic and pro-inflammatory molecules were prevented in tubular NRK-52E cells. MD2 blockade also inhibited activation of NF-κB and ERK. Moreover, MD2 blockade prevented the Ang II-stimulated formation of the MD2/TLR4/MyD88 signaling complex, as well as the increased surface binding of Ang II in NRK-52E cells. In addition, Ang II directly bound recombinant MD2 protein, rather than TLR4 protein. We conclude that MD2 is a significant contributor in the Ang II-induced kidney inflammatory injury in chronic renal diseases. Furthermore, MD2 inhibition could be a new and important therapeutic strategy for preventing progression of chronic renal diseases.

Use of FGF-21 as a Biomarker of Mitochondrial Disease in Clinical Practice.

PubMed

Morovat, Alireza; Weerasinghe, Gayani; Nesbitt, Victoria; Hofer, Monika; Agnew, Thomas; Quaghebeur, Geralrine; Sergeant, Kate; Fratter, Carl; Guha, Nishan; Mirzazadeh, Mehdi; Poulton, Joanna

2017-08-21

Recent work has suggested that fibroblast growth factor-21 (FGF-21) is a useful biomarker of mitochondrial disease (MD). We routinely measured FGF-21 levels on patients who were investigated at our centre for MD and evaluated its diagnostic performance based on detailed genetic and other laboratory findings. Patients' FGF-21 results were assessed by the use of age-adjusted z -scores based on normalised FGF-21 values from a healthy population. One hundred and fifty five patients were investigated. One hundred and four of these patients had molecular evidence for MD, 27 were deemed to have disorders other than MD (non-MD), and 24 had possible MD. Patients with defects in mitochondrial DNA (mtDNA) maintenance ( n = 32) and mtDNA rearrangements ( n = 17) had the highest median FGF-21 among the MD group. Other MD patients harbouring mtDNA point mutations ( n = 40) or mutations in other autosomal genes ( n = 7) and those with partially characterised MD had lower FGF-21 levels. The area under the receiver operating characteristic curve for distinguishing MD from non-MD patients was 0.69. No correlation between FGF-21 and creatinine, creatine kinase, or cardio-skeletal myopathy score was found. FGF-21 was significantly associated with plasma lactate and ocular myopathy. Although FGF-21 was found to have a low sensitivity for detecting MD, at a z -score of 2.8, its specificity was above 90%. We suggest that a high serum concentration of FGF-21 would be clinically useful in MD, especially in adult patients with chronic progressive external ophthalmoplegia, and may enable bypassing muscle biopsy and directly opting for genetic analysis. Availability of its assay has thus modified our diagnostic pathway.

Use of FGF-21 as a Biomarker of Mitochondrial Disease in Clinical Practice

PubMed Central

Weerasinghe, Gayani; Nesbitt, Victoria; Hofer, Monika; Agnew, Thomas; Quaghebeur, Geralrine; Sergeant, Kate; Guha, Nishan; Mirzazadeh, Mehdi; Poulton, Joanna

2017-01-01

Recent work has suggested that fibroblast growth factor-21 (FGF-21) is a useful biomarker of mitochondrial disease (MD). We routinely measured FGF-21 levels on patients who were investigated at our centre for MD and evaluated its diagnostic performance based on detailed genetic and other laboratory findings. Patients’ FGF-21 results were assessed by the use of age-adjusted z-scores based on normalised FGF-21 values from a healthy population. One hundred and fifty five patients were investigated. One hundred and four of these patients had molecular evidence for MD, 27 were deemed to have disorders other than MD (non-MD), and 24 had possible MD. Patients with defects in mitochondrial DNA (mtDNA) maintenance (n = 32) and mtDNA rearrangements (n = 17) had the highest median FGF-21 among the MD group. Other MD patients harbouring mtDNA point mutations (n = 40) or mutations in other autosomal genes (n = 7) and those with partially characterised MD had lower FGF-21 levels. The area under the receiver operating characteristic curve for distinguishing MD from non-MD patients was 0.69. No correlation between FGF-21 and creatinine, creatine kinase, or cardio-skeletal myopathy score was found. FGF-21 was significantly associated with plasma lactate and ocular myopathy. Although FGF-21 was found to have a low sensitivity for detecting MD, at a z-score of 2.8, its specificity was above 90%. We suggest that a high serum concentration of FGF-21 would be clinically useful in MD, especially in adult patients with chronic progressive external ophthalmoplegia, and may enable bypassing muscle biopsy and directly opting for genetic analysis. Availability of its assay has thus modified our diagnostic pathway. PMID:28825656

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.

Stable megadalton TOC-TIC supercomplexes as major mediators of protein import into chloroplasts.

PubMed

Chen, Lih-Jen; Li, Hsou-Min

2017-10-01

Preproteins are believed to be imported into chloroplasts through membrane contact sites where the translocon complexes of the outer (TOC) and inner (TIC) envelope membranes are assembled together. However, a single TOC-TIC supercomplex containing preproteins undergoing active import has not yet been directly observed. We optimized the blue native polyacrylamide gel electrophoresis (PAGE) (BN-PAGE) system to detect and resolve megadalton (MD)-sized complexes. Using this optimized system, the outer-membrane channel Toc75 from pea chloroplasts was found in at least two complexes: the 880-kD TOC complex and a previously undetected 1-MD complex. Two-dimensional BN-PAGE immunoblots further showed that Toc75, Toc159, Toc34, Tic20, Tic56 and Tic110 were all located in the 880-kD to 1.3-MD region. During active preprotein import, preproteins were transported mostly through the 1-MD complex and a smaller amount of preproteins was also detected in a complex of 1.25 MD. Antibody-shift assays showed that the 1-MD complex is a TOC-TIC supercomplex containing at least Toc75, Toc159, Toc34 and Tic110. Results from crosslinking and import with Arabidopsis chloroplasts suggest that the 1.25-MD complex is also a supercomplex. Our data provide direct evidence supporting that chloroplast preproteins are imported through TOC-TIC supercomplexes, and also provide the first size estimation of these supercomplexes. Furthermore, unlike in mitochondria where translocon supercomplexes are only transiently assembled during preprotein import, in chloroplasts at least some of the supercomplexes are preassembled stable structures. © 2017 The Authors The Plant Journal published by John Wiley & Sons Ltd and Society for Experimental Biology.

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...

75 FR 34661 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-81 (MD-81), DC-9-82 (MD-82...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-18

... auxiliary fuel tanks, depending on the airplane configuration. This proposed AD results from fuel system... Fuel Tank System Design Review, Flammability Reduction and Maintenance and Inspection Requirements... substantiate that their fuel tank systems can prevent ignition sources in the fuel tanks. This requirement...

76 FR 1983 - Airworthiness Directives; The Boeing Company Model MD-11 and MD-11F Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-12

... assemblies of the tail tank fuel system, a wiring change, and corrective actions if necessary. This AD also requires, for certain airplanes, a general visual inspection for correct installation of the self-adhering high-temperature electrical insulation tape; installation of a wire assembly support bracket and...

1492--the medical consequences.

PubMed

Camargo, C A

1994-06-01

This discussion was selected from the weekly staff conferences in the Department of Medicine, University of California, San Francisco. Taken from a transcription, it has been edited by Nathan M. Bass, MD, PhD, Associate Professor of Medicine, under the direction of Lloyd H. Smith Jr, MD, Professor of Medicine and Associate Dean in the School of Medicine.

76 FR 72837 - Amendment of Class D and Class E Airspace; Baltimore, MD

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-28

... Class E airspace at Baltimore, MD, as the Martin Non-Directional Beacon (NDB) has been decommissioned and new Standard Instrument Approach Procedures have been developed at Martin State Airport. This... Register a notice of proposed rulemaking (NPRM) to amend Class D and E airspace at Martin State Airport...

77 FR 18963 - Airworthiness Directives; MD Helicopters, Inc.

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-29

...) Model MD900 helicopters. The existing AD requires a visual inspection, and if necessary, an eddy current... with an airworthy lower hub. If there is no crack as a result of the visual inspection, eddy current... nondestructive eddy current inspection of the lower hub. That AD was prompted by cracks found on four lower hubs...

Towards validated chemistry at extreme conditions: reactive MD simulations of shocked Polyvinyl Nitrate and Nitromethane

NASA Astrophysics Data System (ADS)

Islam, Md Mahbubul; Strachan, Alejandro

A detailed atomistic-level understanding of the ultrafast chemistry of detonation processes of high energy materials is crucial to understand their performance and safety. Recent advances in laser shocks and ultra-fast spectroscopy is yielding the first direct experimental evidence of chemistry at extreme conditions. At the same time, reactive molecular dynamics (MD) in current high-performance computing platforms enable an atomic description of shock-induced chemistry with length and timescales approaching those of experiments. We use MD simulations with the reactive force field ReaxFF to investigate the shock-induced chemical decomposition mechanisms of polyvinyl nitrate (PVN) and nitromethane (NM). The effect of shock pressure on chemical reaction mechanisms and kinetics of both the materials are investigated. For direct comparison of our simulation results with experimentally derived IR absorption data, we performed spectral analysis using atomistic velocity at various shock conditions. The combination of reactive MD simulations and ultrafast spectroscopy enables both the validation of ReaxFF at extreme conditions and contributes to the interpretation of the experimental data relating changes in spectral features to atomic processes. Office of Naval Research MURI program.

A Computer Program to Implement the Chen Method of Dimensional Analysis

DTIC Science & Technology

1990-01-01

Director: AXHE-S (m. B Corna)U.S. Army TRADOX Systems Analysis Activity ATTdN: AXrE-IS (Mr. B. Corona) ATM: ATOR-TSL Aberden Proving Ground , MD 21005-5001...Laboratory I Aberdeen Proving Ground , MD 21005-5066 ATTN: AMSMI-ROC Redstone Arsenal, AL 35898-5242 Direct or D U.S. Army Human Engineering Laboratory 1...Kokinakis) U.S. Army Missile Laboratory Aberdeen Proving Ground , MD 21005-5066 ReTN AMSMI-R C1edstone Arsenal, AL 35898-5242 Director Director 1 U.S. Army

Physician Payment Reform—An Idea Whose Time Has Come

PubMed Central

Lee, Philip R.

1990-01-01

These discussions are selected from the weekly staff conferences in the Department of Medicine, University of California, San Francisco. Taken from transcriptions, they are prepared by Homer A. Boushey, MD, Professor of Medicine, and Nathan M. Bass, MD, PhD, Associate Professor of Medicine, under the direction of Lloyd H. Smith, Jr, MD, Professor of Medicine and Associate Dean in the School of Medicine. Requests for reprints should be sent to the Department of Medicine, University of California, San Francisco, School of Medicine, San Francisco, CA 94143. PMID:2185598

The Use of Thermal Spraying to Enhance the Bonding Characteristics of a Urethane Coated Propeller

DTIC Science & Technology

1999-05-03

NAME(S) AND ADDRESS( ES ) 8. PERFORMING ORGANIZATION REPORT NUMBER U.S. Naval Academy USNA Trident Scholar project report Annapolis, MD no. 265 (1999...9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS( ES ) 10. SPONSORING/MONITORING AGENCY REPORT NUMBER 11. SUPPLEMENTARY NOTES Accepted by the U.S...TEST: A 90-degree Peel Test was used to examine the bond strength of the specimens. A SATEC tensile test machine was used with a 2000 lb. load cell

Humanized TLR4/MD-2 mice reveal LPS recognition differentially impacts susceptibility to Yersinia pestis and Salmonella enterica.

PubMed

Hajjar, Adeline M; Ernst, Robert K; Fortuno, Edgardo S; Brasfield, Alicia S; Yam, Cathy S; Newlon, Lindsay A; Kollmann, Tobias R; Miller, Samuel I; Wilson, Christopher B

2012-01-01

Although lipopolysaccharide (LPS) stimulation through the Toll-like receptor (TLR)-4/MD-2 receptor complex activates host defense against Gram-negative bacterial pathogens, how species-specific differences in LPS recognition impact host defense remains undefined. Herein, we establish how temperature dependent shifts in the lipid A of Yersinia pestis LPS that differentially impact recognition by mouse versus human TLR4/MD-2 dictate infection susceptibility. When grown at 37°C, Y. pestis LPS is hypo-acylated and less stimulatory to human compared with murine TLR4/MD-2. By contrast, when grown at reduced temperatures, Y. pestis LPS is more acylated, and stimulates cells equally via human and mouse TLR4/MD-2. To investigate how these temperature dependent shifts in LPS impact infection susceptibility, transgenic mice expressing human rather than mouse TLR4/MD-2 were generated. We found the increased susceptibility to Y. pestis for "humanized" TLR4/MD-2 mice directly paralleled blunted inflammatory cytokine production in response to stimulation with purified LPS. By contrast, for other Gram-negative pathogens with highly acylated lipid A including Salmonella enterica or Escherichia coli, infection susceptibility and the response after stimulation with LPS were indistinguishable between mice expressing human or mouse TLR4/MD-2. Thus, Y. pestis exploits temperature-dependent shifts in LPS acylation to selectively evade recognition by human TLR4/MD-2 uncovered with "humanized" TLR4/MD-2 transgenic mice.

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

DNA Methylation Analysis of the Angiotensin Converting Enzyme (ACE) Gene in Major Depression

PubMed Central

Zill, Peter; Baghai, Thomas C.; Schüle, Cornelius; Born, Christoph; Früstück, Clemens; Büttner, Andreas; Eisenmenger, Wolfgang; Varallo-Bedarida, Gabriella; Rupprecht, Rainer; Möller, Hans-Jürgen; Bondy, Brigitta

2012-01-01

Background The angiotensin converting enzyme (ACE) has been repeatedly discussed as susceptibility factor for major depression (MD) and the bi-directional relation between MD and cardiovascular disorders (CVD). In this context, functional polymorphisms of the ACE gene have been linked to depression, to antidepressant treatment response, to ACE serum concentrations, as well as to hypertension, myocardial infarction and CVD risk markers. The mostly investigated ACE Ins/Del polymorphism accounts for ∼40%–50% of the ACE serum concentration variance, the remaining half is probably determined by other genetic, environmental or epigenetic factors, but these are poorly understood. Materials and Methods The main aim of the present study was the analysis of the DNA methylation pattern in the regulatory region of the ACE gene in peripheral leukocytes of 81 MD patients and 81 healthy controls. Results We detected intensive DNA methylation within a recently described, functional important region of the ACE gene promoter including hypermethylation in depressed patients (p = 0.008) and a significant inverse correlation between the ACE serum concentration and ACE promoter methylation frequency in the total sample (p = 0.02). Furthermore, a significant inverse correlation between the concentrations of the inflammatory CVD risk markers ICAM-1, E-selectin and P-selectin and the degree of ACE promoter methylation in MD patients could be demonstrated (p = 0.01 - 0.04). Conclusion The results of the present study suggest that aberrations in ACE promoter DNA methylation may be an underlying cause of MD and probably a common pathogenic factor for the bi-directional relationship between MD and cardiovascular disorders. PMID:22808171

75 FR 30274 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-11 and MD-11F Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-01

... installed on wire harnesses of the tail tank fuel transfer pumps, and to determine if damaged wires are... a permanent modification of the wire harnesses if metallic transitions are not installed, which... harnesses of the tail tank fuel transfer pumps, and to determine if damaged wires are present; and repair...

75 FR 70150 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-11 and MD-11F Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-17

... installation of hardware. Boeing stated that the original NPRM implies that only wiring changes would be required; installation of brackets and supporting hardware, however, are required in addition to the wiring... tail tank fuel system, a wiring change, and corrective actions if necessary. That NPRM was prompted by...

75 FR 47203 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-11 and MD-11F Airplanes Equipped...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-05

.... This AD requires revising the airplane flight manual to advise the flightcrew to use certain procedures during descent in certain icing conditions. This AD results from reports of several in-flight engine.... These certain icing conditions could cause a multiple engine flameout during flight with the potential...

1492—The Medical Consequences

PubMed Central

Camargo, Carlos A.

1994-01-01

This discussion was selected from the weekly staff conferences in the Department of Medicine, University of California, San Francisco. Taken from a transcription, it has been edited by Nathan M. Bass, MD, PhD, Associate Professor of Medicine, under the direction of Lloyd H. Smith Jr, MD, Professor of Medicine and Associate Dean in the School of Medicine. Images PMID:7519808

76 FR 41662 - Airworthiness Directives; MD Helicopters, Inc. Model MD900 Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-15

... different compliance time; adds an eddy current inspection; retains the requirement to replace a cracked... and recurring 300-hour visual and eddy current inspections of the lower hub for a crack and, if there... AD requires a visual inspection, and if necessary, an eddy current inspection of the lower hub for a...

Binding Pathway of Opiates to μ-Opioid Receptors Revealed by Machine Learning

NASA Astrophysics Data System (ADS)

Barati Farimani, Amir; Feinberg, Evan; Pande, Vijay

2018-02-01

Many important analgesics relieve pain by binding to the $\\mu$-Opioid Receptor ($\\mu$OR), which makes the $\\mu$OR among the most clinically relevant proteins of the G Protein Coupled Receptor (GPCR) family. Despite previous studies on the activation pathways of the GPCRs, the mechanism of opiate binding and the selectivity of $\\mu$OR are largely unknown. We performed extensive molecular dynamics (MD) simulation and analysis to find the selective allosteric binding sites of the $\\mu$OR and the path opiates take to bind to the orthosteric site. In this study, we predicted that the allosteric site is responsible for the attraction and selection of opiates. Using Markov state models and machine learning, we traced the pathway of opiates in binding to the orthosteric site, the main binding pocket. Our results have important implications in designing novel analgesics.

Polycaprolactone/maltodextrin nanocarrier for intracellular drug delivery: formulation, uptake mechanism, internalization kinetics, and subcellular localization.

PubMed

Korang-Yeboah, Maxwell; Gorantla, Yamini; Paulos, Simon A; Sharma, Pankaj; Chaudhary, Jaideep; Palaniappan, Ravi

2015-01-01

Prostate cancer (PCa) disease progression is associated with significant changes in intracellular and extracellular proteins, intracellular signaling mechanism, and cancer cell phenotype. These changes may have direct impact on the cellular interactions with nanocarriers; hence, there is the need for a much-detailed understanding, as nanocarrier cellular internalization and intracellular sorting mechanism correlate directly with bioavailability and clinical efficacy. In this study, we report the differences in the rate and mechanism of cellular internalization of a biocompatible polycaprolactone (PCL)/maltodextrin (MD) nanocarrier system for intracellular drug delivery in LNCaP, PC3, and DU145 PCa cell lines. PCL/MD nanocarriers were designed and characterized. PCL/MD nanocarriers significantly increased the intracellular concentration of coumarin-6 and fluorescein isothiocyanate-labeled bovine serum albumin, a model hydrophobic and large molecule, respectively. Fluorescence microscopy and flow cytometry analysis revealed rapid internalization of the nanocarrier. The extent of nanocarrier cellular internalization correlated directly with cell line aggressiveness. PCL/MD internalization was highest in PC3 followed by DU145 and LNCaP, respectively. Uptake in all PCa cell lines was metabolically dependent. Extraction of endogenous cholesterol by methyl-β-cyclodextrin reduced uptake by 75%±4.53% in PC3, 64%±6.01% in LNCaP, and 50%±4.50% in DU145, indicating the involvement of endogenous cholesterol in cellular internalization. Internalization of the nanocarrier in LNCaP was mediated mainly by macropinocytosis and clathrin-independent pathways, while internalization in PC3 and DU145 involved clathrin-mediated endocytosis, clathrin-independent pathways, and macropinocytosis. Fluorescence microscopy showed a very diffused and non-compartmentalized subcellular localization of the PCL/MD nanocarriers with possible intranuclear localization and minor colocalization in the lysosomes with time.

Identification of two novel mammographic density loci at 6Q25.1.

PubMed

Brand, Judith S; Li, Jingmei; Humphreys, Keith; Karlsson, Robert; Eriksson, Mikael; Ivansson, Emma; Hall, Per; Czene, Kamila

2015-06-03

Mammographic density (MD) is a strong heritable and intermediate phenotype for breast cancer, but much of its genetic variation remains unexplained. We performed a large-scale genetic association study including 8,419 women of European ancestry to identify MD loci. Participants of three Swedish studies were genotyped on a custom Illumina iSelect genotyping array and percent and absolute mammographic density were ascertained using semiautomated and fully automated methods from film and digital mammograms. Linear regression analysis was used to test for SNP-MD associations, adjusting for age, body mass index, menopausal status and six principal components. Meta-analyses were performed by combining P values taking sample size, study-specific inflation factor and direction of effect into account. Genome-wide significant associations were observed for two previously identified loci: ZNF365 (rs10995194, P = 2.3 × 10(-8) for percent MD and P = 8.7 × 10(-9) for absolute MD) and AREG (rs10034692, P = 6.7 × 10(-9) for absolute MD). In addition, we found evidence of association for two variants at 6q25.1, both of which are known breast cancer susceptibility loci: rs9485370 in the TAB2 gene (P = 4.8 × 10(-9) for percent MD and P = 2.5 × 10(-8) for absolute MD) and rs60705924 in the CCDC170/ESR1 region (P = 2.2 × 10(-8) for absolute MD). Both regions have been implicated in estrogen receptor signaling with TAB2 being a potential regulator of tamoxifen response. We identified two novel MD loci at 6q25.1. These findings underscore the importance of 6q25.1 as a susceptibility region and provide more insight into the mechanisms through which MD influences breast cancer risk.

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.

Design and mechanical behavior of the MD series of bone dowels

NASA Astrophysics Data System (ADS)

Bianchi, John R.

Allograft bone dowels, developed at the University of Florida Tissue Bank, Inc (UFTB) and Regeneration Technologies, Inc (RTI), offer an alternative to the more conventional metallic and other synthetic dowels for spinal fusions. These dowels are machined from the long bone of human donor tissue. They are an advance over current implants because they possess the precise dimensional characteristics that are typical of metallic or other synthetic implants, are composed of mostly cortical bone, do not cause additional donor site morbidity associated with autografts, yet they retain the advantageous osteogenic characteristics of allografts and autografts. Allograft and autograft tissues have a well-established history in spinal fusions. However, postoperative failures are commonly reported. These failures are due to the variations in geometric, material, and mechanical properties of the implants. In addition, little research effort has been placed on insuring that these types of implants have at least a minimum level of load bearing capacity. The results of this research developed a novel method, based on statistical procedures and fracture mechanisms, that defines the strength of the MD-series of bone dowels and uses this technique to establish a nondestructive mechanical quality control procedure. In addition, the influence of donor characteristics such as age, and sex on the strength of the dowels was established. The role of different tissue banking processing steps on the strength of machined tissue was identified, as well as differences in strength among different dowel designs determined.

75 FR 12464 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-11 and MD-11F Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-16

... would require a one-time inspection to detect damage of the wire assemblies of the tail tank fuel system, a wiring change, and corrective actions if necessary. This proposed AD results from fuel system... existing maintenance practices for fuel tank systems. As a result of those findings, we issued a regulation...

77 FR 42459 - Airworthiness Directives; MD Helicopters, Inc. (MDHI) Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-19

... the retirement life of certain T-T straps, marking each T-T strap with the expiration date, creating a... strap with an expiration date; creating a component record card for each affected T-T strap; replacing T...-101, P/N 900R3442009-103, or P/N 900R6442009-103 (installed on MDHI Model MD900 helicopters); Creating...

Colorectal Cancer—A New Look at an Old Problem

PubMed Central

Toribara, Neil W.

1994-01-01

This discussion was selected from the weekly staff conferences in the Department of Medicine, University of California, San Francisco. Taken from a transcription, it has been edited by Nathan M. Bass, MD, PhD, Associate Professor of Medicine, under the direction of Lloyd H. Smith Jr. MD, Professor of Medicine and Associate Dean in the School of Medicine. Images PMID:7810127

76 FR 69123 - Airworthiness Directives; MD Helicopters, Inc. Model MD900 Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-08

... 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... each affected tube adapter with a newly-designed tube adapter, which provides terminating action for...

Cross-scale MD simulations of dynamic strength of tantalum

NASA Astrophysics Data System (ADS)

Bulatov, Vasily

2017-06-01

Dislocations are ubiquitous in metals where their motion presents the dominant and often the only mode of plastic response to straining. Over the last 25 years computational prediction of plastic response in metals has relied on Discrete Dislocation Dynamics (DDD) as the most fundamental method to account for collective dynamics of moving dislocations. Here we present first direct atomistic MD simulations of dislocation-mediated plasticity that are sufficiently large and long to compute plasticity response of single crystal tantalum while tracing the underlying dynamics of dislocations in all atomistic details. Where feasible, direct MD simulations sidestep DDD altogether thus reducing uncertainties of strength predictions to those of the interatomic potential. In the specific context of shock-induced material dynamics, the same MD models predict when, under what conditions and how dislocations interact and compete with other fundamental mechanisms of dynamic response, e.g. twinning, phase-transformations, fracture. In collaboration with: Luis Zepeda-Ruiz, Lawrence Livermore National Laboratory; Alexander Stukowski, Technische Universitat Darmstadt; Tomas Oppelstrup, Lawrence Livermore National Laboratory. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Direct Numerical Simulations of Concentration and Temperature Polarization in Direct Contact Membrane Distillation

NASA Astrophysics Data System (ADS)

Lou, Jincheng; Tilton, Nils

2017-11-01

Membrane distillation (MD) is a method of desalination with boundary layers that are challenging to simulate. MD is a thermal process in which warm feed and cool distilled water flow on opposite sides of a hydrophobic membrane. The temperature difference causes water to evaporate from the feed, travel through the membrane, and condense in the distillate. Two challenges to MD are temperature and concentration polarization. Temperature polarization represents a reduction in the transmembrane temperature difference due to heat transfer through the membrane. Concentration polarization describes the accumulation of solutes near the membrane. These phenomena reduce filtration and lead to membrane fouling. They are difficult to simulate due to the coupling between the velocity, temperature, and concentration fields on the membrane. Unsteady regimes are particularly challenging because noise at the outlets can pollute the near-membrane flow fields. We present the development of a finite-volume method for the simulation of fluid flow, heat, and mass transport in MD systems. Using the method, we perform a parametric study of the polarization boundary layers, and show that the concentration boundary layer shows self-similar behavior that satisfies power laws for the downstream growth. Funded by the U.S. Bureau of Reclamation.

Depth and lateral deviations in guided implant surgery: an RCT comparing guided surgery with mental navigation or the use of a pilot-drill template.

PubMed

Vercruyssen, M; Coucke, W; Naert, I; Jacobs, R; Teughels, W; Quirynen, M

2015-11-01

To assess the accuracy of guided surgery compared with mental navigation or the use of a pilot-drill template in fully edentulous patients. Sixty consecutive patients (72 jaws), requiring four to six implants (maxilla or mandible), were randomly assigned to one of the following treatment modalities: Materialise Universal(®) mucosa, Materialise Universal(®) bone, Facilitate(™) mucosa, Facilitate(™) bone, mental navigation, or a pilot-drill template. Accuracy was assessed by matching the planning CT with a postoperative CBCT. Deviations were registered in a vertical (depth) and horizontal (lateral) plane. The latter further subdivided into BL (bucco-lingual) and MD (mesio-distal) deviations. The overall mean vertical deviation for the guided surgery groups was 0.9 mm ± 0.8 (range: 0.0-3.7) and 0.9 mm ± 0.6 (range: 0.0-2.9) in a horizontal direction. For the non-guided groups, this was 1.7 mm ± 1.3 (range: 0.0-6.4) and 2.1 mm ± 1.4 (range 0.0-8.5), respectively (P < 0.05). The overall mean deviation for the guided surgery groups in MD direction was 0.6 mm ± 0.5 (range: 0.0-2.5) and 0.5 mm ± 0.5 (range: 0.0-2.9) in BL direction. For the non-guided groups, this was 1.8 mm ± 1.4 (range: 0.0-8.3) and 0.7 mm ± 0.6 (range 0.0-2.9), respectively. The deviation in MD direction was significantly higher in the non-guided groups (P = 0.0002). The most important inaccuracy with guided surgery is in vertical direction (depth). The inaccuracy in MD or BL direction is clearly less. For non-guided surgery, the inaccuracy is significantly higher. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

MutSα's Multi-Domain Allosteric Response to Three DNA Damage Types Revealed by Machine Learning

NASA Astrophysics Data System (ADS)

Melvin, Ryan L.; Thompson, William G.; Godwin, Ryan C.; Gmeiner, William H.; Salsbury, Freddie R.

2017-03-01

MutSalpha is a key component in the mismatch repair (MMR) pathway. This protein is responsible for initiating the signaling pathways for DNA repair or cell death. Herein we investigate this heterodimer’s post-recognition, post-binding response to three types of DNA damage involving cytotoxic, anti-cancer agents - carboplatin, cisplatin, and FdU. Through a combination of supervised and unsupervised machine learning techniques along with more traditional structural and kinetic analysis applied to all-atom molecular dynamics (MD) calculations, we predict that MutSalpha has a distinct response to each of the three damage types. Via a binary classification tree (a supervised machine learning technique), we identify key hydrogen bond motifs unique to each type of damage and suggest residues for experimental mutation studies. Through a combination of a recently developed clustering (unsupervised learning) algorithm, RMSF calculations, PCA, and correlated motions we predict that each type of damage causes MutS↵to explore a specific region of conformation space. Detailed analysis suggests a short range effect for carboplatin - primarily altering the structures and kinetics of residues within 10 angstroms of the damaged DNA - and distinct longer-range effects for cisplatin and FdU. In our simulations, we also observe that a key phenylalanine residue - known to stack with a mismatched or unmatched bases in MMR - stacks with the base complementary to the damaged base in 88.61% of MD frames containing carboplatinated DNA. Similarly, this Phe71 stacks with the base complementary to damage in 91.73% of frames with cisplatinated DNA. This residue, however, stacks with the damaged base itself in 62.18% of trajectory frames with FdU-substituted DNA and has no stacking interaction at all in 30.72% of these frames. Each drug investigated here induces a unique perturbation in the MutS↵complex, indicating the possibility of a distinct signaling event and specific repair or death pathway (or set of pathways) for a given type of damage.

Direct simulation of high-vorticity gas flows

NASA Technical Reports Server (NTRS)

Bird, G. A.

1987-01-01

The computational limitations associated with the molecular dynamics (MD) method and the direct simulation Monte Carlo (DSMC) method are reviewed in the context of the computation of dilute gas flows with high vorticity. It is concluded that the MD method is generally limited to the dense gas case in which the molecular diameter is one-tenth or more of the mean free path. It is shown that the cell size in DSMC calculations should be small in comparison with the mean free path, and that this may be facilitated by a new subcell procedure for the selection of collision partners.

Detection of longitudinal visual field progression in glaucoma using machine learning.

PubMed

Yousefi, Siamak; Kiwaki, Taichi; Zheng, Yuhui; Suigara, Hiroki; Asaoka, Ryo; Murata, Hiroshi; Lemij, Hans; Yamanishi, Kenji

2018-06-16

Global indices of standard automated perimerty are insensitive to localized losses, while point-wise indices are sensitive but highly variable. Region-wise indices sit in between. This study introduces a machine-learning-based index for glaucoma progression detection that outperforms global, region-wise, and point-wise indices. Development and comparison of a prognostic index. Visual fields from 2085 eyes of 1214 subjects were used to identify glaucoma progression patterns using machine learning. Visual fields from 133 eyes of 71 glaucoma patients were collected 10 times over 10 weeks to provide a no-change, test-retest dataset. The parameters of all methods were identified using visual field sequences in the test-retest dataset to meet fixed 95% specificity. An independent dataset of 270 eyes of 136 glaucoma patients and survival analysis were utilized to compare methods. The time to detect progression in 25% of the eyes in the longitudinal dataset using global mean deviation (MD) was 5.2 years (95% confidence interval, 4.1 - 6.5 years); 4.5 years (4.0 - 5.5) using region-wise, 3.9 years (3.5 - 4.6) using point-wise, and 3.5 years (3.1 - 4.0) using machine learning analysis. The time until 25% of eyes showed subsequently confirmed progression after two additional visits were included were 6.6 years (5.6 - 7.4 years), 5.7 years (4.8 - 6.7), 5.6 years (4.7 - 6.5), and 5.1 years (4.5 - 6.0) for global, region-wise, point-wise, and machine learning analyses, respectively. Machine learning analysis detects progressing eyes earlier than other methods consistently, with or without confirmation visits. In particular, machine learning detects more slowly progressing eyes than other methods. Copyright © 2018 Elsevier Inc. All rights reserved.

Abnormal brain structure as a potential biomarker for venous erectile dysfunction: evidence from multimodal MRI and machine learning.

PubMed

Li, Lingli; Fan, Wenliang; Li, Jun; Li, Quanlin; Wang, Jin; Fan, Yang; Ye, Tianhe; Guo, Jialun; Li, Sen; Zhang, Youpeng; Cheng, Yongbiao; Tang, Yong; Zeng, Hanqing; Yang, Lian; Zhu, Zhaohui

2018-03-29

To investigate the cerebral structural changes related to venous erectile dysfunction (VED) and the relationship of these changes to clinical symptoms and disorder duration and distinguish patients with VED from healthy controls using a machine learning classification. 45 VED patients and 50 healthy controls were included. Voxel-based morphometry (VBM), tract-based spatial statistics (TBSS) and correlation analyses of VED patients and clinical variables were performed. The machine learning classification method was adopted to confirm its effectiveness in distinguishing VED patients from healthy controls. Compared to healthy control subjects, VED patients showed significantly decreased cortical volumes in the left postcentral gyrus and precentral gyrus, while only the right middle temporal gyrus showed a significant increase in cortical volume. Increased axial diffusivity (AD), radial diffusivity (RD) and mean diffusivity (MD) values were observed in widespread brain regions. Certain regions of these alterations related to VED patients showed significant correlations with clinical symptoms and disorder durations. Machine learning analyses discriminated patients from controls with overall accuracy 96.7%, sensitivity 93.3% and specificity 99.0%. Cortical volume and white matter (WM) microstructural changes were observed in VED patients, and showed significant correlations with clinical symptoms and dysfunction durations. Various DTI-derived indices of some brain regions could be regarded as reliable discriminating features between VED patients and healthy control subjects, as shown by machine learning analyses. • Multimodal magnetic resonance imaging helps clinicians to assess patients with VED. • VED patients show cerebral structural alterations related to their clinical symptoms. • Machine learning analyses discriminated VED patients from controls with an excellent performance. • Machine learning classification provided a preliminary demonstration of DTI's clinical use.

Prefrontal cortex and mediodorsal thalamus reduced connectivity is associated with spatial working memory impairment in rats with inflammatory pain.

PubMed

Cardoso-Cruz, Helder; Sousa, Mafalda; Vieira, Joana B; Lima, Deolinda; Galhardo, Vasco

2013-11-01

The medial prefrontal cortex (mPFC) and the mediodorsal thalamus (MD) form interconnected neural circuits that are important for spatial cognition and memory, but it is not known whether the functional connectivity between these areas is affected by the onset of an animal model of inflammatory pain. To address this issue, we implanted 2 multichannel arrays of electrodes in the mPFC and MD of adult rats and recorded local field potential activity during a food-reinforced spatial working memory task. Recordings were performed for 3weeks, before and after the establishment of the pain model. Our results show that inflammatory pain caused an impairment of spatial working memory performance that is associated with changes in the activity of the mPFC-MD circuit; an analysis of partial directed coherence between the areas revealed a global decrease in the connectivity of the circuit. This decrease was observed over a wide frequency range in both the frontothalamic and thalamofrontal directions of the circuit, but was more evident from MD to mPFC. In addition, spectral analysis revealed significant oscillations of power across frequency bands, namely with a strong theta component that oscillated after the onset of the painful condition. Finally, our data revealed that chronic pain induces an increase in theta/gamma phase coherence and a higher level of mPFC-MD coherence, which is partially conserved across frequency bands. The present results demonstrate that functional disturbances in mPFC-MD connectivity are a relevant cause of deficits in pain-related working memory. Copyright © 2013 International Association for the Study of Pain. Published by Elsevier B.V. All rights reserved.

The ONIOM molecular dynamics method for biochemical applications: cytidine deaminase

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

Matsubara, Toshiaki; Dupuis, Michel; Aida, Misako

2007-03-22

Abstract We derived and implemented the ONIOM-molecular dynamics (MD) method for biochemical applications. The implementation allows the characterization of the functions of the real enzymes taking account of their thermal motion. In this method, the direct MD is performed by calculating the ONIOM energy and gradients of the system on the fly. We describe the first application of this ONOM-MD method to cytidine deaminase. The environmental effects on the substrate in the active site are examined. The ONIOM-MD simulations show that the product uridine is strongly perturbed by the thermal motion of the environment and dissociates easily from the activemore » site. TM and MA were supported in part by grants from the Ministry of Education, Culture, Sports, Science and Technology of Japan. MD was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, and by the Office of Biological and Environmental Research of the U.S. Department of Energy DOE. Battelle operates Pacific Northwest National Laboratory for DOE.« less

Reproducible automated breast density measure with no ionizing radiation using fat-water decomposition MRI.

PubMed

Ding, Jie; Stopeck, Alison T; Gao, Yi; Marron, Marilyn T; Wertheim, Betsy C; Altbach, Maria I; Galons, Jean-Philippe; Roe, Denise J; Wang, Fang; Maskarinec, Gertraud; Thomson, Cynthia A; Thompson, Patricia A; Huang, Chuan

2018-04-06

Increased breast density is a significant independent risk factor for breast cancer, and recent studies show that this risk is modifiable. Hence, breast density measures sensitive to small changes are desired. Utilizing fat-water decomposition MRI, we propose an automated, reproducible breast density measurement, which is nonionizing and directly comparable to mammographic density (MD). Retrospective study. The study included two sample sets of breast cancer patients enrolled in a clinical trial, for concordance analysis with MD (40 patients) and reproducibility analysis (10 patients). The majority of MRI scans (59 scans) were performed with a 1.5T GE Signa scanner using radial IDEAL-GRASE sequence, while the remaining (seven scans) were performed with a 3T Siemens Skyra using 3D Cartesian 6-echo GRE sequence with a similar fat-water separation technique. After automated breast segmentation, breast density was calculated using FraGW, a new measure developed to reliably reflect the amount of fibroglandular tissue and total water content in the entire breast. Based on its concordance with MD, FraGW was calibrated to MR-based breast density (MRD) to be comparable to MD. A previous breast density measurement, Fra80-the ratio of breast voxels with <80% fat fraction-was also calculated for comparison with FraGW. Pearson correlation was performed between MD (reference standard) and FraGW (and Fra80). Test-retest reproducibility of MRD was evaluated using the difference between test-retest measures (Δ 1-2 ) and intraclass correlation coefficient (ICC). Both FraGW and Fra80 were strongly correlated with MD (Pearson ρ: 0.96 vs. 0.90, both P < 0.0001). MRD converted from FraGW showed higher test-retest reproducibility (Δ 1-2 variation: 1.1% ± 1.2%; ICC: 0.99) compared to MD itself (literature intrareader ICC ≤0.96) and Fra80. The proposed MRD is directly comparable with MD and highly reproducible, which enables the early detection of small breast density changes and treatment response. 3 Technical Efficacy: Stage 1 J. Magn. Reson. Imaging 2018. © 2018 International Society for Magnetic Resonance in Medicine.

MD-2 is required for disulfide HMGB1–dependent TLR4 signaling

PubMed Central

Wang, Haichao; Ju, Zhongliang; Ragab, Ahmed A.; Lundbäck, Peter; Long, Wei; Valdes-Ferrer, Sergio I.; He, Mingzhu; Pribis, John P.; Li, Jianhua; Lu, Ben; Gero, Domokos; Szabo, Csaba; Antoine, Daniel J.; Harris, Helena E.; Golenbock, Doug T.; Meng, Jianmin; Roth, Jesse; Chavan, Sangeeta S.; Andersson, Ulf; Billiar, Timothy R.; Al-Abed, Yousef

2015-01-01

Innate immune receptors for pathogen- and damage-associated molecular patterns (PAMPs and DAMPs) orchestrate inflammatory responses to infection and injury. Secreted by activated immune cells or passively released by damaged cells, HMGB1 is subjected to redox modification that distinctly influences its extracellular functions. Previously, it was unknown how the TLR4 signalosome distinguished between HMGB1 isoforms. Here we demonstrate that the extracellular TLR4 adaptor, myeloid differentiation factor 2 (MD-2), binds specifically to the cytokine-inducing disulfide isoform of HMGB1, to the exclusion of other isoforms. Using MD-2–deficient mice, as well as MD-2 silencing in macrophages, we show a requirement for HMGB1-dependent TLR4 signaling. By screening HMGB1 peptide libraries, we identified a tetramer (FSSE, designated P5779) as a specific MD-2 antagonist preventing MD-2–HMGB1 interaction and TLR4 signaling. P5779 does not interfere with lipopolysaccharide-induced cytokine/chemokine production, thus preserving PAMP-mediated TLR4–MD-2 responses. Furthermore, P5779 can protect mice against hepatic ischemia/reperfusion injury, chemical toxicity, and sepsis. These findings reveal a novel mechanism by which innate systems selectively recognize specific HMGB1 isoforms. The results may direct toward strategies aimed at attenuating DAMP-mediated inflammation while preserving antimicrobial immune responsiveness. PMID:25559892

JGromacs: a Java package for analyzing protein simulations.

PubMed

Münz, Márton; Biggin, Philip C

2012-01-23

In this paper, we introduce JGromacs, a Java API (Application Programming Interface) that facilitates the development of cross-platform data analysis applications for Molecular Dynamics (MD) simulations. The API supports parsing and writing file formats applied by GROMACS (GROningen MAchine for Chemical Simulations), one of the most widely used MD simulation packages. JGromacs builds on the strengths of object-oriented programming in Java by providing a multilevel object-oriented representation of simulation data to integrate and interconvert sequence, structure, and dynamics information. The easy-to-learn, easy-to-use, and easy-to-extend framework is intended to simplify and accelerate the implementation and development of complex data analysis algorithms. Furthermore, a basic analysis toolkit is included in the package. The programmer is also provided with simple tools (e.g., XML-based configuration) to create applications with a user interface resembling the command-line interface of GROMACS applications. JGromacs and detailed documentation is freely available from http://sbcb.bioch.ox.ac.uk/jgromacs under a GPLv3 license .

JGromacs: A Java Package for Analyzing Protein Simulations

PubMed Central

2011-01-01

In this paper, we introduce JGromacs, a Java API (Application Programming Interface) that facilitates the development of cross-platform data analysis applications for Molecular Dynamics (MD) simulations. The API supports parsing and writing file formats applied by GROMACS (GROningen MAchine for Chemical Simulations), one of the most widely used MD simulation packages. JGromacs builds on the strengths of object-oriented programming in Java by providing a multilevel object-oriented representation of simulation data to integrate and interconvert sequence, structure, and dynamics information. The easy-to-learn, easy-to-use, and easy-to-extend framework is intended to simplify and accelerate the implementation and development of complex data analysis algorithms. Furthermore, a basic analysis toolkit is included in the package. The programmer is also provided with simple tools (e.g., XML-based configuration) to create applications with a user interface resembling the command-line interface of GROMACS applications. Availability: JGromacs and detailed documentation is freely available from http://sbcb.bioch.ox.ac.uk/jgromacs under a GPLv3 license. PMID:22191855

Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes.

PubMed

Catte, Andrea; White, Gaye F; Wilson, Mark R; Oganesyan, Vasily S

2018-06-02

Of the many biophysical techniques now being brought to bear on studies of membranes, electron paramagnetic resonance (EPR) of nitroxide spin probes was the first to provide information about both mobility and ordering in lipid membranes. Here, we report the first prediction of variable temperature EPR spectra of model lipid bilayers in the presence and absence of cholesterol from the results of large scale fully atomistic molecular dynamics (MD) simulations. Three types of structurally different spin probes were employed in order to study different parts of the bilayer. Our results demonstrate very good agreement with experiment and thus confirm the accuracy of the latest lipid force fields. The atomic resolution of the simulations allows the interpretation of the molecular motions and interactions in terms of their impact on the sensitive EPR line shapes. Direct versus indirect effects of cholesterol on the dynamics of spin probes are analysed. Given the complexity of structural organisation in lipid bilayers, the advantage of using a combined MD-EPR simulation approach is two-fold. Firstly, prediction of EPR line shapes directly from MD trajectories of actual phospholipid structures allows unambiguous interpretation of EPR spectra of biological membranes in terms of complex motions. Secondly, such an approach provides an ultimate test bed for the up-to-date MD simulation models employed in the studies of biological membranes, an area that currently attracts great attention. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Tests of causal links between alcohol abuse or dependence and major depression.

PubMed

Fergusson, David M; Boden, Joseph M; Horwood, L John

2009-03-01

There has been a great deal of research on the comorbidity between alcohol abuse or dependence (AAD) and major depression (MD). However, it is unclear whether AAD increases the risk of MD or vice versa. To examine the associations between AAD and MD using fixed-effects modeling to control for confounding and using structural equation models to ascertain the direction of causality. Data were gathered during the course of the Christchurch Health and Development Study, a 25-year longitudinal study of a birth cohort of children from New Zealand (635 boys, 630 girls). General community sample. The analysis was based on a sample of 1055 participants with available data on AAD and MD at ages 17 to 18, 20 to 21, and 24 to 25 years. Symptom criteria for AAD and MD from the DSM-IV at ages 17 to 18, 20 to 21, and 24 to 25 years as well as measures of life stress, cannabis use, other illicit drug use, affiliation with deviant peers, unemployment, partner substance use, and partner criminality at ages 17 to 18, 20 to 21, and 24 to 25 years. There were significant (P < .001) pooled associations between AAD and MD. Controlling for confounding factors using conditional fixed-effects models and time-dynamic covariate factors reduced the magnitude of these associations, but they remained statistically significant. Structural equation modeling suggested that the best-fitting causal model was one in which AAD led to increased risk of MD. The findings suggest that the associations between AAD and MD were best explained by a causal model in which problems with alcohol led to increased risk of MD as opposed to a self-medication model in which MD led to increased risk of AAD.

The human quest in space; Proceedings of the Twenty-fourth Goddard Memorial Symposium, Greenbelt, MD, Mar. 20, 21, 1986

NASA Technical Reports Server (NTRS)

Burdett, Gerald L. (Editor); Soffen, Gerald A. (Editor)

1987-01-01

Papers are presented on the Space Station, materials processing in space, the status of space remote sensing, the evolution of space infrastructure, and the NASA Teacher Program. Topics discussed include visionary technologies, the effect of intelligent machines on space operations, future information technology, and the role of nuclear power in future space missions. Consideration is given to the role of humans in space exploration; medical problems associated with long-duration space flights; lunar and Martian settlements, and Biosphere II (the closed ecology project).

75 FR 69862 - Airworthiness Directives; MD Helicopters, Inc. Model MD900 Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-16

... Transportation, Docket Operations, M-30, West Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE... Building Ground Floor, Room W12-140, 1200 New Jersey Avenue, SE., Washington, DC 20590, between 9 a.m. and... (telephone (800) 647-5527) is located in Room W12-140 on the ground floor of the West Building at the street...

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...

Developing the MD Explorer

NASA Astrophysics Data System (ADS)

Howie, Philip V.

1993-04-01

The MD Explorer is an eight-seat twin-turbine engine helicopter which is being developed using integrated product definition (IPD) team methodology. New techniques include NOTAR antitorque system for directional control, a composite fuselage, an all-composite bearingless main rotor, and digital cockpit displays. Three-dimensional CAD models are the basis of the entire Explorer design. Solid models provide vendor with design clarification, removing much of the normal drawing interpretation errors.

Omniphobic Membrane for Robust Membrane Distillation

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

Lin, SH; Nejati, S; Boo, C

2014-11-01

In this work, we fabricate an omniphobic microporous membrane for membrane distillation (MD) by modifying a hydrophilic glass fiber membrane with silica nanoparticles followed by surface fluorination and polymer coating. The modified glass fiber membrane exhibits an anti-wetting property not only against water but also against low surface tension organic solvents that easily wet a hydrophobic polytetrafluoroethylene (PTFE) membrane that is commonly used in MD applications. By comparing the performance of the PTFE and omniphobic membranes in direct contact MD experiments in the presence of a surfactant (sodium dodecyl sulfate, SDS), we show that SDS wets the hydrophobic PTFE membranemore » but not the omniphobic membrane. Our results suggest that omniphobic membranes are critical for MD applications with feed waters containing surface active species, such as oil and gas produced water, to prevent membrane pore wetting.« less

ForConX: A forcefield conversion tool based on XML.

PubMed

Lesch, Volker; Diddens, Diddo; Bernardes, Carlos E S; Golub, Benjamin; Dequidt, Alain; Zeindlhofer, Veronika; Sega, Marcello; Schröder, Christian

2017-04-05

The force field conversion from one MD program to another one is exhausting and error-prone. Although single conversion tools from one MD program to another exist not every combination and both directions of conversion are available for the favorite MD programs Amber, Charmm, Dl-Poly, Gromacs, and Lammps. We present here a general tool for the force field conversion on the basis of an XML document. The force field is converted to and from this XML structure facilitating the implementation of new MD programs for the conversion. Furthermore, the XML structure is human readable and can be manipulated before continuing the conversion. We report, as testcases, the conversions of topologies for acetonitrile, dimethylformamide, and 1-ethyl-3-methylimidazolium trifluoromethanesulfonate comprising also Urey-Bradley and Ryckaert-Bellemans potentials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

David Kasner, MD, and the Road to Pars Plana Vitrectomy

PubMed Central

Blodi, Christopher F.

2016-01-01

David Kasner, MD (1927–2001), used his extensive dissections of eye bank eyes and experiences in teaching cataract surgery to resident physicians to realize that excision of vitreous when present in the anterior chamber of eyes undergoing cataract surgery was preferable to prior intraoperative procedures. Noting that eyes tolerated his maneuvers, he then performed planned subtotal open-sky vitrectomies; first on a traumatized eye in 1961, then on two eyes of patients with amyloidosis (1966–1967). The success of these operations was noted by others, most particularly Robert Machemer, MD. Kasner’s work directly led to further surgical developments, including closed pars plana vitrectomy. PMID:27660504

Balloon-assisted enteroscopy for suspected Meckel’s diverticulum and indefinite diagnostic imaging workup

PubMed Central

Gomes, Guilherme Francisco; Bonin, Eduardo Aimore; Noda, Rafael William; Cavazzola, Leandro Totti; Bartholomei, Thiago Ferreira

2016-01-01

Meckel’s diverticulum (MD) is estimated to affect 1%-2% of the general population, and it represents a clinically silent finding of a congenital anomaly in up to 85% of the cases. In adults, MD may cause symptoms, such as overt occult lower gastrointestinal bleeding. The diagnostic imaging workup includes computed tomography scan, magnetic resonance imaging enterography, technetium 99m scintigraphy (99mTc) using either labeled red blood cells or pertechnetate (known as the Meckel’s scan) and angiography. The preoperative detection rate of MD in adults is low, and many patients ultimately undergo exploratory laparoscopy. More recently, however, endoscopic identification of MD has been possible with the use of balloon-assisted enteroscopy via direct luminal access, which also provides visualization of the diverticular ostium. The aim of this study was to review the diagnosis by double-balloon enteroscopy of 4 adults with symptomatic MD but who had negative diagnostic imaging workups. These cases indicate that balloon-assisted enteroscopy is a valuable diagnostic method and should be considered in adult patients who have suspected MD and indefinite findings on diagnostic imaging workup, including negative Meckel’s scan. PMID:27803776

An anaerobic membrane bioreactor - membrane distillation hybrid system for energy recovery and water reuse: Removal performance of organic carbon, nutrients, and trace organic contaminants.

PubMed

Song, Xiaoye; Luo, Wenhai; McDonald, James; Khan, Stuart J; Hai, Faisal I; Price, William E; Nghiem, Long D

2018-07-01

In this study, a direct contact membrane distillation (MD) unit was integrated with an anaerobic membrane bioreactor (AnMBR) to simultaneously recover energy and produce high quality water for reuse from wastewater. Results show that AnMBR could produce 0.3-0.5L/g COD added biogas with a stable methane content of approximately 65%. By integrating MD with AnMBR, bulk organic matter and phosphate were almost completely removed. The removal of the 26 selected trace organic contaminants by AnMBR was compound specific, but the MD process could complement AnMBR removal, leading to an overall efficiency from 76% to complete removal by the integrated system. The results also show that, due to complete retention, organic matter (such as humic-like and protein-like substances) and inorganic salts accumulated in the MD feed solution and therefore resulted in significant fouling of the MD unit. As a result, the water flux of the MD process decreased continuously. Nevertheless, membrane pore wetting was not observed throughout the operation. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

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

The Influence of Psychological Factors in Meniere's Disease

PubMed Central

Orji, FT

2014-01-01

Many physicians have observed that psychological factors play a significant role in the course of Meniere's disease (MD), with Meniere's patients being subject to anxiety and tension states. A lot of research attentions from a psychological point of view have been directed at MD, with earlier researchers focusing on psychosomatic causes of the illness as well as its somatopsychic result. However, the question whether MD is caused by psychological factors or whether the psychological manifestation in MD is as a result of the illness is still unresolved. The aim of this study is to provide an overview of interaction that exists between physical and emotional factors in the development of MD and its impact on the quality of life of the sufferers. A structured literature search was carried out, with no restrictions to the dates searched. A vicious circle of interaction seems to exist between the somatic organic symptoms of MD and resultant psychological stress. The frightening attacks of vertigo seem likely to produce and increase the level of anxiety thereby worsening the emotional state and the resultant anxiety provokes various symptoms probably through disorders of the autonomic nervous system occasioned by the increased levels of stress-related hormones. PMID:24669323

Speed-Selector Guard For Machine Tool

NASA Technical Reports Server (NTRS)

Shakhshir, Roda J.; Valentine, Richard L.

1992-01-01

Simple guardplate prevents accidental reversal of direction of rotation or sudden change of speed of lathe, milling machine, or other machine tool. Custom-made for specific machine and control settings. Allows control lever to be placed at only one setting. Operator uses handle to slide guard to engage or disengage control lever. Protects personnel from injury and equipment from damage occurring if speed- or direction-control lever inadvertently placed in wrong position.

Irrelevance of the Power Stroke for the Directionality, Stopping Force, and Optimal Efficiency of Chemically Driven Molecular Machines

PubMed Central

Astumian, R. Dean

2015-01-01

A simple model for a chemically driven molecular walker shows that the elastic energy stored by the molecule and released during the conformational change known as the power-stroke (i.e., the free-energy difference between the pre- and post-power-stroke states) is irrelevant for determining the directionality, stopping force, and efficiency of the motor. Further, the apportionment of the dependence on the externally applied force between the forward and reverse rate constants of the power-stroke (or indeed among all rate constants) is irrelevant for determining the directionality, stopping force, and efficiency of the motor. Arguments based on the principle of microscopic reversibility demonstrate that this result is general for all chemically driven molecular machines, and even more broadly that the relative energies of the states of the motor have no role in determining the directionality, stopping force, or optimal efficiency of the machine. Instead, the directionality, stopping force, and optimal efficiency are determined solely by the relative heights of the energy barriers between the states. Molecular recognition—the ability of a molecular machine to discriminate between substrate and product depending on the state of the machine—is far more important for determining the intrinsic directionality and thermodynamics of chemo-mechanical coupling than are the details of the internal mechanical conformational motions of the machine. In contrast to the conclusions for chemical driving, a power-stroke is very important for the directionality and efficiency of light-driven molecular machines and for molecular machines driven by external modulation of thermodynamic parameters. PMID:25606678

Situation Awareness and Levels of Automation: Empirical Assessment of Levels of Automation in the Commercial Cockpit

NASA Technical Reports Server (NTRS)

Kaber, David B.; Schutte, Paul C. (Technical Monitor)

2000-01-01

This report has been prepared to closeout a NASA grant to Mississippi State University (MSU) for research into situation awareness (SA) and automation in the advanced commercial aircraft cockpit. The grant was divided into two obligations including $60,000 for the period from May 11, 2000 to December 25, 2000. The information presented in this report summarizes work completed through this obligation. It also details work to be completed with the balance of the current obligation and unobligated funds amounting to $50,043, which are to be granted to North Carolina State University for completion of the research project from July 31, 2000 to May 10, 2001. This research was to involve investigation of a broad spectrum of degrees of automation of complex systems on human-machine performance and SA. The work was to empirically assess the effect of theoretical levels of automation (LOAs) described in a taxonomy developed by Endsley & Kaber (1999) on naive and experienced subject performance and SA in simulated flight tasks. The study was to be conducted in the context of a realistic simulation of aircraft flight control. The objective of this work was to identify LOAs that effectively integrate humans and machines under normal operating conditions and failure modes. In general, the work was to provide insight into the design of automation in the commercial aircraft cockpit. Both laboratory and field investigations were to be conducted. At this point in time, a high-fidelity flight simulator of the McDonald Douglas (MD) 11 aircraft has been completed. The simulator integrates a reconfigurable flight simulator developed by the Georgia Institute of Technology and stand-alone simulations of MD-11 autoflight systems developed at MSU. Use of the simulator has been integrated into a study plan for the laboratory research and it is expected that the simulator will also be used in the field study with actual commercial pilots. In addition to the flight simulator, an electronic version of the Situation Awareness Global Assessment Technique (SAGAT) has been completed for measuring commercial pilot SA in flight tasks. The SAGAT is to be used in both the lab and field studies. Finally, the lab study has been designed and subjects have been recruited for participation in experiments. This study will investigate the effects of five levels of automation, described in Endsley & Kaber's (1999) taxonomy and applied to the MD-11 autoflight system, on private pilot performance and SA in basic flight tasks by using the MD-11 simulator. The field study remains to be planned and executed.

76 FR 41651 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-15

...We are adopting a new airworthiness directive (AD) for the products listed above. This AD requires a detailed inspection to detect distress and existing repairs to the leading edge structure of the vertical stabilizer at the splice at Station Zfs = 52.267; repetitive inspections for cracking in the front spar cap forward flanges of the vertical stabilizer, and either the aft flanges or side skins; repetitive inspections for loose and missing fasteners; and related investigative and corrective actions if necessary. This AD was prompted by reports of cracked vertical stabilizer skin, a severed front spar cap, elongated fastener holes at the leading edge of the vertical stabilizer, and a cracked front spar web and front spar cap bolt holes in the vertical stabilizer. We are issuing this AD to detect and correct such cracking damage, which could result in the structure being unable to support limit load, and could lead to the loss of the vertical stabilizer.

Watching proteins function with picosecond X-ray crystallography and molecular dynamics simulations.

NASA Astrophysics Data System (ADS)

Anfinrud, Philip

2006-03-01

Time-resolved electron density maps of myoglobin, a ligand-binding heme protein, have been stitched together into movies that unveil with < 2-å spatial resolution and 150-ps time-resolution the correlated protein motions that accompany and/or mediate ligand migration within the hydrophobic interior of a protein. A joint analysis of all-atom molecular dynamics (MD) calculations and picosecond time-resolved X-ray structures provides single-molecule insights into mechanisms of protein function. Ensemble-averaged MD simulations of the L29F mutant of myoglobin following ligand dissociation reproduce the direction, amplitude, and timescales of crystallographically-determined structural changes. This close agreement with experiments at comparable resolution in space and time validates the individual MD trajectories, which identify and structurally characterize a conformational switch that directs dissociated ligands to one of two nearby protein cavities. This unique combination of simulation and experiment unveils functional protein motions and illustrates at an atomic level relationships among protein structure, dynamics, and function. In collaboration with Friedrich Schotte and Gerhard Hummer, NIH.

Using Molecular Dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM

DOE PAGES

Welch, David A.; Mehdi, Beata L.; Hatchell, Hanna J.; ...

2015-03-25

Understanding the fundamental processes taking place at the electrode-electrolyte interface in batteries will play a key role in the development of next generation energy storage technologies. One of the most fundamental aspects of the electrode-electrolyte interface is the electrical double layer (EDL). Given the recent development of high spatial resolution in-situ electrochemical cells for scanning transmission electron microscopy (STEM), there now exists the possibility that we can directly observe the formation and dynamics of the EDL. In this paper we predict electrolyte structure within the EDL using classical models and atomistic Molecular Dynamics (MD) simulations. The MD simulations show thatmore » the classical models fail to accurately reproduce concentration profiles that exist within the electrolyte. It is thus suggested that MD must be used in order to accurately predict STEM images of the electrode-electrolyte interface. Using MD and image simulations together for a high contrast electrolyte (the high atomic number CsCl electrolyte), it is determined that, for a smooth interface, concentration profiles within the EDL should be visible experimentally. When normal experimental parameters such as rough interfaces and low-Z electrolytes (like those used in Li-ion batteries) are considered, observation of the EDL appears to be more difficult.« less

Use of Speech Analyses within a Mobile Application for the Assessment of Cognitive Impairment in Elderly People.

PubMed

Konig, Alexandra; Satt, Aharon; Sorin, Alex; Hoory, Ran; Derreumaux, Alexandre; David, Renaud; Robert, Phillippe H

2018-01-01

Various types of dementia and Mild Cognitive Impairment (MCI) are manifested as irregularities in human speech and language, which have proven to be strong predictors for the disease presence and progress ion. Therefore, automatic speech analytics provided by a mobile application may be a useful tool in providing additional indicators for assessment and detection of early stage dementia and MCI. 165 participants (subjects with subjective cognitive impairment (SCI), MCI patients, Alzheimer's disease (AD) and mixed dementia (MD) patients) were recorded with a mobile application while performing several short vocal cognitive tasks during a regular consultation. These tasks included verbal fluency, picture description, counting down and a free speech task. The voice recordings were processed in two steps: in the first step, vocal markers were extracted using speech signal processing techniques; in the second, the vocal markers were tested to assess their 'power' to distinguish between SCI, MCI, AD and MD. The second step included training automatic classifiers for detecting MCI and AD, based on machine learning methods, and testing the detection accuracy. The fluency and free speech tasks obtain the highest accuracy rates of classifying AD vs. MD vs. MCI vs. SCI. Using the data, we demonstrated classification accuracy as follows: SCI vs. AD = 92% accuracy; SCI vs. MD = 92% accuracy; SCI vs. MCI = 86% accuracy and MCI vs. AD = 86%. Our results indicate the potential value of vocal analytics and the use of a mobile application for accurate automatic differentiation between SCI, MCI and AD. This tool can provide the clinician with meaningful information for assessment and monitoring of people with MCI and AD based on a non-invasive, simple and low-cost method. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

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

Combining functional and structural tests improves the diagnostic accuracy of relevance vector machine classifiers

PubMed Central

Racette, Lyne; Chiou, Christine Y.; Hao, Jiucang; Bowd, Christopher; Goldbaum, Michael H.; Zangwill, Linda M.; Lee, Te-Won; Weinreb, Robert N.; Sample, Pamela A.

2009-01-01

Purpose To investigate whether combining optic disc topography and short-wavelength automated perimetry (SWAP) data improves the diagnostic accuracy of relevance vector machine (RVM) classifiers for detecting glaucomatous eyes compared to using each test alone. Methods One eye of 144 glaucoma patients and 68 healthy controls from the Diagnostic Innovations in Glaucoma Study were included. RVM were trained and tested with cross-validation on optimized (backward elimination) SWAP features (thresholds plus age; pattern deviation (PD); total deviation (TD)) and on Heidelberg Retina Tomograph II (HRT) optic disc topography features, independently and in combination. RVM performance was also compared to two HRT linear discriminant functions (LDF) and to SWAP mean deviation (MD) and pattern standard deviation (PSD). Classifier performance was measured by the area under the receiver operating characteristic curves (AUROCs) generated for each feature set and by the sensitivities at set specificities of 75%, 90% and 96%. Results RVM trained on combined HRT and SWAP thresholds plus age had significantly higher AUROC (0.93) than RVM trained on HRT (0.88) and SWAP (0.76) alone. AUROCs for the SWAP global indices (MD: 0.68; PSD: 0.72) offered no advantage over SWAP thresholds plus age, while the LDF AUROCs were significantly lower than RVM trained on the combined SWAP and HRT feature set and on HRT alone feature set. Conclusions Training RVM on combined optimized HRT and SWAP data improved diagnostic accuracy compared to training on SWAP and HRT parameters alone. Future research may identify other combinations of tests and classifiers that can also improve diagnostic accuracy. PMID:19528827

Behavioral Executive Functions Among Adolescents With Mathematics Difficulties.

PubMed

Holm, Marja E; Aunio, Pirjo; Björn, Piia M; Klenberg, Liisa; Korhonen, Johan; Hannula, Markku S

2017-07-01

This study investigates behavioral executive functions (EFs) in the mathematics classroom context among adolescents with different mathematics performance levels. The EF problems were assessed by teachers using a behavioral rating inventory. Using cutoff scores on a standardized mathematics assessment, groups with mathematics difficulties (MD; n = 124), low mathematics performance (LA; n = 140), and average or higher scores (AC; n = 355) were identified. Results showed that the MD group had more problems with distractibility, directing attention, shifting attention, initiative, execution of action, planning, and evaluation than the LA group, whereas the differences in hyperactivity, impulsivity, and sustaining attention were not significant. Compared to the AC group, the MD group showed more problems with all behavioral EFs except hyperactivity and impulsivity, while the LA group showed more problems only with shifting attention. Male adolescents showed more behavioral EF problems than female adolescents, but this gender difference was negligible within the MD group. The practical implications of the results are discussed.

Ab initio ONIOM-molecular dynamics (MD) study on the deamination reaction by cytidine deaminase.

PubMed

Matsubara, Toshiaki; Dupuis, Michel; Aida, Misako

2007-08-23

We applied the ONIOM-molecular dynamics (MD) method to the hydrolytic deamination of cytidine by cytidine deaminase, which is an essential step of the activation process of the anticancer drug inside the human body. The direct MD simulations were performed for the realistic model of cytidine deaminase by calculating the energy and its gradient by the ab initio ONIOM method on the fly. The ONIOM-MD calculations including the thermal motion show that the neighboring amino acid residue is an important factor of the environmental effects and significantly affects not only the geometry and energy of the substrate trapped in the pocket of the active site but also the elementary step of the catalytic reaction. We successfully simulate the second half of the catalytic cycle, which has been considered to involve the rate-determining step, and reveal that the rate-determining step is the release of the NH3 molecule.

Mediodorsal thalamus is required for discrete phases of goal-directed behavior in macaques.

PubMed

Wicker, Evan; Turchi, Janita; Malkova, Ludise; Forcelli, Patrick Alexander

2018-05-31

Reward contingencies are dynamic: outcomes that were valued at one point may subsequently lose value. Action selection in the face of dynamic reward associations requires several cognitive processes: registering a change in value of the primary reinforcer, adjusting the value of secondary reinforcers to reflect the new value of the primary reinforcer, and guiding action selection to optimal choices. Flexible responding has been evaluated extensively using reinforcer devaluation tasks. Performance on this task relies upon amygdala, Areas 11 and 13 of orbitofrontal cortex (OFC), and mediodorsal thalamus (MD). Differential contributions of amygdala and Areas 11 and 13 of OFC to specific sub-processes have been established, but the role of MD in these sub-processes is unknown. Pharmacological inactivation of the macaque MD during specific phases of this task revealed that MD is required for reward valuation and action selection. This profile is unique, differing from both amygdala and subregions of the OFC.

Wnt4 coordinates directional cell migration and extension of the Müllerian duct essential for ontogenesis of the female reproductive tract

PubMed Central

Prunskaite-Hyyryläinen, Renata; Skovorodkin, Ilya; Xu, Qi; Miinalainen, Ilkka; Shan, Jingdong; Vainio, Seppo J.

2016-01-01

The Müllerian duct (MD) is the anlage of the oviduct, uterus and upper part of the vagina, the main parts of the female reproductive tract. Several wingless-type mouse mammary tumor virus (MMTV) integration site family member (Wnt) genes, including Wnt4, Wnt5a and Wnt7a, are involved in the development of MD and its derivatives, with Wnt4 particularly critical, since the MD fails to develop in its absence. We use, here, Wnt4EGFPCre-based fate mapping to demonstrate that the MD tip cells and the subsequent MD cells are derived from Wnt4+ lineage cells. Moreover, Wnt4 is required for the initiation of MD-forming cell migration. Application of anti-Wnt4 function-blocking antibodies after the initiation of MD elongation indicated that Wnt4 is necessary for the elongation as well, and consistent with this, cell culture wound-healing assays with NIH3T3 cells overexpressing Wnt4 promoted cell migration by comparison with controls. In contrast to the Wnt4 null embryos, some Wnt4monomeric cherry/monomeric cherry (Wnt4mCh/mCh) hypomorphic mice survived to adulthood and formed MD in ∼45% of cases. Nevertheless, the MD of the Wnt4mCh/mCh females had altered cell polarization and basement membrane deposition relative to the controls. Examination of the reproductive tract of the Wnt4mCh/mCh females indicated a poorly coiled oviduct, absence of the endometrial glands and an undifferentiated myometrium, and these mice were prone to develop a hydro-uterus. In conclusion, the results suggest that the Wnt4 gene encodes signals that are important for various aspects of female reproductive tract development. PMID:26721931

Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field

PubMed Central

Yang, Pei-Kun

2013-01-01

To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD) simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes. PMID:23852018

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.

Induction machine bearing faults detection based on a multi-dimensional MUSIC algorithm and maximum likelihood estimation.

PubMed

Elbouchikhi, Elhoussin; Choqueuse, Vincent; Benbouzid, Mohamed

2016-07-01

Condition monitoring of electric drives is of paramount importance since it contributes to enhance the system reliability and availability. Moreover, the knowledge about the fault mode behavior is extremely important in order to improve system protection and fault-tolerant control. Fault detection and diagnosis in squirrel cage induction machines based on motor current signature analysis (MCSA) has been widely investigated. Several high resolution spectral estimation techniques have been developed and used to detect induction machine abnormal operating conditions. This paper focuses on the application of MCSA for the detection of abnormal mechanical conditions that may lead to induction machines failure. In fact, this paper is devoted to the detection of single-point defects in bearings based on parametric spectral estimation. A multi-dimensional MUSIC (MD MUSIC) algorithm has been developed for bearing faults detection based on bearing faults characteristic frequencies. This method has been used to estimate the fundamental frequency and the fault related frequency. Then, an amplitude estimator of the fault characteristic frequencies has been proposed and fault indicator has been derived for fault severity measurement. The proposed bearing faults detection approach is assessed using simulated stator currents data, issued from a coupled electromagnetic circuits approach for air-gap eccentricity emulating bearing faults. Then, experimental data are used for validation purposes. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

Domain-General Brain Regions Do Not Track Linguistic Input as Closely as Language-Selective Regions.

PubMed

Blank, Idan A; Fedorenko, Evelina

2017-10-11

Language comprehension engages a cortical network of left frontal and temporal regions. Activity in this network is language-selective, showing virtually no modulation by nonlinguistic tasks. In addition, language comprehension engages a second network consisting of bilateral frontal, parietal, cingulate, and insular regions. Activity in this "multiple demand" (MD) network scales with comprehension difficulty, but also with cognitive effort across a wide range of nonlinguistic tasks in a domain-general fashion. Given the functional dissociation between the language and MD networks, their respective contributions to comprehension are likely distinct, yet such differences remain elusive. Prior neuroimaging studies have suggested that activity in each network covaries with some linguistic features that, behaviorally, influence on-line processing and comprehension. This sensitivity of the language and MD networks to local input characteristics has often been interpreted, implicitly or explicitly, as evidence that both networks track linguistic input closely, and in a manner consistent across individuals. Here, we used fMRI to directly test this assumption by comparing the BOLD signal time courses in each network across different people ( n = 45, men and women) listening to the same story. Language network activity showed fewer individual differences, indicative of closer input tracking, whereas MD network activity was more idiosyncratic and, moreover, showed lower reliability within an individual across repetitions of a story. These findings constrain cognitive models of language comprehension by suggesting a novel distinction between the processes implemented in the language and MD networks. SIGNIFICANCE STATEMENT Language comprehension recruits both language-specific mechanisms and domain-general mechanisms that are engaged in many cognitive processes. In the human cortex, language-selective mechanisms are implemented in the left-lateralized "core language network", whereas domain-general mechanisms are implemented in the bilateral "multiple demand" (MD) network. Here, we report the first direct comparison of the respective contributions of these networks to naturalistic story comprehension. Using a novel combination of neuroimaging approaches we find that MD regions track stories less closely than language regions. This finding constrains the possible contributions of the MD network to comprehension, contrasts with accounts positing that this network has continuous access to linguistic input, and suggests a new typology of comprehension processes based on their extent of input tracking. Copyright © 2017 the authors 0270-6474/17/3710000-13$15.00/0.

Domain-General Brain Regions Do Not Track Linguistic Input as Closely as Language-Selective Regions

PubMed Central

Fedorenko, Evelina

2017-01-01

Language comprehension engages a cortical network of left frontal and temporal regions. Activity in this network is language-selective, showing virtually no modulation by nonlinguistic tasks. In addition, language comprehension engages a second network consisting of bilateral frontal, parietal, cingulate, and insular regions. Activity in this “multiple demand” (MD) network scales with comprehension difficulty, but also with cognitive effort across a wide range of nonlinguistic tasks in a domain-general fashion. Given the functional dissociation between the language and MD networks, their respective contributions to comprehension are likely distinct, yet such differences remain elusive. Prior neuroimaging studies have suggested that activity in each network covaries with some linguistic features that, behaviorally, influence on-line processing and comprehension. This sensitivity of the language and MD networks to local input characteristics has often been interpreted, implicitly or explicitly, as evidence that both networks track linguistic input closely, and in a manner consistent across individuals. Here, we used fMRI to directly test this assumption by comparing the BOLD signal time courses in each network across different people (n = 45, men and women) listening to the same story. Language network activity showed fewer individual differences, indicative of closer input tracking, whereas MD network activity was more idiosyncratic and, moreover, showed lower reliability within an individual across repetitions of a story. These findings constrain cognitive models of language comprehension by suggesting a novel distinction between the processes implemented in the language and MD networks. SIGNIFICANCE STATEMENT Language comprehension recruits both language-specific mechanisms and domain-general mechanisms that are engaged in many cognitive processes. In the human cortex, language-selective mechanisms are implemented in the left-lateralized “core language network”, whereas domain-general mechanisms are implemented in the bilateral “multiple demand” (MD) network. Here, we report the first direct comparison of the respective contributions of these networks to naturalistic story comprehension. Using a novel combination of neuroimaging approaches we find that MD regions track stories less closely than language regions. This finding constrains the possible contributions of the MD network to comprehension, contrasts with accounts positing that this network has continuous access to linguistic input, and suggests a new typology of comprehension processes based on their extent of input tracking. PMID:28871034

The Fluid Foil: The Seventh Simple Machine

ERIC Educational Resources Information Center

Mitts, Charles R.

2012-01-01

A simple machine does one of two things: create a mechanical advantage (lever) or change the direction of an applied force (pulley). Fluid foils are unique among simple machines because they not only change the direction of an applied force (wheel and axle); they convert fluid energy into mechanical energy (wind and Kaplan turbines) or vice versa,…

75 FR 75872 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-30, DC-9-40, and DC-9-50...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-07

... reviewed Boeing Service Bulletins DC9-28-212 (for Model DC- 9-30, DC-9-40, and DC-9-50 series airplanes... on airplanes changed in accordance with Boeing Service Bulletin DC9-28-212 or MD90-28-010, both dated... accomplishing the modification). Boeing Service Bulletins DC9-28-212 and MD90-28-010, both Revision 1, both...

Membrane Distillation of Meat Industry Effluent with Hydrophilic Polyurethane Coated Polytetrafluoroethylene Membranes

PubMed Central

Mostafa, M. G.; Zhu, Bo; Cran, Marlene; Dow, Noel; Milne, Nicholas; Desai, Dilip

2017-01-01

Meat rendering operations produce stick water waste which is rich in proteins, fats, and minerals. Membrane distillation (MD) may further recover water and valuable solids, but hydrophobic membranes are contaminated by the fats. Here, commercial hydrophobic polytetrafluorethylene (PTFE) membranes with a hydrophilic polyurethane surface layer (PU-PTFE) are used for the first time for direct contact MD (DCMD) on real poultry, fish, and bovine stick waters. Metal membrane microfiltration (MMF) was also used to capture fats prior to MD. Although the standard hydrophobic PTFE membranes failed rapidly, PU-PTFE membranes effectively processed all stick water samples to colourless permeate with sodium rejections >99%. Initial clean solution fluxes 5–6 L/m2/h declined to less than half during short 40% water recovery tests for all stick water samples. Fish stick water uniquely showed reduced fouling and up to 78% water recovery. Lost flux was easily restored by rinsing the membrane with clean water. MMF prior to MD removed 92% of fats, facilitating superior MD performance. Differences in fouling between stick waters were attributed to temperature polarisation from higher melt temperature fats and relative proportions to proteins. Hydrophilic coated MD membranes are applicable to stick water processing but further studies should consider membrane cleaning and longer-term stability. PMID:28961203

Microstructural Changes to the Brain of Mice after Methamphetamine Exposure as Identified with Diffusion Tensor Imaging

PubMed Central

McKenna, Benjamin S.; Brown, Gregory G.; Archibald, Sarah; Scadeng, Miriam; Bussell, Robert; Kesby, James P.; Markou, Athina; Soontornniyomkij, Virawudh; Achim, Cristian; Semenova, Svetlana

2016-01-01

Methamphetamine (METH) is an addictive psychostimulant inducing neurotoxicity. Human magnetic resonance imaging and diffusion tensor imaging (DTI) of METH-dependent participants find various structural abnormities. Animal studies demonstrate immunohistochemical changes in multiple cellular pathways after METH exposure. Here, we characterized the long-term effects of METH on brain microstructure in mice exposed to an escalating METH binge regimen using in vivo DTI, a methodology directly translatable across species. Results revealed four patterns of differential fractional anisotropy (FA) and mean diffusivity (MD) response when comparing METH-exposed (n=14) to saline-treated mice (n=13). Compared to the saline group, METH-exposed mice demonstrated: 1) decreased FA with no change in MD [corpus callosum (posterior forceps), internal capsule (left), thalamus (medial aspects), midbrain], 2) increased MD with no change in FA [posterior isocortical regions, caudate-putamen, hypothalamus, cerebral peduncle, internal capsule (right)], 3) increased FA with decreased MD [frontal isocortex, corpus callosum (genu)], and 4) increased FA with no change or increased MD [hippocampi, amygdala, lateral thalamus]. MD was negatively associated with calbindin-1 in hippocampi and positively with dopamine transporter in caudate-putamen. These findings highlight distributed and differential METH effects within the brain suggesting several distinct mechanisms. Such mechanisms likely change brain tissue differentially dependent upon neural location. PMID:27000304

Genome-wide identification of allele-specific expression (ASE) in response to Marek's disease virus infection using next generation sequencing.

PubMed

Maceachern, Sean; Muir, William M; Crosby, Seth; Cheng, Hans H

2011-06-03

Marek's disease (MD), a T cell lymphoma induced by the highly oncogenic α-herpesvirus Marek's disease virus (MDV), is the main chronic infectious disease concern threatening the poultry industry. Enhancing genetic resistance to MD in commercial poultry is an attractive method to augment MD vaccines, which is currently the control method of choice. In order to optimally implement this control strategy through marker-assisted selection (MAS) and to gain biological information, it is necessary to identify specific genes that influence MD incidence. A genome-wide screen for allele-specific expression (ASE) in response to MDV infection was conducted. The highly inbred ADOL chicken lines 6 (MD resistant) and 7 (MD susceptible) were inter-mated in reciprocal crosses and half of the progeny challenged with MDV. Splenic RNA pools at a single time after infection for each treatment group point were generated, sequenced using a next generation sequencer, then analyzed for allele-specific expression (ASE). To validate and extend the results, Illumina GoldenGate assays for selected cSNPs were developed and used on all RNA samples from all 6 time points following MDV challenge. RNA sequencing resulted in 11-13+ million mappable reads per treatment group, 1.7+ Gb total sequence, and 22,655 high-confidence cSNPs. Analysis of these cSNPs revealed that 5360 cSNPs in 3773 genes exhibited statistically significant allelic imbalance. Of the 1536 GoldenGate assays, 1465 were successfully scored with all but 19 exhibiting evidence for allelic imbalance. ASE is an efficient method to identify potentially all or most of the genes influencing this complex trait. The identified cSNPs can be further evaluated in resource populations to determine their allelic direction and size of effect on genetic resistance to MD as well as being directly implemented in genomic selection programs. The described method, although demonstrated in inbred chicken lines, is applicable to all traits in any diploid species, and should prove to be a simple method to identify the majority of genes controlling any complex trait.

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.

Sulforaphane inhibits the engagement of LPS with TLR4/MD2 complex by preferential binding to Cys133 in MD2.

PubMed

Koo, Jung Eun; Park, Zee-Yong; Kim, Nam Doo; Lee, Joo Young

2013-05-10

Toll-like receptors (TLRs) are key pattern-recognition receptors that recognize invading pathogens and non-microbial endogenous molecules to induce innate and adaptive immune responses. Since activation of TLRs is deeply implicated in the pathological progress of autoimmune diseases, sepsis, metabolic diseases, and cancer, modulation of TLR activity is considered one of the most important therapeutic approaches. Lipopolysaccharide (LPS), an endotoxin of gram-negative bacteria, is a well-known agonist for TLR4 triggering inflammation and septic shock. LPS interacts with TLR4 through binding to a hydrophobic pocket in myeloid differentiation 2 (MD2), a co-receptor of TLR4. In this study, we showed that sulforaphane (SFN) interfered with the binding of LPS to MD2 as determined by in vitro binding assay and co-immunoprecipitation of MD2 and LPS in a cell system. The inhibitory effect of SFN on the interaction of LPS and MD2 was reversed by thiol supplementation with N-acetyl-L-cysteine or dithiothreitol showing that the inhibitory effect of SFN is dependent on its thiol-modifying activity. Indeed, micro LC-MS/MS analysis showed that SFN preferentially formed adducts with Cys133 in the hydrophobic pocket of MD2, but not with Cys95 and Cys105. Molecular modeling showed that SFN bound to Cys133 blocks the engagement of LPS and lipid IVa to hydrophobic pocket of MD2. Our results demonstrate that SFN interrupts LPS engagement to TLR4/MD2 complex by direct binding to Cys133 in MD2. Our data suggest a novel mechanism for the anti-inflammatory activity of SFN, and provide a novel target for the regulation of TLR4-mediated inflammatory and immune responses by phytochemicals. Copyright © 2013 Elsevier Inc. All rights reserved.

Molecular cloning and functional analysis of a UV-B photoreceptor gene, MdUVR8 (UV Resistance Locus 8), from apple.

PubMed

Zhao, Cheng; Mao, Ke; You, Chun-Xiang; Zhao, Xian-Yan; Wang, Shu-Hui; Li, Yuan-Yuan; Hao, Yu-Jin

2016-06-01

UVR8 (UV Resistance Locus 8) is an ultraviolet-B (UV-B; 280-315nm) light receptor that is involved in regulating many aspects of plant growth and development. UV-B irradiation can increase the development of flower and fruit coloration in many fruit trees, such as grape, pear and apple. Previous investigations of the structure and functions of UVR8 in plants have largely focused on Arabidopsis. Here, we isolated the UVR8 gene from apple (Malus domestica) and analyzed its function in transgenic Arabidopsis. Genomic and protein sequence analysis showed that MdUVR8 shares high similarity with the AtUVR8 protein from Arabidopsis, including the conserved seven-bladed β-propeller, the C27 region, the 3 "GWRHT" motifs and crucial amino-acid residues (14 Trps, 2 Args). A point mutation prediction and three-dimensional structural analysis of MdUVR8 indicated that it has a similar structure to AtUVR8 and that the crucial residues are also important in MdUVR8. In terms of transcript levels, MdUVR8 expression was up-regulated by UV-B light, which suggests that its expression follows a 24-h circadian rhythm. Using heterologous expression of MdUVR8 in both uvr8-1 mutant and wild-type (WT) Arabidopsis, we found that MdUVR8 regulates hypocotyl elongation and gene expression under UV-B light. These data provide functional evidence for a role of MdUVR8 in controlling photomorphogenesis under UV-B light and indicate that the function of UVR8 is conserved between Arabidopsis and apple. Furthermore, we examined the interaction between MdUVR8 and MdCOP1 (constitutive photomorphogenic1) using a yeast two-hybrid assay and a co-immunoprecipitation assay. This interaction provides a direction for investigating the regulatory mechanisms of the UV-B-light pathway in apple. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

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.

The Knife Machine. Module 15.

ERIC Educational Resources Information Center

South Carolina State Dept. of Education, Columbia. Office of Vocational Education.

This module on the knife machine, one in a series dealing with industrial sewing machines, their attachments, and operation, covers one topic: performing special operations on the knife machine (a single needle or multi-needle machine which sews and cuts at the same time). These components are provided: an introduction, directions, an objective,…

Man/Machine Interaction Dynamics And Performance (MMIDAP) capability

NASA Technical Reports Server (NTRS)

Frisch, Harold P.

1991-01-01

The creation of an ability to study interaction dynamics between a machine and its human operator can be approached from a myriad of directions. The Man/Machine Interaction Dynamics and Performance (MMIDAP) project seeks to create an ability to study the consequences of machine design alternatives relative to the performance of both machine and operator. The class of machines to which this study is directed includes those that require the intelligent physical exertions of a human operator. While Goddard's Flight Telerobotic's program was expected to be a major user, basic engineering design and biomedical applications reach far beyond telerobotics. Ongoing efforts are outlined of the GSFC and its University and small business collaborators to integrate both human performance and musculoskeletal data bases with analysis capabilities necessary to enable the study of dynamic actions, reactions, and performance of coupled machine/operator systems.

75 FR 44992 - Review of Management Directive 8.11

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-30

... NUCLEAR REGULATORY COMMISSION [NRC-2010-0242] Review of Management Directive 8.11 AGENCY: Nuclear... (NRC) is requesting public comment on Management Directive (MD) 8.11, ``Review Process for 10 CFR 2.206... members of the public and the NRC, the NRC is soliciting comments from the public, on what, if any...

A direct evidence of vibrationally delocalized response at ice surface.

PubMed

Ishiyama, Tatsuya; Morita, Akihiro

2014-11-14

Surface-specific vibrational spectroscopic responses at isotope diluted ice and amorphous ice are investigated by molecular dynamics (MD) simulations combined with quantum mechanics/molecular mechanics calculations. The intense response specific to the ordinary crystal ice surface is predicted to be significantly suppressed in the isotopically diluted and amorphous ices, demonstrating the vibrational delocalization at the ordinary ice surface. The collective vibration at the ice surface is also analyzed with varying temperature by the MD simulation.

Stimulus-Food Pairings Produce Stimulus-Directed Touch-Screen Responding in Cynomolgus Monkeys (MACACA Fascicularis) With or Without a Positive Response Contingency

DTIC Science & Technology

2009-07-01

REPORT NUMBER US Army Medical Research Institute of Chemical Defense ATTN: MCMR-CDT-N 3100 Ricketts Point Road Aberdeen Proving Ground, MD...Medical Research Institute of Chemical Defense Aberdeen Proving Ground, MD 21010-5400 ATTN: MCMR-CDZ-I 11. SPONSOR/MONITOR’S REPORT 3100 Ricketts...CONTINGENCY CHRISTOPHER E. BULLOCK AND TODD M. MYERS UNITED STATES ARMY MEDICAL RESEARCH INSTITUTE OF CHEMICAL DEFENSE Acquisition and maintenance of

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo.

PubMed

Parsons, Neal; Levin, Deborah A; van Duin, Adri C T; Zhu, Tong

2014-12-21

The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N2(Σg+1)-N2(Σg+1) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections.

In-plane ultrasonic velocity measurement of longitudinal and shear waves in the machine direction with transducers in rotating wheels

DOEpatents

Hall, M.S.; Jackson, T.G.; Knerr, C.

1998-02-17

An improved system for measuring the velocity of ultrasonic signals within the plane of moving web-like materials, such as paper, paperboard and the like. In addition to velocity measurements of ultrasonic signals in the plane of the web in the MD and CD, one embodiment of the system in accordance with the present invention is also adapted to provide on-line indication of the polar specific stiffness of the moving web. In another embodiment of the invention, the velocity of ultrasonic signals in the plane of the web are measured by way of a plurality of ultrasonic transducers carried by synchronously driven wheels or cylinders, thus eliminating undue transducer wear due to any speed differences between the transducers and the web. In order to provide relatively constant contact force between the transducers and the webs, the transducers are mounted in a sensor housings which include a spring for biasing the transducer radially outwardly. The sensor housings are adapted to be easily and conveniently mounted to the carrier to provide a relatively constant contact force between the transducers and the moving web. 37 figs.

In-plane ultrasonic velocity measurement of longitudinal and shear waves in the machine direction with transducers in rotating wheels

DOEpatents

Hall, Maclin S.; Jackson, Theodore G.; Knerr, Christopher

1998-02-17

An improved system for measuring the velocity of ultrasonic signals within the plane of moving web-like materials, such as paper, paperboard and the like. In addition to velocity measurements of ultrasonic signals in the plane of the web in the MD and CD, one embodiment of the system in accordance with the present invention is also adapted to provide on-line indication of the polar specific stiffness of the moving web. In another embodiment of the invention, the velocity of ultrasonic signals in the plane of the web are measured by way of a plurality of ultrasonic transducers carried by synchronously driven wheels or cylinders, thus eliminating undue transducer wear due to any speed differences between the transducers and the web. In order to provide relatively constant contact force between the transducers and the webs, the transducers are mounted in a sensor housings which include a spring for biasing the transducer radially outwardly. The sensor housings are adapted to be easily and conveniently mounted to the carrier to provide a relatively constant contact force between the transducers and the moving web.

Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase

NASA Astrophysics Data System (ADS)

Minges, Alexander; Ciupka, Daniel; Winkler, Christian; Höppner, Astrid; Gohlke, Holger; Groth, Georg

2017-03-01

Pyruvate phosphate dikinase (PPDK) is a vital enzyme in cellular energy metabolism catalyzing the ATP- and Pi-dependent formation of phosphoenolpyruvate from pyruvate in C4 -plants, but the reverse reaction forming ATP in bacteria and protozoa. The multi-domain enzyme is considered an efficient molecular machine that performs one of the largest single domain movements in proteins. However, a comprehensive understanding of the proposed swiveling domain motion has been limited by not knowing structural intermediates or molecular dynamics of the catalytic process. Here, we present crystal structures of PPDKs from Flaveria, a model genus for studying the evolution of C4 -enzymes from phylogenetic ancestors. These structures resolve yet unknown conformational intermediates and provide the first detailed view on the large conformational transitions of the protein in the catalytic cycle. Independently performed unrestrained MD simulations and configurational free energy calculations also identified these intermediates. In all, our experimental and computational data reveal strict coupling of the CD swiveling motion to the conformational state of the NBD. Moreover, structural asymmetries and nucleotide binding states in the PPDK dimer support an alternate binding change mechanism for this intriguing bioenergetic enzyme.

Transitioning NWChem to the Next Generation of Manycore Machines

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

Bylaska, Eric J.; Apra, E; Kowalski, Karol

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanicsmore » molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.« less

Solvent-accessible surface area: How well can be applied to hot-spot detection?

PubMed

Martins, João M; Ramos, Rui M; Pimenta, António C; Moreira, Irina S

2014-03-01

A detailed comprehension of protein-based interfaces is essential for the rational drug development. One of the key features of these interfaces is their solvent accessible surface area profile. With that in mind, we tested a group of 12 SASA-based features for their ability to correlate and differentiate hot- and null-spots. These were tested in three different data sets, explicit water MD, implicit water MD, and static PDB structure. We found no discernible improvement with the use of more comprehensive data sets obtained from molecular dynamics. The features tested were shown to be capable of discerning between hot- and null-spots, while presenting low correlations. Residue standardization such as rel SASAi or rel/res SASAi , improved the features as a tool to predict ΔΔGbinding values. A new method using support machine learning algorithms was developed: SBHD (Sasa-Based Hot-spot Detection). This method presents a precision, recall, and F1 score of 0.72, 0.81, and 0.76 for the training set and 0.91, 0.73, and 0.81 for an independent test set. Copyright © 2013 Wiley Periodicals, Inc.

The binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment

NASA Astrophysics Data System (ADS)

Mollica, Luca; Curioni, Alessandro; Andreoni, Wanda; Bianchi, Marco E.; Musco, Giovanna

2008-05-01

We present a combined computational and experimental study of the interaction of the Box A of the HMGB1 protein and carbenoxolone, an inhibitor of its pro-inflammatory activity. The computational approach consists of classical molecular dynamics (MD) simulations based on the GROMOS force field with quantum-refined (QRFF) atomic charges for the ligand. Experimental data consist of fluorescence intensities, chemical shift displacements, saturation transfer differences and intermolecular Nuclear Overhauser Enhancement signals. Good agreement is found between observations and the conformation of the ligand-protein complex resulting from QRFF-MD. In contrast, simple docking procedures and MD based on the unrefined force field provide models inconsistent with experiment. The ligand-protein binding is dominated by non-directional interactions.

Apple S-RNase interacts with an actin-binding protein, MdMVG, to reduce pollen tube growth by inhibiting its actin-severing activity at the early stage of self-pollination induction.

PubMed

Yang, Qing; Meng, Dong; Gu, Zhaoyu; Li, Wei; Chen, Qiuju; Li, Yang; Yuan, Hui; Yu, Jie; Liu, Chunsheng; Li, Tianzhong

2018-04-18

In S-RNase-mediated self-incompatibility, S-RNase secreted from the style destroys the actin cytoskeleton of the self-pollen tubes, eventually halting their growth, but the mechanism of this process remains unclear. In vitro biochemical assays revealed that S-RNase does not bind or sever filamentous actin (F-actin). In apple (Malus domestica), we identified an actin-binding protein containing myosin, villin and GRAM (MdMVG), that physically interacts with S-RNase and directly binds and severs F-actin. Immunofluorescence assays and total internal reflection fluorescence microscopy indicated that S-RNase inhibits the F-actin-severing activity of MdMVG in vitro. In vivo, the addition of S-RNase to self-pollen tubes increased the fluorescence intensity of actin microfilaments and reduced the severing frequency of microfilaments and the rate of pollen tube growth in self-pollination induction in the presence of MdMVG overexpression. By generating 25 single-, double- and triple-point mutations in the amino acid motif E-E-K-E-K of MdMVG via mutagenesis and testing the resulting mutants with immunofluorescence, we identified a triple-point mutant, MdMVG (E167A/E171A/K185A) , that no longer has F-actin-severing activity or interacts with any of the four S-haplotype S-RNases, indicating that all three amino acids (E167, E171 and K185) are essential for the severing activity of MdMVG and its interaction with S-RNases. We conclude that apple S-RNase interacts with MdMVG to reduce self-pollen tube growth by inhibiting its F-actin-severing activity. © 2018 The Authors The Plant Journal © 2018 John Wiley & Sons Ltd.

Effect of salinity and temperature on treatment of concentrated wastewater from RO by FO-MD

NASA Astrophysics Data System (ADS)

Zhou, Yingru; Huang, Manhong; Deng, Qian

2018-02-01

In this study the appropriate temperature of the membrane distillation (MD) hot side (the permeation flux of MD was controlled by adjusting the hot side temperature) was selected according to the water flux of FO process so that the water transfer rate on both sides of FO and MD was consistent and the FO-MD process could be stable operation. When the salt concentration of feed solution was 30, 55, 80 and 100 g/L, the desalination rates changed little, which were 99.1%, 98.4%, 98.9% and 98.7%, respectively. The removal rate of COD was 93.8%, 94.2%, 91.6% and 92.7% which also changed little like the desalination rates. The removal rate of chromaticity increased with the increase of salinity, which attained 96.6%, 97.0%, 97.2% and 97.9%, respectively. This study proved that salinity of the feed solution affected little on the removal rate of contaminants but great on the water flux, with the increase of salinity from 30 to 100 g/L, the water flux was 6.05, 4.81, 4.33 and 3.87 LMH with the appropriate temperature (67.5±0.5, 64.5±0.5, 62.5±0.5 and 60.5±0.5 °C) of MD hot side. In a word, FO-MD was first used to treat the high salinity RO water with over 30 g/L total dissolved solids (TDS), FO-MD was a promising new process for high salinity wastewater treatment, and the hybrid system can solve the problem of lower draw solution concentration, and the high-quality production water will be obtained directly by this hybrid system with low membrane fouling tendency.

A PR-4 gene identified from Malus domestica is involved in the defense responses against Botryosphaeria dothidea.

PubMed

Bai, Suhua; Dong, Chaohua; Li, Baohua; Dai, Hongyi

2013-01-01

Pathogenesis-related protein-4 (PR-4) family is a group of proteins with a Barwin domain in C-terminus and generally thought to be involved in plant defense responses. However, their detailed roles are poorly understood in defense of apple plant against pathogenic infection. In the present study, a new PR-4 gene (designated as MdPR-4) was identified from Malus domestica, and its roles in defense responses of apple were investigated. The open reading frame of MdPR-4 gene is of 447 bp encoding a protein of 148 amino acids with a Barwin domain in C-terminus and a signal peptide of 26 amino acids in N-terminus. Sequence and structural analysis indicated that MdPR-4 protein belongs to class II of PR-4 family. The high-level expression of MdPR-4 was observed in flowers and leaves as revealed by quantitative real time PCR. The temporal expression analysis demonstrated that MdPR-4 expression could be up-regulated by Botryosphaeria dothidea infection and salicylic acid (SA) or methyl jasmonate (MeJA) treatment, but suppressed by diethyldithiocarbamic acid (DIECA). In vitro assays, recombinant MdPR-4 protein exhibited ribonuclease activity specific for single strand RNA and significant inhibition to hyphal growth of three apple pathogenic fungi B. dothidea, Valsa ceratosperma and Glomerella cingulata. Moreover, the inhibition was reduced by the presence of 5'-ADP. Taken all together, the results indicate that MdPR-4 protein is involved in the defense responses of apple against pathogenic attack by directly inhibiting hyphal growth, and the inhibition is correlated with its ribonuclease activity, where as MdPR-4 expression is regulated by both SA and JA signaling pathway. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

76 FR 13543 - Airworthiness Directives; The Boeing Company Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-14

...We propose to adopt a new airworthiness directive (AD) for the products listed above. This proposed AD would require a detailed inspection to detect distress and existing repairs to the leading edge structure of the vertical stabilizer at the splice at Station Zfs = 52.267; repetitive inspections for cracking in the front spar cap forward flanges of the vertical stabilizer, and either the aft flanges or side skins; repetitive inspections for loose and missing fasteners; and related investigative and corrective actions if necessary. This proposed AD was prompted by reports of cracked vertical stabilizer skin, a severed front spar cap, elongated fastener holes at the leading edge of the vertical stabilizer, and a cracked front spar web and front spar cap bolt holes in the vertical stabilizer. We are proposing this AD to detect and correct such cracking damage, which could result in the structure being unable to support limit load, and could lead to the loss of the vertical stabilizer.

Molecular dynamics simulation studies and in vitro site directed mutagenesis of avian beta-defensin Apl_AvBD2

PubMed Central

2010-01-01

Background Defensins comprise a group of antimicrobial peptides, widely recognized as important elements of the innate immune system in both animals and plants. Cationicity, rather than the secondary structure, is believed to be the major factor defining the antimicrobial activity of defensins. To test this hypothesis and to improve the activity of the newly identified avian β-defensin Apl_AvBD2 by enhancing the cationicity, we performed in silico site directed mutagenesis, keeping the predicted secondary structure intact. Molecular dynamics (MD) simulation studies were done to predict the activity. Mutant proteins were made by in vitro site directed mutagenesis and recombinant protein expression, and tested for antimicrobial activity to confirm the results obtained in MD simulation analysis. Results MD simulation revealed subtle, but critical, structural variations between the wild type Apl_AvBD2 and the more cationic in silico mutants, which were not detected in the initial structural prediction by homology modelling. The C-terminal cationic 'claw' region, important in antimicrobial activity, which was intact in the wild type, showed changes in shape and orientation in all the mutant peptides. Mutant peptides also showed increased solvent accessible surface area and more number of hydrogen bonds with the surrounding water molecules. In functional studies, the Escherichia coli expressed, purified recombinant mutant proteins showed total loss of antimicrobial activity compared to the wild type protein. Conclusion The study revealed that cationicity alone is not the determining factor in the microbicidal activity of antimicrobial peptides. Factors affecting the molecular dynamics such as hydrophobicity, electrostatic interactions and the potential for oligomerization may also play fundamental roles. It points to the usefulness of MD simulation studies in successful engineering of antimicrobial peptides for improved activity and other desirable functions. PMID:20122244

Axial gap rotating electrical machine

DOEpatents

None

2016-02-23

Direct drive rotating electrical machines with axial air gaps are disclosed. In these machines, a rotor ring and stator ring define an axial air gap between them. Sets of gap-maintaining rolling supports bear between the rotor ring and the stator ring at their peripheries to maintain the axial air gap. Also disclosed are wind turbines using these generators, and structures and methods for mounting direct drive rotating electrical generators to the hubs of wind turbines. In particular, the rotor ring of the generator may be carried directly by the hub of a wind turbine to rotate relative to a shaft without being mounted directly to the shaft.

Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, Rafael; Coveney, Peter V.

2006-03-01

We analyse the structure of a single polymer tethered to a solid surface undergoing a Couette flow. We study the problem using molecular dynamics (MD) and hybrid MD-continuum simulations, wherein the polymer and the surrounding solvent are treated via standard MD, and the solvent flow farther away from the polymer is solved by continuum fluid dynamics (CFD). The polymer represents a freely jointed chain (FJC) and is modelled by Lennard-Jones (LJ) beads interacting through the FENE potential. The solvent (modelled as a LJ fluid) and a weakly attractive wall are treated at the molecular level. At large shear rates the polymer becomes more elongated than predicted by existing theoretical scaling laws. Also, along the normal-to-wall direction the structure observed for the FJC is, surprisingly, very similar to that predicted for a semiflexible chain. Comparison with previous Brownian dynamics simulations (which exclude both solvent and wall potential) indicates that these effects are due to the polymer-solvent and polymer-wall interactions. The hybrid simulations are in perfect agreement with the MD simulations, showing no trace of finite size effects. Importantly, the extra cost required to couple the MD and CFD domains is negligible.

Use of Low-Temperature Geothermal Energy for Desalination in the Western United States

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

Turchi, Craig S.; Akar, Sertac; Cath, Tzahi

2015-11-01

This joint project between the National Renewable Energy Laboratory and the Colorado School of Mines has examined the potential of using low-temperature geothermal resources for desalination. The temperature range in question is not well suited for electricity generation, but can be used for direct heating. Accordingly, the best integration approaches use thermal desalination technologies such as multi-effect distillation (MED) or membrane distillation (MD), rather than electric-driven technologies such as reverse osmosis (RO). The examination of different desalination technologies led to the selection of MD for pairing with geothermal energy. MD operates at near-ambient pressure and temperatures less than 100°C withmore » hydrophobic membranes. The technology is modular like RO, but the equipment costs are lower. The thermal energy demands of MD are higher than MED, but this is offset by an ability to run at lower temperatures and a low capital cost. Consequently, a geothermal-MD system could offer a low capital cost and, if paired with low-cost geothermal energy, a low operating cost. The target product water cost is $1.0 to $1.5 per cubic meter depending on system capacity and the cost of thermal energy.« less

Composite Membrane with Underwater-Oleophobic Surface for Anti-Oil-Fouling Membrane Distillation.

PubMed

Wang, Zhangxin; Hou, Deyin; Lin, Shihong

2016-04-05

In this study, we fabricated a composite membrane for membrane distillation (MD) by modifying a commercial hydrophobic polyvinylidene fluoride (PVDF) membrane with a nanocomposite coating comprising silica nanoparticles, chitosan hydrogel and fluoro-polymer. The composite membrane exhibits asymmetric wettability, with the modified surface being in-air hydrophilic and underwater oleophobic, and the unmodified surface remaining hydrophobic. By comparing the performance of the composite membrane and the pristine PVDF membrane in direct contact MD experiments using a saline emulsion with 1000 ppm crude oil (in water), we showed that the fabricated composite membrane was significantly more resistant to oil fouling compared to the pristine hydrophobic PVDF membrane. Force spectroscopy was conducted for the interaction between an oil droplet and the membrane surface using a force tensiometer. The difference between the composite membrane and the pristine PVDF membrane in their interaction with an oil droplet served to explain the difference in the fouling propensities between these two membranes observed in MD experiments. The results from this study suggest that underwater oleophobic coating can effectively mitigate oil fouling in MD operations, and that the fabricated composite membrane with asymmetric wettability can enable MD to desalinate hypersaline wastewater with high concentrations of hydrophobic contaminants.

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.

PubMed

Mollica, Luca; Theret, Isabelle; Antoine, Mathias; Perron-Sierra, Françoise; Charton, Yves; Fourquez, Jean-Marie; Wierzbicki, Michel; Boutin, Jean A; Ferry, Gilles; Decherchi, Sergio; Bottegoni, Giovanni; Ducrot, Pierre; Cavalli, Andrea

2016-08-11

Ligand-target residence time is emerging as a key drug discovery parameter because it can reliably predict drug efficacy in vivo. Experimental approaches to binding and unbinding kinetics are nowadays available, but we still lack reliable computational tools for predicting kinetics and residence time. Most attempts have been based on brute-force molecular dynamics (MD) simulations, which are CPU-demanding and not yet particularly accurate. We recently reported a new scaled-MD-based protocol, which showed potential for residence time prediction in drug discovery. Here, we further challenged our procedure's predictive ability by applying our methodology to a series of glucokinase activators that could be useful for treating type 2 diabetes mellitus. We combined scaled MD with experimental kinetics measurements and X-ray crystallography, promptly checking the protocol's reliability by directly comparing computational predictions and experimental measures. The good agreement highlights the potential of our scaled-MD-based approach as an innovative method for computationally estimating and predicting drug residence times.

Design and experimental validation for direct-drive fault-tolerant permanent-magnet vernier machines.

PubMed

Liu, Guohai; Yang, Junqin; Chen, Ming; Chen, Qian

2014-01-01

A fault-tolerant permanent-magnet vernier (FT-PMV) machine is designed for direct-drive applications, incorporating the merits of high torque density and high reliability. Based on the so-called magnetic gearing effect, PMV machines have the ability of high torque density by introducing the flux-modulation poles (FMPs). This paper investigates the fault-tolerant characteristic of PMV machines and provides a design method, which is able to not only meet the fault-tolerant requirements but also keep the ability of high torque density. The operation principle of the proposed machine has been analyzed. The design process and optimization are presented specifically, such as the combination of slots and poles, the winding distribution, and the dimensions of PMs and teeth. By using the time-stepping finite element method (TS-FEM), the machine performances are evaluated. Finally, the FT-PMV machine is manufactured, and the experimental results are presented to validate the theoretical analysis.

Microstructural changes to the brain of mice after methamphetamine exposure as identified with diffusion tensor imaging.

PubMed

McKenna, Benjamin S; Brown, Gregory G; Archibald, Sarah; Scadeng, Miriam; Bussell, Robert; Kesby, James P; Markou, Athina; Soontornniyomkij, Virawudh; Achim, Cristian; Semenova, Svetlana

2016-03-30

Methamphetamine (METH) is an addictive psychostimulant inducing neurotoxicity. Human magnetic resonance imaging and diffusion tensor imaging (DTI) of METH-dependent participants find various structural abnormities. Animal studies demonstrate immunohistochemical changes in multiple cellular pathways after METH exposure. Here, we characterized the long-term effects of METH on brain microstructure in mice exposed to an escalating METH binge regimen using in vivo DTI, a methodology directly translatable across species. Results revealed four patterns of differential fractional anisotropy (FA) and mean diffusivity (MD) response when comparing METH-exposed (n=14) to saline-treated mice (n=13). Compared to the saline group, METH-exposed mice demonstrated: 1) decreased FA with no change in MD [corpus callosum (posterior forceps), internal capsule (left), thalamus (medial aspects), midbrain], 2) increased MD with no change in FA [posterior isocortical regions, caudate-putamen, hypothalamus, cerebral peduncle, internal capsule (right)], 3) increased FA with decreased MD [frontal isocortex, corpus callosum (genu)], and 4) increased FA with no change or increased MD [hippocampi, amygdala, lateral thalamus]. MD was negatively associated with calbindin-1 in hippocampi and positively with dopamine transporter in caudate-putamen. These findings highlight distributed and differential METH effects within the brain suggesting several distinct mechanisms. Such mechanisms likely change brain tissue differentially dependent upon neural location. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Integrated forward osmosis-membrane distillation process for human urine treatment.

PubMed

Liu, Qianliang; Liu, Caihong; Zhao, Lei; Ma, Weichao; Liu, Huiling; Ma, Jun

2016-03-15

This study demonstrated a forward osmosis-membrane distillation (FO-MD) hybrid system for real human urine treatment. A series of NaCl solutions at different concentrations were adopted for draw solutions in FO process, which were also the feed solutions of MD process. To establish a stable and continuous integrated FO-MD system, individual FO process with different NaCl concentrations and individual direct contact membrane distillation (DCMD) process with different feed temperatures were firstly investigated separately. Four stable equilibrium conditions were obtained from matching the water transfer rates of individual FO and MD processes. It was found that the integrated system is stable and sustainable when the water transfer rate of FO subsystem is equal to that of MD subsystem. The rejections to main contaminants in human urine were also investigated. Although individual FO process had relatively high rejection to Total Organic Carbon (TOC), Total Nitrogen (TN) and Ammonium Nitrogen (NH4(+)-N) in human urine, these contaminants could also accumulate in draw solution after long term performance. The MD process provided an effective rejection to contaminants in draw solution after FO process and the integrated system revealed nearly complete rejection to TOC, TN and NH4(+)-N. This work provided a potential treatment process for human urine in some fields such as water regeneration in space station and water or nutrient recovery from source-separated urine. Copyright © 2016 Elsevier Ltd. All rights reserved.

Loading direction-dependent shear behavior at different temperatures of single-layer chiral graphene sheets

NASA Astrophysics Data System (ADS)

Zhao, Yang; Dong, Shuhong; Yu, Peishi; Zhao, Junhua

2018-06-01

The loading direction-dependent shear behavior of single-layer chiral graphene sheets at different temperatures is studied by molecular dynamics (MD) simulations. Our results show that the shear properties (such as shear stress-strain curves, buckling strains, and failure strains) of chiral graphene sheets strongly depend on the loading direction due to the structural asymmetry. The maximum values of both the critical buckling shear strain and the failure strain under positive shear deformation can be around 1.4 times higher than those under negative shear deformation. For a given chiral graphene sheet, both its failure strain and failure stress decrease with increasing temperature. In particular, the amplitude to wavelength ratio of wrinkles for different chiral graphene sheets under shear deformation using present MD simulations agrees well with that from the existing theory. These findings provide physical insights into the origins of the loading direction-dependent shear behavior of chiral graphene sheets and their potential applications in nanodevices.

Technical Report on Occupations in Numerically Controlled Metal-Cutting Machining.

ERIC Educational Resources Information Center

Manpower Administration (DOL), Washington, DC. U.S. Employment Service.

At the present time, only 5 percent of the short-run metal-cutting machining in the United States is done by numerically controlled machined tools, but within the next decade it is expected to increase by 50 percent. Numerically controlled machines use taped data which is changed into instructions and directs the machine to do certain steps…

Direct fired absorption machine flue gas recuperator

DOEpatents

Reimann, Robert C.; Root, Richard A.

1985-01-01

A recuperator which recovers heat from a gas, generally the combustion gas of a direct-fired generator of an absorption machine. The recuperator includes a housing with liquid flowing therethrough, the liquid being in direct contact with the combustion gas for increasing the effectiveness of the heat transfer between the gas and the liquid.

Targeting myeloid differentiation protein 2 by the new chalcone L2H21 protects LPS-induced acute lung injury.

PubMed

Zhang, Yali; Xu, Tingting; Wu, Beibei; Chen, Hongjin; Pan, Zheer; Huang, Yi; Mei, Liqin; Dai, Yuanrong; Liu, Xing; Shan, Xiaoou; Liang, Guang

2017-04-01

Acute inflammatory diseases are the leading causes of mortality in intensive care units. Myeloid differentiation 2 (MD-2) is required for recognizing lipopolysaccharide (LPS) by toll-like receptor 4 (TLR4), and represents an attractive therapeutic target for LPS-induced inflammatory diseases. In this study, we report a chalcone derivative, L2H21, as a new MD2 inhibitor, which could inhibit LPS-induced inflammation both in vitro and in vivo. We identify that L2H21 as a direct inhibitor of MD-2 by binding to Arg 90 and Tyr 102 residues in MD-2 hydrophobic pocket using a series of biochemical experiments, including surface plasmon response, molecular docking and amino acid mutation. L2H21 dose dependently inhibited LPS-induced inflammatory cytokine expression in primary macrophages. In mice with LPS intratracheal instillation, L2H21 significantly decreased LPS-induced pulmonary oedema, pathological changes in lung tissue, protein concentration increase in bronchoalveolar lavage fluid, inflammatory cells infiltration and inflammatory gene expression, accompanied with the decrease in pulmonary TLR4/MD-2 complex. Meanwhile, administration with L2H21 protects mice from LPS-induced mortality at a degree of 100%. Taken together, this study identifies a new MD2 inhibitor L2H21 as a promising candidate for the treatment of acute lung injury (ALI) and sepsis, and validates that inhibition of MD-2 is a potential therapeutic strategy for ALI. © 2016 The Authors. Journal of Cellular and Molecular Medicine published by John Wiley & Sons Ltd and Foundation for Cellular and Molecular Medicine.

Application of machine learning on brain cancer multiclass classification

NASA Astrophysics Data System (ADS)

Panca, V.; Rustam, Z.

2017-07-01

Classification of brain cancer is a problem of multiclass classification. One approach to solve this problem is by first transforming it into several binary problems. The microarray gene expression dataset has the two main characteristics of medical data: extremely many features (genes) and only a few number of samples. The application of machine learning on microarray gene expression dataset mainly consists of two steps: feature selection and classification. In this paper, the features are selected using a method based on support vector machine recursive feature elimination (SVM-RFE) principle which is improved to solve multiclass classification, called multiple multiclass SVM-RFE. Instead of using only the selected features on a single classifier, this method combines the result of multiple classifiers. The features are divided into subsets and SVM-RFE is used on each subset. Then, the selected features on each subset are put on separate classifiers. This method enhances the feature selection ability of each single SVM-RFE. Twin support vector machine (TWSVM) is used as the method of the classifier to reduce computational complexity. While ordinary SVM finds single optimum hyperplane, the main objective Twin SVM is to find two non-parallel optimum hyperplanes. The experiment on the brain cancer microarray gene expression dataset shows this method could classify 71,4% of the overall test data correctly, using 100 and 1000 genes selected from multiple multiclass SVM-RFE feature selection method. Furthermore, the per class results show that this method could classify data of normal and MD class with 100% accuracy.

Effectiveness of Direct Safety Regulations on Manufacturers and Users of Industrial Machines: Its Implications on Industrial Safety Policies in Republic of Korea.

PubMed

Choi, Gi Heung

2017-03-01

Despite considerable efforts made in recent years, the industrial accident rate and the fatality rate in the Republic of Korea are much higher than those in most developed countries in Europe and North America. Industrial safety policies and safety regulations are also known to be ineffective and inefficient in some cases. This study focuses on the quantitative evaluation of the effectiveness of direct safety regulations such as safety certification, self-declaration of conformity, and safety inspection of industrial machines in the Republic of Korea. Implications on safety policies to restructure the industrial safety system associated with industrial machines are also explored. Analysis of causes in industrial accidents associated with industrial machines confirms that technical causes need to be resolved to reduce both the frequency and the severity of such industrial accidents. Statistical analysis also confirms that the indirect effects of safety device regulation on users are limited for a variety of reasons. Safety device regulation needs to be shifted to complement safety certification and self-declaration of conformity for more balanced direct regulations on manufacturers and users. An example of cost-benefit analysis on conveyor justifies such a transition. Industrial safety policies and regulations associated with industrial machines must be directed towards eliminating the sources of danger at the stage of danger creation, thereby securing the safe industrial machines. Safety inspection further secures the safety of workers at the stage of danger use. The overall balance between such safety regulations is achieved by proper distribution of industrial machines subject to such regulations and the intensity of each regulation. Rearrangement of industrial machines subject to safety certification and self-declaration of conformity to include more movable industrial machines and other industrial machines with a high level of danger is also suggested.

Advance Directives - Multiple Languages

MedlinePlus

... List of All Topics All Advance Directives - Multiple Languages To use the sharing features on this page, please enable JavaScript. Arabic (العربية) ... Bethesda, MD 20894 U.S. Department of Health and Human Services National Institutes of Health Page last updated on 7 December 2017

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

Experimental investigation of the tip based micro/nano machining

NASA Astrophysics Data System (ADS)

Guo, Z.; Tian, Y.; Liu, X.; Wang, F.; Zhou, C.; Zhang, D.

2017-12-01

Based on the self-developed three dimensional micro/nano machining system, the effects of machining parameters and sample material on micro/nano machining are investigated. The micro/nano machining system is mainly composed of the probe system and micro/nano positioning stage. The former is applied to control the normal load and the latter is utilized to realize high precision motion in the xy plane. A sample examination method is firstly introduced to estimate whether the sample is placed horizontally. The machining parameters include scratching direction, speed, cycles, normal load and feed. According to the experimental results, the scratching depth is significantly affected by the normal load in all four defined scratching directions but is rarely influenced by the scratching speed. The increase of scratching cycle number can increase the scratching depth as well as smooth the groove wall. In addition, the scratching tests of silicon and copper attest that the harder material is easier to be removed. In the scratching with different feed amount, the machining results indicate that the machined depth increases as the feed reduces. Further, a cubic polynomial is used to fit the experimental results to predict the scratching depth. With the selected machining parameters of scratching direction d3/d4, scratching speed 5 μm/s and feed 0.06 μm, some more micro structures including stair, sinusoidal groove, Chinese character '田', 'TJU' and Chinese panda have been fabricated on the silicon substrate.

A methane flux transect along the trans-Alaska pipeline haul road

NASA Technical Reports Server (NTRS)

Whalen, S. C.; Reeburgh, W. S.

1990-01-01

This paper reports and analyzes methane flux measurements made during the summer of 1987 at 10 km intervals along a north-south direction from Prudhoe Bay to the Arctic Circle in Alaska. Mean CH4 flux from the arctic tundra was 52 mg/sq m/d while that from high-latitude taiga was 11 mg/sq m/d. Fluxes in mg/sq m/d for various plant communities were: wet tundra, 90; low brush-muskeg bog, 45; moist tundra, 31; freshwater ponds, 21; spruce forest, 4.6; and alpine tundra, 0.6. Annual CH4 emission from global tundra and taiga environments is estimated at 38 Tg and 15 Tg, respectively. This is about 46 percent of the wetland emission term of 10 percent of the global atmospheric input.

Coherent Vortices in Strongly Coupled Liquids

NASA Astrophysics Data System (ADS)

Ashwin, J.; Ganesh, R.

2011-04-01

Strongly coupled liquids are ubiquitous in both nature and laboratory plasma experiments. They are unique in the sense that their average potential energy per particle dominates over the average kinetic energy. Using “first principles” molecular dynamics (MD) simulations, we report for the first time the emergence of isolated coherent tripolar vortices from the evolution of axisymmetric flows in a prototype two-dimensional (2D) strongly coupled liquid, namely, the Yukawa liquid. Linear growth rates directly obtained from MD simulations are compared with a generalized hydrodynamic model. Our MD simulations reveal that the tripolar vortices persist over several turn over times and hence may be observed in strongly coupled liquids such as complex plasma, liquid metals and astrophysical systems such as white dwarfs and giant planetary interiors, thereby making the phenomenon universal.

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

NASA Technical Reports Server (NTRS)

Glaessgen, E. H.; Saether, E.; Yamakov, V.

2008-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Microscopic molecular dynamics characterization of the second-order non-Navier-Fourier constitutive laws in the Poiseuille gas flow

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

Rana, A.; Ravichandran, R.; Park, J. H.

The second-order non-Navier-Fourier constitutive laws, expressed in a compact algebraic mathematical form, were validated for the force-driven Poiseuille gas flow by the deterministic atomic-level microscopic molecular dynamics (MD). Emphasis is placed on how completely different methods (a second-order continuum macroscopic theory based on the kinetic Boltzmann equation, the probabilistic mesoscopic direct simulation Monte Carlo, and, in particular, the deterministic microscopic MD) describe the non-classical physics, and whether the second-order non-Navier-Fourier constitutive laws derived from the continuum theory can be validated using MD solutions for the viscous stress and heat flux calculated directly from the molecular data using the statistical method.more » Peculiar behaviors (non-uniform tangent pressure profile and exotic instantaneous heat conduction from cold to hot [R. S. Myong, “A full analytical solution for the force-driven compressible Poiseuille gas flow based on a nonlinear coupled constitutive relation,” Phys. Fluids 23(1), 012002 (2011)]) were re-examined using atomic-level MD results. It was shown that all three results were in strong qualitative agreement with each other, implying that the second-order non-Navier-Fourier laws are indeed physically legitimate in the transition regime. Furthermore, it was shown that the non-Navier-Fourier constitutive laws are essential for describing non-zero normal stress and tangential heat flux, while the classical and non-classical laws remain similar for shear stress and normal heat flux.« less

A new optimization tool path planning for 3-axis end milling of free-form surfaces based on efficient machining intervals

NASA Astrophysics Data System (ADS)

Vu, Duy-Duc; Monies, Frédéric; Rubio, Walter

2018-05-01

A large number of studies, based on 3-axis end milling of free-form surfaces, seek to optimize tool path planning. Approaches try to optimize the machining time by reducing the total tool path length while respecting the criterion of the maximum scallop height. Theoretically, the tool path trajectories that remove the most material follow the directions in which the machined width is the largest. The free-form surface is often considered as a single machining area. Therefore, the optimization on the entire surface is limited. Indeed, it is difficult to define tool trajectories with optimal feed directions which generate largest machined widths. Another limiting point of previous approaches for effectively reduce machining time is the inadequate choice of the tool. Researchers use generally a spherical tool on the entire surface. However, the gains proposed by these different methods developed with these tools lead to relatively small time savings. Therefore, this study proposes a new method, using toroidal milling tools, for generating toolpaths in different regions on the machining surface. The surface is divided into several regions based on machining intervals. These intervals ensure that the effective radius of the tool, at each cutter-contact points on the surface, is always greater than the radius of the tool in an optimized feed direction. A parallel plane strategy is then used on the sub-surfaces with an optimal specific feed direction for each sub-surface. This method allows one to mill the entire surface with efficiency greater than with the use of a spherical tool. The proposed method is calculated and modeled using Maple software to find optimal regions and feed directions in each region. This new method is tested on a free-form surface. A comparison is made with a spherical cutter to show the significant gains obtained with a toroidal milling cutter. Comparisons with CAM software and experimental validations are also done. The results show the efficiency of the method.

Chip breaking system for automated machine tool

DOEpatents

Arehart, Theodore A.; Carey, Donald O.

1987-01-01

The invention is a rotary selectively directional valve assembly for use in an automated turret lathe for directing a stream of high pressure liquid machining coolant to the interface of a machine tool and workpiece for breaking up ribbon-shaped chips during the formation thereof so as to inhibit scratching or other marring of the machined surfaces by these ribbon-shaped chips. The valve assembly is provided by a manifold arrangement having a plurality of circumferentially spaced apart ports each coupled to a machine tool. The manifold is rotatable with the turret when the turret is positioned for alignment of a machine tool in a machining relationship with the workpiece. The manifold is connected to a non-rotational header having a single passageway therethrough which conveys the high pressure coolant to only the port in the manifold which is in registry with the tool disposed in a working relationship with the workpiece. To position the machine tools the turret is rotated and one of the tools is placed in a material-removing relationship of the workpiece. The passageway in the header and one of the ports in the manifold arrangement are then automatically aligned to supply the machining coolant to the machine tool workpiece interface for breaking up of the chips as well as cooling the tool and workpiece during the machining operation.

Toward Intelligent Machine Learning Algorithms

DTIC Science & Technology

1988-05-01

Machine learning is recognized as a tool for improving the performance of many kinds of systems, yet most machine learning systems themselves are not...directed systems, and with the addition of a knowledge store for organizing and maintaining knowledge to assist learning, a learning machine learning (L...ML) algorithm is possible. The necessary components of L-ML systems are presented along with several case descriptions of existing machine learning systems

Design and Experimental Validation for Direct-Drive Fault-Tolerant Permanent-Magnet Vernier Machines

PubMed Central

Liu, Guohai; Yang, Junqin; Chen, Ming; Chen, Qian

2014-01-01

A fault-tolerant permanent-magnet vernier (FT-PMV) machine is designed for direct-drive applications, incorporating the merits of high torque density and high reliability. Based on the so-called magnetic gearing effect, PMV machines have the ability of high torque density by introducing the flux-modulation poles (FMPs). This paper investigates the fault-tolerant characteristic of PMV machines and provides a design method, which is able to not only meet the fault-tolerant requirements but also keep the ability of high torque density. The operation principle of the proposed machine has been analyzed. The design process and optimization are presented specifically, such as the combination of slots and poles, the winding distribution, and the dimensions of PMs and teeth. By using the time-stepping finite element method (TS-FEM), the machine performances are evaluated. Finally, the FT-PMV machine is manufactured, and the experimental results are presented to validate the theoretical analysis. PMID:25045729

PREFACE: 5th International Conference on Mechatronics (ICOM'13)

NASA Astrophysics Data System (ADS)

Akramin Shafie, Amir; Raisuddin Khan, Md

2013-12-01

The Fifth International Conference on Mechatronics (ICOM2013), took place in Kuala Lumpur Malaysia from 2-4 July 2013. The biannual conference which started in 2001 is regularly organized by Faculty of Engineering, International Islamic University Malaysia (IIUM) with the aims to serve as a platform for exchange of ideas on advances of in mechatronics and their applications as well as to foster research and worldwide collaboration. The theme for the 2013 conference was 'Mechatronics: Sustainable Development through Innovative Solutions'. The ICOM 2013 Conference consisted of Keynote Speeches (5) and oral contributions (150). The topics of the conference were: Mechatronic systems and Applications Intelligent Systems Control and Instrumentation Signal and Image Processing Machine Vision Robotics and Automation Manufacturing Mechatronics Green Mechatronics Mechatronic Education Smart Materials and Structures Active Vibration Control Computer and Information Technology MEMS and NEMS Biomechatronics and Rehabilitation Engineering Autonomous Systems Energy and Sustainability Transportation System It is our great pleasure to present this volume of IOP Conference Series: Materials Science and Engineering (MSE) to the scientific community to promote further research in these areas. We believe that this volume will be both an excellent source of scientific material in the fast evolving fields that were covered by ICOM 2013. We thank the authors for their enthusiastic and high-grade contributions. We would also like to express our gratitude to the Organizing Committee, the Institutions and Sponsors and everyone who contributed to this conference through their supports and invaluable efforts. Editors Amir A Shafie aashafie@iium.edu.my Raisuddin Khan raisuddin@iium.edu.my Mahbubur Rashid mahbub@iium.edu.my Department of Mechatronics, International Islamic University Malaysia (IIUM), Kuala Lumpur Malaysia Organizing Committee Md Raisuddin Khan Md Mozasser Rahman Shahrul Naim Sidek Muhammad Mahbubur Rashid Amir Akramin Shafie Nahrul Khair Alang Md Rasyid Rini Akmeliati Roslizar Mat Ali Hazlina Md Yusof Asan Gani Abdul Muthalif Wahju Sediono Salmiah Ahmad Iskandar Al-Thani Mahmood Yasir Mohd Mustafah Moinul Bhuiyan Zulkifli Zainal Abidin Nadzril Sulaiman Momoh J Salami Conference logos

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.

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

NASA Technical Reports Server (NTRS)

Saether, E.; Yamakov, V.; Glaessgen, E.

2007-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

32 CFR 701.53 - FOIA fee schedule.

Code of Federal Regulations, 2014 CFR

2014-07-01

... human time) and machine time. (1) Human time. Human time is all the time spent by humans performing the...) Machine time. Machine time involves only direct costs of the central processing unit (CPU), input/output... exist to calculate CPU time, no machine costs can be passed on to the requester. When CPU calculations...

32 CFR 701.53 - FOIA fee schedule.

Code of Federal Regulations, 2012 CFR

2012-07-01

... human time) and machine time. (1) Human time. Human time is all the time spent by humans performing the...) Machine time. Machine time involves only direct costs of the central processing unit (CPU), input/output... exist to calculate CPU time, no machine costs can be passed on to the requester. When CPU calculations...

32 CFR 518.20 - Collection of fees and fee rates.

Code of Federal Regulations, 2014 CFR

2014-07-01

...; individual time (hereafter referred to as human time), and machine time. (i) Human time. Human time is all the time spent by humans performing the necessary tasks to prepare the job for a machine to execute..., programmer, database administrator, or action officer). (ii) Machine time. Machine time involves only direct...

32 CFR 518.20 - Collection of fees and fee rates.

Code of Federal Regulations, 2012 CFR

2012-07-01

...; individual time (hereafter referred to as human time), and machine time. (i) Human time. Human time is all the time spent by humans performing the necessary tasks to prepare the job for a machine to execute..., programmer, database administrator, or action officer). (ii) Machine time. Machine time involves only direct...

32 CFR 518.20 - Collection of fees and fee rates.

Code of Federal Regulations, 2013 CFR

2013-07-01

...; individual time (hereafter referred to as human time), and machine time. (i) Human time. Human time is all the time spent by humans performing the necessary tasks to prepare the job for a machine to execute..., programmer, database administrator, or action officer). (ii) Machine time. Machine time involves only direct...

32 CFR 701.53 - FOIA fee schedule.

Code of Federal Regulations, 2013 CFR

2013-07-01

... human time) and machine time. (1) Human time. Human time is all the time spent by humans performing the...) Machine time. Machine time involves only direct costs of the central processing unit (CPU), input/output... exist to calculate CPU time, no machine costs can be passed on to the requester. When CPU calculations...

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.

Ab Initio ONIOM-Molecular Dynamics (MD) Study on the Deamination Reaction by Cytidine Deaminase

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

Matsubara, Toshiaki; Dupuis, Michel; Aida, Misako

2007-08-23

We applied the ONIOM-molecular dynamics (MD) method to the hydrolytic deamination of cytidine by cytidine deaminase, which is an essential step of the activation process of the anticancer drug inside the human body. The direct MD simulations were performed for the realistic model of cytidine deaminase calculating the energy and its gradient by the ab initio ONIOM method on the fly. The ONIOM-MD calculations including the thermal motion show that the neighboring amino acid residue is an important factor of the environmental effects and significantly affects not only the geometry and energy of the substrate trapped in the pocket ofmore » the active site but also the elementary step of the catalytic reaction. We successfully simulate the second half of the catalytic cycle, which has been considered to involve the rate-determining step, and reveal that the rate-determing step is the release of the NH3 molecule. TM and MA were supported in part by grants from the Ministry of Education, Culture, Sports, Science and Technology of Japan. MD was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, and by the Office of Biological and Environmental Research of the U.S. Department of Energy DOE. Battelle operates Pacific Northwest National Laboratory for DOE.« less

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.

Preprocessor with spline interpolation for converting stereolithography into cutter location source data

NASA Astrophysics Data System (ADS)

Nagata, Fusaomi; Okada, Yudai; Sakamoto, Tatsuhiko; Kusano, Takamasa; Habib, Maki K.; Watanabe, Keigo

2017-06-01

The authors have developed earlier an industrial machining robotic system for foamed polystyrene materials. The developed robotic CAM system provided a simple and effective interface without the need to use any robot language between operators and the machining robot. In this paper, a preprocessor for generating Cutter Location Source data (CLS data) from Stereolithography (STL data) is first proposed for robotic machining. The preprocessor enables to control the machining robot directly using STL data without using any commercially provided CAM system. The STL deals with a triangular representation for a curved surface geometry. The preprocessor allows machining robots to be controlled through a zigzag or spiral path directly calculated from STL data. Then, a smart spline interpolation method is proposed and implemented for smoothing coarse CLS data. The effectiveness and potential of the developed approaches are demonstrated through experiments on actual machining and interpolation.

Bilirubin - urine

MedlinePlus

... Direct bilirubin - urine Images Male urinary system References Berk PD, Korenblat KM. Approach to the patient with ... Review Date 5/21/2017 Updated by: Laura J. Martin, MD, MPH, ABIM Board Certified in Internal ...

Membrane-based processes for wastewater nutrient recovery: Technology, challenges, and future direction.

PubMed

Xie, Ming; Shon, Ho Kyong; Gray, Stephen R; Elimelech, Menachem

2016-02-01

Wastewater nutrient recovery holds promise for more sustainable water and agricultural industries. We critically review three emerging membrane processes - forward osmosis (FO), membrane distillation (MD) and electrodialysis (ED) - that can advance wastewater nutrient recovery. Challenges associated with wastewater nutrient recovery were identified. The advantages and challenges of applying FO, MD, and ED technologies to wastewater nutrient recovery are discussed, and directions for future research and development are identified. Emphasis is given to exploration of the unique mass transfer properties of these membrane processes in the context of wastewater nutrient recovery. We highlight that hybridising these membrane processes with existing nutrient precipitation process will lead to better management of and more diverse pathways for near complete nutrient recovery in wastewater treatment facilities. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) study on Ornithine Cyclodeaminase (OCD): a tale of two iminiums.

PubMed

Ion, Bogdan F; Bushnell, Eric A C; Luna, Phil De; Gauld, James W

2012-10-11

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine's C(α)-H group to the NAD+ cofactor with concomitant formation of a C(α)=NH(2)+ Schiff base with a barrier of 90.6 kJ mol-1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the C(α)=NH(2)+ intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the C(α)-position. This is then followed by cleavage and loss of the α-NH(2) group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline.

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

PubMed Central

Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.

2012-01-01

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934

Fracture-permeability behavior of shale

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

Carey, J. William; Lei, Zhou; Rougier, Esteban

The fracture-permeability behavior of Utica shale, an important play for shale gas and oil, was investigated using a triaxial coreflood device and X-ray tomography in combination with finite-discrete element modeling (FDEM). Fractures generated in both compression and in a direct-shear configuration allowed permeability to be measured across the faces of cylindrical core. Shale with bedding planes perpendicular to direct-shear loading developed complex fracture networks and peak permeability of 30 mD that fell to 5 mD under hydrostatic conditions. Shale with bedding planes parallel to shear loading developed simple fractures with peak permeability as high as 900 mD. In addition tomore » the large anisotropy in fracture permeability, the amount of deformation required to initiate fractures was greater for perpendicular layering (about 1% versus 0.4%), and in both cases activation of existing fractures are more likely sources of permeability in shale gas plays or damaged caprock in CO₂ sequestration because of the significant deformation required to form new fracture networks. FDEM numerical simulations were able to replicate the main features of the fracturing processes while showing the importance of fluid penetration into fractures as well as layering in determining fracture patterns.« less

Fracture-permeability behavior of shale

DOE PAGES

Carey, J. William; Lei, Zhou; Rougier, Esteban; ...

2015-05-08

The fracture-permeability behavior of Utica shale, an important play for shale gas and oil, was investigated using a triaxial coreflood device and X-ray tomography in combination with finite-discrete element modeling (FDEM). Fractures generated in both compression and in a direct-shear configuration allowed permeability to be measured across the faces of cylindrical core. Shale with bedding planes perpendicular to direct-shear loading developed complex fracture networks and peak permeability of 30 mD that fell to 5 mD under hydrostatic conditions. Shale with bedding planes parallel to shear loading developed simple fractures with peak permeability as high as 900 mD. In addition tomore » the large anisotropy in fracture permeability, the amount of deformation required to initiate fractures was greater for perpendicular layering (about 1% versus 0.4%), and in both cases activation of existing fractures are more likely sources of permeability in shale gas plays or damaged caprock in CO₂ sequestration because of the significant deformation required to form new fracture networks. FDEM numerical simulations were able to replicate the main features of the fracturing processes while showing the importance of fluid penetration into fractures as well as layering in determining fracture patterns.« less

Early social-communicative and cognitive development of younger siblings of children with autism spectrum disorders.

PubMed

Stone, Wendy L; McMahon, Caitlin R; Yoder, Paul J; Walden, Tedra A

2007-04-01

To compare the early social-communicative development of younger siblings of children with autism spectrum disorders (ASDs) with that of younger siblings of children with typical development, using parental report and child-based measures. Group comparison. Vanderbilt University, between July 1, 2003, and July 31, 2006. Younger siblings of children with ASD (n = 64) and younger siblings of children with typical development (n = 42) between the ages of 12 and 23 months (mean, 16 months). Main Exposure Having a sibling with an ASD. Child-based measures included a cognitive assessment; an interactive screening tool assessing play, imitation, and communication; and a rating of autism symptoms. Parental report measures were an interview of social-communicative interactions and a questionnaire assessing language and communication skills. Younger siblings of children with ASD demonstrated weaker performance in nonverbal problem solving (mean difference [MD], 5.91; 95% confidence interval [CI], 2.48-9.34), directing attention (MD, 0.52; 95% CI, 0.07-0.97), understanding words (MD, 33.30; 95% CI, 3.11-63.48), understanding phrases (MD, 4.56; 95% CI, 1.85-7.27), gesture use (MD, 1.49; 95% CI, 0.51-2.47), and social-communicative interactions with parents (MD, 1.32; 95% CI, 0.27-2.37), and had increased autism symptoms (MD, 2.54; 95% CI, 1.05-4.03), relative to control siblings. A substantial minority of the ASD sibling group exhibited lower performance relative to controls. Significant correlations between child-based measures and parental reports assessing similar constructs were found (r = -0.74 to 0.53; P range, .000-.002). The weaker performance found for children in the ASD sibling group may represent early-emerging features of the broader autism phenotype, thus highlighting the importance of developmental surveillance for younger siblings.

Identification of Dlk1, Ptpru and Klhl1 as novel Nurr1 target genes in meso-diencephalic dopamine neurons

PubMed Central

Jacobs, Frank M. J.; van der Linden, Annemarie J. A.; Wang, Yuhui; von Oerthel, Lars; Sul, Hei Sook; Burbach, J. Peter H.; Smidt, Marten P.

2009-01-01

The orphan nuclear receptor Nurr1 is essential for the development of meso-diencephalic dopamine (mdDA) neurons and is required, together with the homeobox transcription factor Pitx3, for the expression of genes involved in dopamine metabolism. In order to elucidate the molecular mechanisms that underlie the neuronal deficits in Nurr1-/- mice, we performed combined gene expression microarrays and ChIP-on-chip analysis and thereby identified Dlk1, Ptpru and Klhl1 as novel Nurr1 target genes in vivo. In line with the previously described cooperativity between Nurr1 and Pitx3, we show that the expression of Ptpru and Klhl1 in mdDA neurons is also dependent on Pitx3. Furthermore, we demonstrate that Nurr1 interacts with the Ptpru promoter directly and requires Pitx3 for full expression of Ptpru in mdDA neurons. By contrast, the expression of Dlk1 is maintained in Pitx3-/- embryos and is even expanded into the rostral part of the mdDA area, suggesting a unique position of Dlk1 in the Nurr1 and Pitx3 transcriptional cascades. Expression analysis in Dlk1-/- embryos reveals that Dlk1 is required to prevent premature expression of Dat in mdDA neuronal precursors as part of the multifaceted process of mdDA neuronal differentiation driven by Nurr1 and Pitx3. Taken together, the involvement of Nurr1 and Pitx3 in the expression of novel target genes involved in important neuronal processes such as neuronal patterning, axon outgrowth and terminal differentiation, opens up new avenues to study the properties of mdDA neurons during development and in neuronal pathology as observed in Parkinson's disease. PMID:19515692

Allelic Variation in Paralogs of GDP-l-Galactose Phosphorylase Is a Major Determinant of Vitamin C Concentrations in Apple Fruit1[C][W][OA

PubMed Central

Mellidou, Ifigeneia; Chagné, David; Laing, William A.; Keulemans, Johan; Davey, Mark W.

2012-01-01

To identify the genetic factors underlying the regulation of fruit vitamin C (l-ascorbic acid [AsA]) concentrations, quantitative trait loci (QTL) studies were carried out in an F1 progeny derived from a cross between the apple (Malus × domestica) cultivars Telamon and Braeburn over three years. QTL were identified for AsA, glutathione, total antioxidant activity in both flesh and skin tissues, and various quality traits, including flesh browning. Four regions on chromosomes 10, 11, 16, and 17 contained stable fruit AsA-QTL clusters. Mapping of AsA metabolic genes identified colocations between orthologs of GDP-l-galactose phosphorylase (GGP), dehydroascorbate reductase (DHAR), and nucleobase-ascorbate transporter within these QTL clusters. Of particular interest are the three paralogs of MdGGP, which all colocated within AsA-QTL clusters. Allelic variants of MdGGP1 and MdGGP3 derived from the cultivar Braeburn parent were also consistently associated with higher fruit total AsA concentrations both within the mapping population (up to 10-fold) and across a range of commercial apple germplasm (up to 6-fold). Striking differences in the expression of the cv Braeburn MdGGP1 allele between fruit from high- and low-AsA genotypes clearly indicate a key role for MdGGP1 in the regulation of fruit AsA concentrations, and this MdGGP allele-specific single-nucleotide polymorphism marker represents an excellent candidate for directed breeding for enhanced fruit AsA concentrations. Interestingly, colocations were also found between MdDHAR3-3 and a stable QTL for browning in the cv Telamon parent, highlighting links between the redox status of the AsA pool and susceptibility to flesh browning. PMID:23001142

Extreme ultraviolet lithography machine

DOEpatents

Tichenor, Daniel A.; Kubiak, Glenn D.; Haney, Steven J.; Sweeney, Donald W.

2000-01-01

An extreme ultraviolet lithography (EUVL) machine or system for producing integrated circuit (IC) components, such as transistors, formed on a substrate. The EUVL machine utilizes a laser plasma point source directed via an optical arrangement onto a mask or reticle which is reflected by a multiple mirror system onto the substrate or target. The EUVL machine operates in the 10-14 nm wavelength soft x-ray photon. Basically the EUV machine includes an evacuated source chamber, an evacuated main or project chamber interconnected by a transport tube arrangement, wherein a laser beam is directed into a plasma generator which produces an illumination beam which is directed by optics from the source chamber through the connecting tube, into the projection chamber, and onto the reticle or mask, from which a patterned beam is reflected by optics in a projection optics (PO) box mounted in the main or projection chamber onto the substrate. In one embodiment of a EUVL machine, nine optical components are utilized, with four of the optical components located in the PO box. The main or projection chamber includes vibration isolators for the PO box and a vibration isolator mounting for the substrate, with the main or projection chamber being mounted on a support structure and being isolated.

NASA Extreme Environments Mission Operations 10 - Evaluation of Robotic and Sensor Technologies for Surgery in Extreme Environments

DTIC Science & Technology

2006-11-01

ExPOC), LinkQUest, and working w/ ExPOC, go to the known locations identified in the site survey exercise. 1. Does the direction a diver is...map/ survey an area MD-5 7 April 06 08:30 & 14:20 hrs MD-9 08:15 Prior to EVA surface exploration, robotic rovers could potentially identify...What ROV tasks can be controlled from the ground and what have to be controlled from w/in the habitat SITE SURVEY ROV Objectives (all on

Aqueous cutting fluid for machining fissionable materials

DOEpatents

Duerksen, Walter K.; Googin, John M.; Napier, Jr., Bradley

1984-01-01

The present invention is directed to a cutting fluid for machining fissionable material. The cutting fluid is formed of glycol, water and boron compound in an adequate concentration for effective neutron attenuation so as to inhibit criticality incidents during machining.

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

DOE PAGES

Benedict, Lorin X.; Surh, Michael P.; Stanton, Liam G.; ...

2017-04-10

Here, we use classical molecular dynamics (MD) to study electron-ion temperature equilibration in two-component plasmas in regimes for which the presence of coupled collective modes has been predicted to substantively reduce the equilibration rate. Guided by previous kinetic theory work, we examine hydrogen plasmas at a density of n = 10 26cm –3, T i = 10 5K, and 10 7 K < Te < 10 9K. The nonequilibrium classical MD simulations are performed with interparticle interactions modeled by quantum statistical potentials (QSPs). Our MD results indicate (i) a large effect from time-varying potential energy, which we quantify by appealingmore » to an adiabatic two-temperature equation of state, and (ii) a notable deviation in the energy equilibration rate when compared to calculations from classical Lenard-Balescu theory including the QSPs. In particular, it is shown that the energy equilibration rates from MD are more similar to those of the theory when coupled modes are neglected. We suggest possible reasons for this surprising result and propose directions of further research along these lines.« less

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

Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed andmore » applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.« less

Gene environment interaction studies in depression and suicidal behavior: An update.

PubMed

Mandelli, Laura; Serretti, Alessandro

2013-12-01

Increasing evidence supports the involvement of both heritable and environmental risk factors in major depression (MD) and suicidal behavior (SB). Studies investigating gene-environment interaction (G × E) may be useful for elucidating the role of biological mechanisms in the risk for mental disorders. In the present paper, we review the literature regarding the interaction between genes modulating brain functions and stressful life events in the etiology of MD and SB and discuss their potential added benefit compared to genetic studies only. Within the context of G × E investigation, thus far, only a few reliable results have been obtained, although some genes have consistently shown interactive effects with environmental risk in MD and, to a lesser extent, in SB. Further investigation is required to disentangle the direct and mediated effects that are common or specific to MD and SB. Since traditional G × E studies overall suffer from important methodological limitations, further effort is required to develop novel methodological strategies with an interdisciplinary approach. Copyright © 2013 Elsevier Ltd. All rights reserved.

Quantum coherence generating power, maximally abelian subalgebras, and Grassmannian geometry

NASA Astrophysics Data System (ADS)

Zanardi, Paolo; Campos Venuti, Lorenzo

2018-01-01

We establish a direct connection between the power of a unitary map in d-dimensions (d < ∞) to generate quantum coherence and the geometry of the set Md of maximally abelian subalgebras (of the quantum system full operator algebra). This set can be seen as a topologically non-trivial subset of the Grassmannian over linear operators. The natural distance over the Grassmannian induces a metric structure on Md, which quantifies the lack of commutativity between the pairs of subalgebras. Given a maximally abelian subalgebra, one can define, on physical grounds, an associated measure of quantum coherence. We show that the average quantum coherence generated by a unitary map acting on a uniform ensemble of quantum states in the algebra (the so-called coherence generating power of the map) is proportional to the distance between a pair of maximally abelian subalgebras in Md connected by the unitary transformation itself. By embedding the Grassmannian into a projective space, one can pull-back the standard Fubini-Study metric on Md and define in this way novel geometrical measures of quantum coherence generating power. We also briefly discuss the associated differential metric structures.

Living with myotonic dystrophy; what can be learned from couples? a qualitative study

PubMed Central

2011-01-01

Background Myotonic dystrophy type 1 (MD1) is one of the most prevalent neuromuscular diseases, yet very little is known about how MD1 affects the lives of couples and how they themselves manage individually and together. To better match health care to their problems, concerns and needs, it is important to understand their perspective of living with this hereditary, systemic disease. Methods A qualitative study was carried out with a purposive sample of five middle-aged couples, including three men and two women with MD1 and their partners. Fifteen in-depth interviews with persons with MD1, with their partners and with both of them as a couple took place in the homes of the couples in two cities and three villages in the Netherlands in 2009. Results People with MD1 associate this progressive, neuromuscular condition with decreasing abilities, describing physical, cognitive and psychosocial barriers to everyday activities and social participation. Partners highlighted the increasing care giving burden, giving directions and using reminders to compensate for the lack of initiative and avoidant behaviour due to MD1. Couples portrayed the dilemmas and frustrations of renegotiating roles and responsibilities; stressing the importance of achieving a balance between individual and shared activities. All participants experienced a lack of understanding from relatives, friends, and society, including health care, leading to withdrawal and isolation. Health care was perceived as fragmentary, with specialists focusing on specific aspects of the disease rather than seeking to understand the implications of the systemic disorder on daily life. Conclusions Learning from these couples has resulted in recommendations that challenge the tendency to treat MD1 as a condition with primarily physical impairments. It is vital to listen to couples, to elicit the impact of MD1, as a multisystem disorder that influences every aspect of their life together. Couple management, supporting the self-management skills of both partners is proposed as a way of reducing the mismatch between health services and health needs. PMID:21752270

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions-which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)-quantitatively reproduced all of the "target" MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic ( PLoS Comput. Biol. 2014 , 5 , e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP's nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins.

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

PubMed Central

2015-01-01

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions—which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)—quantitatively reproduced all of the “target” MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic (PLoS Comput. Biol.2014, 5, e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP’s nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins. PMID:25400526

Engineering electric and magnetic dipole coupling in arrays of dielectric nanoparticles

NASA Astrophysics Data System (ADS)

Li, Jiaqi; Verellen, Niels; Van Dorpe, Pol

2018-02-01

Dielectric nanoparticles with both strong electric and magnetic dipole (ED and MD) resonances offer unique opportunities for efficient manipulation of light-matter interactions. Here, based on numerical simulations, we show far-field diffractive coupling of the ED and MD modes in a periodic rectangular array. By using unequal periodicities in the orthogonal directions, each dipole mode is separately coupled and strongly tuned. With this method, the electric and magnetic response of the dielectric nanoparticles can be deliberately engineered to accomplish various optical functionalities. Remarkably, an ultra-sharp MD resonance with sub-10 nm linewidth is achieved with a large enhancement factor for the magnetic field intensity on the order of ˜103. Our results will find useful applications for the detection of chemical and biological molecules as well as the design of novel photonic metadevices.

A psychometric evaluation of the Rorschach comprehensive system's perceptual thinking index.

PubMed

Dao, Tam K; Prevatt, Frances

2006-04-01

In this study, we investigated evidence for reliability and validity of the Perceptual Thinking Index (PTI; Exner, 2000a, 2000b) among an adult inpatient population. We conducted reliability and validity analyses on 107 patients who met the Diagnostic and Statistical Manual of Mental Disorders (4th ed., text revision; American Psychiatric Association, 2000) criteria for a schizophrenia-spectrum disorder (SSD) or mood disorder with no psychotic features (MD). Results provided support for interrater reliability as well as internal consistency of the PTI. Furthermore, the PTI was an effective index in differentiating SSD patients from patients diagnosed with an MD. Finally, the PTI demonstrated adequate diagnostic statistics that can be useful in the classification of patients diagnosed with SSD and MD. We discuss methodological issues, implications for assessment practice, and directions for future research.

Technology of machine tools. Volume 4. Machine tool controls

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

Not Available

1980-10-01

The Machine Tool Task Force (MTTF) was formed to characterize the state of the art of machine tool technology and to identify promising future directions of this technology. This volume is one of a five-volume series that presents the MTTF findings; reports on various areas of the technology were contributed by experts in those areas.

Technology of machine tools. Volume 3. Machine tool mechanics

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

Tlusty, J.

1980-10-01

The Machine Tool Task Force (MTTF) was formed to characterize the state of the art of machine tool technology and to identify promising future directions of this technology. This volume is one of a five-volume series that presents the MTTF findings; reports on various areas of the technology were contributed by experts in those areas.

Technology of machine tools. Volume 5. Machine tool accuracy

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

Hocken, R.J.

1980-10-01

The Machine Tool Task Force (MTTF) was formed to characterize the state of the art of machine tool technology and to identify promising future directions of this technology. This volume is one of a five-volume series that presents the MTTF findings; reports on various areas of the technology were contributed by experts in those areas.

76 FR 14796 - Airworthiness Directives; General Electric Company CF6-45 and CF6-50 Series Turbofan Engines

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-18

... Airworthiness Directives; General Electric Company CF6-45 and CF6-50 Series Turbofan Engines AGENCY: Federal... airworthiness directive (AD) for General Electric Company (GE) CF6-45 and CF6-50 series turbofan engines. That..., and MD-10- 30F. The commenter stated that the proposed AD only listed these airplanes as a series. We...

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

Systematic methods for defining coarse-grained maps in large biomolecules.

PubMed

Zhang, Zhiyong

2015-01-01

Large biomolecules are involved in many important biological processes. It would be difficult to use large-scale atomistic molecular dynamics (MD) simulations to study the functional motions of these systems because of the computational expense. Therefore various coarse-grained (CG) approaches have attracted rapidly growing interest, which enable simulations of large biomolecules over longer effective timescales than all-atom MD simulations. The first issue in CG modeling is to construct CG maps from atomic structures. In this chapter, we review the recent development of a novel and systematic method for constructing CG representations of arbitrarily complex biomolecules, in order to preserve large-scale and functionally relevant essential dynamics (ED) at the CG level. In this ED-CG scheme, the essential dynamics can be characterized by principal component analysis (PCA) on a structural ensemble, or elastic network model (ENM) of a single atomic structure. Validation and applications of the method cover various biological systems, such as multi-domain proteins, protein complexes, and even biomolecular machines. The results demonstrate that the ED-CG method may serve as a very useful tool for identifying functional dynamics of large biomolecules at the CG level.

Study of correlations from Ab-Initio Simulations of Liquid Water

NASA Astrophysics Data System (ADS)

Soto, Adrian; Fernandez-Serra, Marivi; Lu, Deyu; Yoo, Shinjae

An accurate understanding of the dynamics and the structure of H2O molecules in the liquid phase is of extreme importance both from a fundamental and from a practical standpoint. Despite the successes of Molecular Dynamics (MD) with Density Functional Theory (DFT), liquid water remains an extremely difficult material to simulate accurately and efficiently because of fine balance between the covalent O-H bond, the hydrogen bond and the attractive the van der Waals forces. Small errors in those produce dramatic changes in the macroscopic properties of the liquid or in its structural properties. Different density functionals produce answers that differ by as much as 35% in ambient conditions, with none producing quantitative results in agreement with experiment at different mass densities. In order to understand these differences we perform an exhaustive scanning of the geometrical coordinates of MD simulations and study their statistical correlations with the simulation output quantities using advanced correlation analyses and machine learning techniques. This work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039 project and BNL Contract No. DE-SC0012704.

Study of correlations from Ab-Initio Simulations of Liquid Water

NASA Astrophysics Data System (ADS)

Soto, Adrian; Fernandez-Serra, Marivi; Lu, Deyu; Yoo, Shinjae

An accurate understanding of the dynamics and the structure of H2O molecules in the liquid phase is of extreme importance both from a fundamental and from a practical standpoint. Despite the successes of Molecular Dynamics (MD) with Density Functional Theory (DFT), liquid water remains an extremely difficult material to simulate accurately and efficiently because of fine balance between the covalent O-H bond, the hydrogen bond and the attractive the van der Waals forces. Small errors in those produce dramatic changes in the macroscopic properties of the liquid or in its structural properties. Different density functionals produce answers that differ by as much as 35% in ambient conditions, with none producing quantitative results in agreement with experiment at different mass densities [J. Chem Phys. 139, 194502(2013)]. In order to understand these differences we perform an exhaustive scanning of the geometrical coordinates of MD simulations and study their statistical correlations with the simulation output quantities using advanced correlation analyses and machine learning techniques. This work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039 project and BNL Contract No. DE-SC0012704.

Sublattice parallel replica dynamics.

PubMed

Martínez, Enrique; Uberuaga, Blas P; Voter, Arthur F

2014-06-01

Exascale computing presents a challenge for the scientific community as new algorithms must be developed to take full advantage of the new computing paradigm. Atomistic simulation methods that offer full fidelity to the underlying potential, i.e., molecular dynamics (MD) and parallel replica dynamics, fail to use the whole machine speedup, leaving a region in time and sample size space that is unattainable with current algorithms. In this paper, we present an extension of the parallel replica dynamics algorithm [A. F. Voter, Phys. Rev. B 57, R13985 (1998)] by combining it with the synchronous sublattice approach of Shim and Amar [ and , Phys. Rev. B 71, 125432 (2005)], thereby exploiting event locality to improve the algorithm scalability. This algorithm is based on a domain decomposition in which events happen independently in different regions in the sample. We develop an analytical expression for the speedup given by this sublattice parallel replica dynamics algorithm and compare it with parallel MD and traditional parallel replica dynamics. We demonstrate how this algorithm, which introduces a slight additional approximation of event locality, enables the study of physical systems unreachable with traditional methodologies and promises to better utilize the resources of current high performance and future exascale computers.

A surgeon and a soldier--an interview with Booker King, MD, FACS. Interview by George Dawson.

PubMed

King, Booker

2005-05-01

Periodically, for the past two years, the editorial staff of the Journal of the National Association has attempted to-for history's sake--highlight physicians of color. In this vein, and in light of the current hostile activities in the Persian Gulf, we felt it important we our bring readers, in this issue, the background and views of an African-American physician/soldier who served in the Iraqi theater of operations during the initial combat. Notwithstanding the current political machinations regarding the legitimacy of the conflict, his story is both insightful and inspiring because, in the end, it is soldiers and their families who bear the psychological and physical burden of armed conflicts. Finally, because of the history of privation that persons of African ancestry have had to endure in these lands, we feel it important that we, in these times, tell our story, on our terms. And Dr. Booker's story is one we feel truly proud to present. This interview was conducted by George Dawson, MD. He serves as editor of the Art in Medicine, History and Health Tidbit sections of the Journal of the National Medical Association.

30 CFR 75.703-2 - Approved grounding mediums.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Approved grounding mediums. 75.703-2 Section 75... mediums. For purposes of grounding offtrack direct-current machines, the following grounding mediums are... alternating current grounding medium where such machines are fed by an ungrounded direct-current power system...

30 CFR 75.703-2 - Approved grounding mediums.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Approved grounding mediums. 75.703-2 Section 75... mediums. For purposes of grounding offtrack direct-current machines, the following grounding mediums are... alternating current grounding medium where such machines are fed by an ungrounded direct-current power system...

30 CFR 75.703-2 - Approved grounding mediums.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Approved grounding mediums. 75.703-2 Section 75... mediums. For purposes of grounding offtrack direct-current machines, the following grounding mediums are... alternating current grounding medium where such machines are fed by an ungrounded direct-current power system...

30 CFR 75.703-2 - Approved grounding mediums.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Approved grounding mediums. 75.703-2 Section 75... mediums. For purposes of grounding offtrack direct-current machines, the following grounding mediums are... alternating current grounding medium where such machines are fed by an ungrounded direct-current power system...

30 CFR 75.703-2 - Approved grounding mediums.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Approved grounding mediums. 75.703-2 Section 75... mediums. For purposes of grounding offtrack direct-current machines, the following grounding mediums are... alternating current grounding medium where such machines are fed by an ungrounded direct-current power system...

Molecular dynamics studies of InGaN growth on nonpolar (11 2 \\xAF0 ) GaN surfaces

NASA Astrophysics Data System (ADS)

Chu, K.; Gruber, J.; Zhou, X. W.; Jones, R. E.; Lee, S. R.; Tucker, G. J.

2018-01-01

We have performed direct molecular dynamics (MD) simulations of heteroepitaxial vapor deposition of I nxG a1 -xN films on nonpolar (11 2 ¯0 ) wurtzite-GaN surfaces to investigate strain relaxation by misfit-dislocation formation. The simulated growth is conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN substrate. We apply time-and-position-dependent boundary constraints to affect the appropriate environments for the vapor phase, the near-surface solid phase, and the bulklike regions of the growing layer. The simulations employ a newly optimized Stillinger-Weber In-Ga-N system interatomic potential wherein multiple binary and ternary structures are included in the underlying density-functional theory and experimental training sets to improve the treatment of the In-Ga-N related interactions. To examine the effect of growth conditions, we study a matrix of 63 different MD-growth simulations spanning seven I nxG a1 -xN -alloy compositions ranging from x =0.0 to x =0.8 and nine growth temperatures above half the simulated melt temperature. We found a composition dependent temperature range where all kinetically trapped defects were eliminated, leaving only quasiequilibrium misfit and threading dislocations present in the simulated films. Based on the MD results obtained in this temperature range, we observe the formation of interfacial misfit and threading dislocation arrays with morphologies strikingly close to those seen in experiments. In addition, we compare the MD-observed thickness-dependent onset of misfit-dislocation formation to continuum-elasticity-theory models of the critical thickness and find reasonably good agreement. Finally, we use the three-dimensional atomistic details uniquely available in the MD-growth histories to directly observe the nucleation of dislocations at surface pits in the evolving free surface.

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

PubMed

Brites, Vincent; Cimas, Alvaro; Spezia, Riccardo; Sieffert, Nicolas; Lisy, James M; Gaigeot, Marie-Pierre

2015-03-10

Combined theoretical DFT-MD and RRKM methodologies and experimental spectroscopic infrared predissociation (IRPD) strategies to map potential energy surfaces (PES) of complex ionic clusters are presented, providing lowest and high energy conformers, thresholds to isomerization, and cluster formation pathways. We believe this association not only represents a significant advance in the field of mapping minima and transition states on the PES but also directly measures dynamical pathways for the formation of structural conformers and isomers. Pathways are unraveled over picosecond (DFT-MD) and microsecond (RRKM) time scales while changing the amount of internal energy is experimentally achieved by changing the loss channel for the IRPD measurements, thus directly probing different kinetic and isomerization pathways. Demonstration is provided for Li(+)(H2O)3,4 ionic clusters. Nonstatistical formation of these ionic clusters by both direct and cascade processes, involving isomerization processes that can lead to trapping of high energy conformers along the paths due to evaporative cooling, has been unraveled.

Molecular Design of High Performance Molecular Devices Based on Direct Ab-initio Molecular Dynamics Method: Diffusion of Lithium Ion on Fluorinated Amorphous Carbon

NASA Astrophysics Data System (ADS)

Kawabata, Hiroshi; Iyama, Tetsuji; Tachikawa, Hiroto

2008-01-01

Hybrid density functional theory (DFT) calculations have been carried out for the lithium adsorbed on a fluorinated graphene surface (F-graphene, C96F24) to elucidate the effect of fluorination of amorphous carbon on the diffusion mechanism of lithium ion. Also, direct molecular orbital-molecular dynamics (MO-MD) calculation [H. Tachikawa and A. Shimizu: J. Phys. Chem. B 109 (2005) 13255] was applied to diffusion processes of the Li+ ion on F-graphene. The B3LYP/LANL2MB calculation showed that the Li+ ion is most stabilized around central position of F-graphene, and the energy was gradually instabilized for the edge region. The direct MO-MD calculations showed that the Li+ ion diffuses on the bulk surface region of F-graphite at 300 K. The nature of the interaction between Li+ and F-graphene was discussed on the basis of theoretical results.

In situ quantification of spatial and temporal variability of hyporheic exchange in static and mobile gravel-bed rivers

USGS Publications Warehouse

Rosenberry, Donald O.; Klos, P. Zion; Neal, Andrew

2012-01-01

Seepage meters modified for use in flowing water were used to directly measure rates of exchange between surface and subsurface water in a gravel- and cobble bed river in western Pennsylvania, USA (Allegheny River, Q mean = 190 m 3/s) and a sand- and gravel-bed river in Colorado, USA (South Platte River, Q mean = 9??7 m 3/s). Study reaches at the Allegheny River were located downstream from a dam. The bed was stable with moss, algae, and river grass present in many locations. Median seepage was + 0??28 m/d and seepage was highly variable among measurement locations. Upward and downward seepage greatly exceeded the median seepage rate, ranging from + 2??26 (upward) to - 3??76 (downward) m/d. At the South Platte River site, substantial local-scale bed topography as well as mobile bedforms resulted in spatial and temporal variability in seepage greatly in exceedence of the median groundwater discharge rate of 0??24 m/d. Both upward and downward seepage were recorded along every transect across the river with rates ranging from + 2??37 to - 3??40 m/d. Despite a stable bed, which commonly facilitates clogging by fine-grained or organic sediments, seepage rates at the Allegheny River were not reduced relative to those at the South Platte River. Seepage rate and direction depended primarily on measurement position relative to local- and meso-scale bed topography at both rivers. Hydraulic gradients were small at nearly all seepage-measurement locations and commonly were not a good indicator of seepage rate or direction. Therefore, measuring hydraulic gradient and hydraulic conductivity at in-stream piezometers may be misleading if used to determine seepage flux across the sediment-water interface. Such a method assumes that flow between the well screen and sediment-water interface is vertical, which appears to be a poor assumption in coarse-grained hyporheic settings.

Prediction of 3D chip formation in the facing cutting with lathe machine using FEM

NASA Astrophysics Data System (ADS)

Prasetyo, Yudhi; Tauviqirrahman, Mohamad; Rusnaldy

2016-04-01

This paper presents the prediction of the chip formation at the machining process using a lathe machine in a more specific way focusing on facing cutting (face turning). The main purpose is to propose a new approach to predict the chip formation with the variation of the cutting directions i.e., the backward and forward direction. In addition, the interaction between stress analysis and chip formation on cutting process was also investigated. The simulations were conducted using three dimensional (3D) finite element method based on ABAQUS software with aluminum and high speed steel (HSS) as the workpiece and the tool materials, respectively. The simulation result showed that the chip resulted using a backward direction depicts a better formation than that using a conventional (forward) direction.

Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions

PubMed Central

Joung, In Suk; Luchko, Tyler; Case, David A.

2013-01-01

Using the dielectrically consistent reference interaction site model (DRISM) of molecular solvation, we have calculated structural and thermodynamic information of alkali-halide salts in aqueous solution, as a function of salt concentration. The impact of varying the closure relation used with DRISM is investigated using the partial series expansion of order-n (PSE-n) family of closures, which includes the commonly used hypernetted-chain equation (HNC) and Kovalenko-Hirata closures. Results are compared to explicit molecular dynamics (MD) simulations, using the same force fields, and to experiment. The mean activity coefficients of ions predicted by DRISM agree well with experimental values at concentrations below 0.5 m, especially when using the HNC closure. As individual ion activities (and the corresponding solvation free energies) are not known from experiment, only DRISM and MD results are directly compared and found to have reasonably good agreement. The activity of water directly estimated from DRISM is nearly consistent with values derived from the DRISM ion activities and the Gibbs-Duhem equation, but the changes in the computed pressure as a function of salt concentration dominate these comparisons. Good agreement with experiment is obtained if these pressure changes are ignored. Radial distribution functions of NaCl solution at three concentrations were compared between DRISM and MD simulations. DRISM shows comparable water distribution around the cation, but water structures around the anion deviate from the MD results; this may also be related to the high pressure of the system. Despite some problems, DRISM-PSE-n is an effective tool for investigating thermodynamic properties of simple electrolytes. PMID:23387564

Integrated intelligent sensor for the textile industry

NASA Astrophysics Data System (ADS)

Peltie, Philippe; David, Dominique

1996-08-01

A new sensor has been developed for pantyhose inspection. Unlike a first complete inspection machine devoted to post- manufacturing control of the whole panty, this sensor will be directly integrated on currently existing manufacturing machines, and will combine advantages of miniaturization is to design an intelligent, compact and very cheap product, which should be integrated without requiring any modifications of host machines. The sensor part was designed to achieve closed acquisition, and various solutions have been explored to maintain adequate depth of field. The illumination source will be integrated in the device. The processing part will include correction facilities and electronic processing. Finally, high-level information will be output in order to interface directly with the manufacturing machine automate.

Power electromagnetic strike machine for engineering-geological surveys

NASA Astrophysics Data System (ADS)

Usanov, K. M.; Volgin, A. V.; Chetverikov, E. A.; Kargin, V. A.; Moiseev, A. P.; Ivanova, Z. I.

2017-10-01

When implementing the processes of dynamic sensing of soils and pulsed nonexplosive seismic exploration, the most common and effective method is the strike one, which is provided by a variety of structure and parameters of pneumatic, hydraulic, electrical machines of strike action. The creation of compact portable strike machines which do not require transportation and use of mechanized means is important. A promising direction in the development of strike machines is the use of pulsed electromagnetic actuator characterized by relatively low energy consumption, relatively high specific performance and efficiency, and providing direct conversion of electrical energy into mechanical work of strike mass with linear movement trajectory. The results of these studies allowed establishing on the basis of linear electromagnetic motors the electromagnetic pulse machines with portable performance for dynamic sensing of soils and land seismic pulse of small depths.

Identification of Tool Wear when Machining of Austenitic Steels and Titatium by Miniature Machining

NASA Astrophysics Data System (ADS)

Pilc, Jozef; Kameník, Roman; Varga, Daniel; Martinček, Juraj; Sadilek, Marek

2016-12-01

Application of miniature machining is currently rapidly increasing mainly in biomedical industry and machining of hard-to-machine materials. Machinability of materials with increased level of toughness depends on factors that are important in the final state of surface integrity. Because of this, it is necessary to achieve high precision (varying in microns) in miniature machining. If we want to guarantee machining high precision, it is necessary to analyse tool wear intensity in direct interaction with given machined materials. During long-term cutting process, different cutting wedge deformations occur, leading in most cases to a rapid wear and destruction of the cutting wedge. This article deal with experimental monitoring of tool wear intensity during miniature machining.

Technology of machine tools. Volume 2. Machine tool systems management and utilization

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

Thomson, A.R.

1980-10-01

The Machine Tool Task Force (MTTF) was formed to characterize the state of the art of machine tool technology and to identify promising future directions of this technology. This volume is one of a five-volume series that presents the MTTF findings; reports on various areas of the technology were contributed by experts in those areas.

Using human brain activity to guide machine learning.

PubMed

Fong, Ruth C; Scheirer, Walter J; Cox, David D

2018-03-29

Machine learning is a field of computer science that builds algorithms that learn. In many cases, machine learning algorithms are used to recreate a human ability like adding a caption to a photo, driving a car, or playing a game. While the human brain has long served as a source of inspiration for machine learning, little effort has been made to directly use data collected from working brains as a guide for machine learning algorithms. Here we demonstrate a new paradigm of "neurally-weighted" machine learning, which takes fMRI measurements of human brain activity from subjects viewing images, and infuses these data into the training process of an object recognition learning algorithm to make it more consistent with the human brain. After training, these neurally-weighted classifiers are able to classify images without requiring any additional neural data. We show that our neural-weighting approach can lead to large performance gains when used with traditional machine vision features, as well as to significant improvements with already high-performing convolutional neural network features. The effectiveness of this approach points to a path forward for a new class of hybrid machine learning algorithms which take both inspiration and direct constraints from neuronal data.

Direct comparisons of X-ray scattering and atomistic molecular dynamics simulations for precise acid copolymers and ionomers

DOE PAGES

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.; ...

2015-02-09

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Genome-wide identification and characterization of the apple (Malus domestica) HECT ubiquitin-protein ligase family and expression analysis of their responsiveness to abiotic stresses.

PubMed

Xu, Jianing; Xing, Shanshan; Cui, Haoran; Chen, Xuesen; Wang, Xiaoyun

2016-04-01

The ubiquitin-protein ligases (E3s) directly participate in ubiquitin (Ub) transferring to the target proteins in the ubiquitination pathway. The HECT ubiquitin-protein ligase (UPL), one type of E3s, is characterized as containing a conserved HECT domain of approximately 350 amino acids in the C terminus. Some UPLs were found to be involved in trichome development and leaf senescence in Arabidopsis. However, studies on plant UPLs, such as characteristics of the protein structure, predicted functional motifs of the HECT domain, and the regulatory expression of UPLs have all been limited. Here, we present genome-wide identification of the genes encoding UPLs (HECT gene) in apple. The 13 genes (named as MdUPL1-MdUPL13) from ten different chromosomes were divided into four groups by phylogenetic analysis. Among these groups, the encoding genes in the intron-exon structure and the included additional functional domains were quite different. Notably, the F-box domain was first found in MdUPL7 in plant UPLs. The HECT domain in different MdUPL groups also presented different spatial features and three types of conservative motifs were identified. The promoters of each MdUPL member carried multiple stress-response related elements by cis-acting element analysis. Experimental results demonstrated that the expressions of several MdUPLs were quite sensitive to cold-, drought-, and salt-stresses by qRT-PCR assay. The results of this study helped to elucidate the functions of HECT proteins, especially in Rosaceae plants.

Attentional biases toward body images in males at high risk of muscle dysmorphia

PubMed Central

Jin, Xinhong; Zhou, Shi; Chang, Shuzhi; Li, Hui

2018-01-01

Objective Although research on muscle dysmorphia (MD), a body dysmorphic disorder subtype, has recently increased, the causes and mechanisms underlying this disorder remain unclear. Results from studies examining disorders associated with body image suggest the involvement of self-schema in biasing attention toward specific body information. The present study examined whether individuals at higher risk of MD also display attentional biases toward specific types of body images. Methods The validated Chinese version of the Muscle Appearance Satisfaction Scale was used to distinguish men at higher and lower risk of MD. Sixty-five adult Chinese men at higher (HRMD, n = 33) and lower risk of MD (LRMD, n = 32) performed a visual probe task. Initially, an image of a bodybuilder with either larger or smaller musculature was presented on one side of a central point, with a neutral image of a car exterior presented on the other side along the horizontal plane for 2,000 ms. The paired images were removed, and a visual target (a dot) was displayed in the location of one of the previously shown images. Participants were asked to indicate the location of the target, and their eye movements were recorded during the entire visual presentation. Participant reaction time and three eye movement measurements (gaze direction, first saccade latency, and first fixation duration) were recorded for use in determining attentional bias. Results The HRMD group revealed biases in orienting and maintaining their attention on images of bodybuilders with larger musculatures. Participants in this group consequently had a shorter reaction time in identifying the target that appeared at the location in which an image of a bodybuilder with a larger musculature had been previously displayed. They also directed their initial gaze more frequently, had shorter saccade latency, and had longer first fixation duration on images of bodybuilders with larger musculatures (all p < .0001). In comparison, the LRMD group had longer reaction times, slower attention orientation toward body images, and shorter fixation duration for images of bodybuilders with larger musculatures (all p < .0001), indicating weaker or mixed responses. Discussion Adult Chinese men at higher risk of MD displayed biases in orienting and maintaining their visual attention toward images of bodybuilders with larger musculatures, and these biases facilitated their information processing. These results suggest that development of MD may be due in part to attentional biases associated with established negative self-schema of specific body information. These findings provide insight into understanding and identifying the cognitive characteristics of MD in an Asian population. PMID:29362698

Attentional biases toward body images in males at high risk of muscle dysmorphia.

PubMed

Jin, Xinhong; Jin, Yahong; Zhou, Shi; Yang, Shun-Nan; Chang, Shuzhi; Li, Hui

2018-01-01

Although research on muscle dysmorphia (MD), a body dysmorphic disorder subtype, has recently increased, the causes and mechanisms underlying this disorder remain unclear. Results from studies examining disorders associated with body image suggest the involvement of self-schema in biasing attention toward specific body information. The present study examined whether individuals at higher risk of MD also display attentional biases toward specific types of body images. The validated Chinese version of the Muscle Appearance Satisfaction Scale was used to distinguish men at higher and lower risk of MD. Sixty-five adult Chinese men at higher (HRMD, n  = 33) and lower risk of MD (LRMD, n  = 32) performed a visual probe task. Initially, an image of a bodybuilder with either larger or smaller musculature was presented on one side of a central point, with a neutral image of a car exterior presented on the other side along the horizontal plane for 2,000 ms. The paired images were removed, and a visual target (a dot) was displayed in the location of one of the previously shown images. Participants were asked to indicate the location of the target, and their eye movements were recorded during the entire visual presentation. Participant reaction time and three eye movement measurements (gaze direction, first saccade latency, and first fixation duration) were recorded for use in determining attentional bias. The HRMD group revealed biases in orienting and maintaining their attention on images of bodybuilders with larger musculatures. Participants in this group consequently had a shorter reaction time in identifying the target that appeared at the location in which an image of a bodybuilder with a larger musculature had been previously displayed. They also directed their initial gaze more frequently, had shorter saccade latency, and had longer first fixation duration on images of bodybuilders with larger musculatures (all p  < .0001). In comparison, the LRMD group had longer reaction times, slower attention orientation toward body images, and shorter fixation duration for images of bodybuilders with larger musculatures (all p  < .0001), indicating weaker or mixed responses. Adult Chinese men at higher risk of MD displayed biases in orienting and maintaining their visual attention toward images of bodybuilders with larger musculatures, and these biases facilitated their information processing. These results suggest that development of MD may be due in part to attentional biases associated with established negative self-schema of specific body information. These findings provide insight into understanding and identifying the cognitive characteristics of MD in an Asian population.

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

Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan

It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM), especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD) model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulationmore » is Embedded-Atom Method (EAM) potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.« less

Multi-Stage Convex Relaxation Methods for Machine Learning

DTIC Science & Technology

2013-03-01

Many problems in machine learning can be naturally formulated as non-convex optimization problems. However, such direct nonconvex formulations have...original nonconvex formulation. We will develop theoretical properties of this method and algorithmic consequences. Related convex and nonconvex machine learning methods will also be investigated.

24 CFR 3280.607 - Plumbing fixtures.

Code of Federal Regulations, 2014 CFR

2014-04-01

... two or more compartments, dishwashers, clothes washing machines, laundry tubs, bath tubs, and not less... for Safety Performance Specifications and Methods of Test for Safety Glazing Materials Used in...) Dishwashing machines. (i) A dishwashing machine shall not be directly connected to any waste piping, but shall...

Shock-induced transformations in crystalline RDX: a uniaxial constant-stress Hugoniostat molecular dynamics simulation study.

PubMed

Bedrov, Dmitry; Hooper, Justin B; Smith, Grant D; Sewell, Thomas D

2009-07-21

Molecular dynamics (MD) simulations of uniaxial shock compression along the [100] and [001] directions in the alpha polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine (alpha-RDX) have been conducted over a wide range of shock pressures using the uniaxial constant stress Hugoniostat method [Ravelo et al., Phys. Rev. B 70, 014103 (2004)]. We demonstrate that the Hugoniostat method is suitable for studying shock compression in atomic-scale models of energetic materials without the necessity to consider the extremely large simulation cells required for an explicit shock wave simulation. Specifically, direct comparison of results obtained using the Hugoniostat approach to those reported by Thompson and co-workers [Phys. Rev. B 78, 014107 (2008)] based on large-scale MD simulations of shocks using the shock front absorbing boundary condition (SFABC) approach indicates that Hugoniostat simulations of systems containing several thousand molecules reproduced the salient features observed in the SFABC simulations involving roughly a quarter-million molecules, namely, nucleation and growth of nanoscale shear bands for shocks propagating along the [100] direction and the polymorphic alpha-gamma phase transition for shocks directed along the [001] direction. The Hugoniostat simulations yielded predictions of the Hugoniot elastic limit for the [100] shock direction consistent with SFABC simulation results.

Water at silica/liquid water interfaces investigated by DFT-MD simulations

NASA Astrophysics Data System (ADS)

Gaigeot, Marie-Pierre

This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model.

PubMed

Frezzato, Diego; Saielli, Giacomo

2016-03-10

We have investigated the structural and dynamic properties of Xe dissolved in the ionic liquid crystal (ILC) phase of 1-hexadecyl-3-methylimidazolium nitrate using classical molecular dynamics (MD) simulations. Xe is found to be preferentially dissolved within the hydrophobic environment of the alkyl chains rather than in the ionic layers of the smectic phase. The structural parameters and the estimated local diffusion coefficients concerning the short-time motion of Xe are used to parametrize a theoretical model based on the Smoluchowski equation for the macroscopic dynamics across the smectic layers, a feature which cannot be directly obtained from the relatively short MD simulations. This protocol represents an efficient combination of computational and theoretical tools to obtain information on slow processes concerning the permeability and diffusivity of the xenon in smectic ILCs.

Ab initio calculation of thermodynamic potentials and entropies for superionic water

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

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

Ab initio calculation of thermodynamic potentials and entropies for superionic water

DOE PAGES

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

2016-02-25

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

Oropharyngeal dysphagia in myotonic dystrophy type 1: a systematic review.

PubMed

Pilz, Walmari; Baijens, Laura W J; Kremer, Bernd

2014-06-01

A systematic review was conducted to investigate the pathophysiology of and diagnostic procedures for oropharyngeal dysphagia in myotonic dystrophy (MD). The electronic databases Embase, PubMed, and The Cochrane Library were used. The search was limited to English, Dutch, French, German, Spanish, and Portuguese publications. Sixteen studies met the inclusion criteria. Two independent reviewers assessed the methodological quality of the included articles. Swallowing assessment tools, the corresponding protocols, the studies' outcome measurements, and main findings are summarized and presented. The body of literature on pathophysiology of swallowing in dysphagic patients with MD type 1 remains scant. The included studies are heterogeneous with respect to design and outcome measures and hence are not directly comparable. More importantly, most studies had methodological problems. These are discussed in detail and recommendations for further research on diagnostic examinations for swallowing disorders in patients with MD type 1 are provided.

Improving Paper Machine Efficiency/Productivity through On-line Control

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

Cyrus K Aidun

2007-08-31

This project involves implementing a new technology, microforming, in a headbox to produce an isotropic sheet with significant reductions in the MD/CD stiffness ratio (increasing CD specific STFI) and improved sheet uniformity. Microforming involves generating axial vorticity (i.e., swirl) prior to the converging nozzle of the headbox by retrofitting an existing tube block with swirl generation devices referred to as Vortigen system. The Vortigen system developed in this project is a retrofit technology to a hydraulic headbox tube block. The tubes in the tube block are re-designed to generate axial vorticity (or swirl) in the tubes. This type of flowmore » results in higher intensity small-scale turbulence in the forming jet at the slice. The net effect, as demonstrated in pilot and commercial trials, is improvement in formation and surface smoothness, lower MD/CD tensile ratio, and consequently, higher CD strength properties such as CD STFI, Ring Crush and tensile or breaking length. The objective of this project is to implement microforming by developing the retrofit technology for generation and on-line control of axial vorticity in the tubes to optimize turbulent scale and intensity, and consequently, fiber network structure properties in the sheet. This technology results in significant improvements in the performance and capital effectiveness of the paper machine (PM) for a fraction of the cost to replace a headbox. In this project we have developed and demonstrated the concept of generating axial vorticity to control the fiber orientation in the converging zone of the headbox, and to produce a sheet with isotropic fiber orientation. The technology developed here has been demonstrated in static form on several pilot trials and two series of commercial trials. The economic feasibility of this technology is based primarily on fiber savings in cases where a more isotropic fiber orientation can be used to reduce the basis weight of the product. Even a 5% decrease in basis weight will results in substantial savings covering the cost of a commercial retrofit in 6 months or less in a medium size machine. The project also resulted in significant amount of information on fiber orientation in turbulent flow and in a converging nozzle where the results can be used in other applications, such as formation of composite materials. Several MS and Ph.D. students and postdoctoral associates have been trained as part of this project.« less

75 FR 8465 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-25

... Administration (FAA), DOT. ACTION: Final rule. SUMMARY: We are adopting a new airworthiness directive (AD) for... frames at stations 883, 902, 924, 943, and 962, left and right sides, and corrective actions if necessary.... Department of Transportation, Docket Operations, M-30, West Building Ground Floor, Room W12-140, 1200 New...

Specific learning disability in mathematics: a comprehensive review.

PubMed

Soares, Neelkamal; Evans, Teresa; Patel, Dilip R

2018-01-01

Math skills are necessary for success in the childhood educational and future adult work environment. This article reviews the changing terminology for specific learning disabilities (SLD) in math and describes the emerging genetics and neuroimaging studies that relate to individuals with math disability (MD). It is important to maintain a developmental perspective on MD, as presentation changes with age, instruction, and the different models (educational and medical) of identification. Intervention requires a systematic approach to screening and remediation that has evolved with more evidence-based literature. Newer directions in behavioral, educational and novel interventions are described.

Specific learning disability in mathematics: a comprehensive review

PubMed Central

Evans, Teresa; Patel, Dilip R.

2018-01-01

Math skills are necessary for success in the childhood educational and future adult work environment. This article reviews the changing terminology for specific learning disabilities (SLD) in math and describes the emerging genetics and neuroimaging studies that relate to individuals with math disability (MD). It is important to maintain a developmental perspective on MD, as presentation changes with age, instruction, and the different models (educational and medical) of identification. Intervention requires a systematic approach to screening and remediation that has evolved with more evidence-based literature. Newer directions in behavioral, educational and novel interventions are described. PMID:29441282

The Role of Interleukin-6 in Lipopolysaccharide-Induced Weight Loss, Hypoglycemia and Fibrinogen Production, in Vivo

DTIC Science & Technology

1994-07-01

acute inflammation, since direct admin- Research Institute, Bethesda, MD 20614, USA. Address corespondence to: Dr G . Srssmann, Ouka America istration of...ELiSA, Romts e expresd W im x 10-MlO or mGio B-9 Sonay md ELISA. mpeeively. Nomal k-vels of IL.6 in WDFt mice we 0.02 :t 0.01 og&ud in ElISA. Mwe addkiod...pharmaceutical-grade antibody was used (a 6. Strassmann G , Fong M, Kenney JS, Jacob CO (1992) gift from Dr C.O. Jacob, Syntex, Palo Alto, CA). The Evidence for

Synergistic Moel of Organizational Structure.

ERIC Educational Resources Information Center

Wolfe, Richard O.

1985-01-01

Defines the concept of the synergistic model of organizational structure. The primary components of the model are cooperative action and job integration, which have as a direct result the increased energy in staff members using the model. (MD)

76 FR 6535 - Airworthiness Directives; The Boeing Company Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-07

.... FOR FURTHER INFORMATION CONTACT: William S. Bond, Aerospace Engineer, Propulsion Branch, ANM-140L, FAA..., contact William S. Bond, Aerospace Engineer, Propulsion Branch, ANM-140L, FAA, Los Angeles Aircraft...

Running accuracy analysis of a 3-RRR parallel kinematic machine considering the deformations of the links

NASA Astrophysics Data System (ADS)

Wang, Liping; Jiang, Yao; Li, Tiemin

2014-09-01

Parallel kinematic machines have drawn considerable attention and have been widely used in some special fields. However, high precision is still one of the challenges when they are used for advanced machine tools. One of the main reasons is that the kinematic chains of parallel kinematic machines are composed of elongated links that can easily suffer deformations, especially at high speeds and under heavy loads. A 3-RRR parallel kinematic machine is taken as a study object for investigating its accuracy with the consideration of the deformations of its links during the motion process. Based on the dynamic model constructed by the Newton-Euler method, all the inertia loads and constraint forces of the links are computed and their deformations are derived. Then the kinematic errors of the machine are derived with the consideration of the deformations of the links. Through further derivation, the accuracy of the machine is given in a simple explicit expression, which will be helpful to increase the calculating speed. The accuracy of this machine when following a selected circle path is simulated. The influences of magnitude of the maximum acceleration and external loads on the running accuracy of the machine are investigated. The results show that the external loads will deteriorate the accuracy of the machine tremendously when their direction coincides with the direction of the worst stiffness of the machine. The proposed method provides a solution for predicting the running accuracy of the parallel kinematic machines and can also be used in their design optimization as well as selection of suitable running parameters.

Direct construction of mesoscopic models from microscopic simulations

NASA Astrophysics Data System (ADS)

Lei, Huan; Caswell, Bruce; Karniadakis, George Em

2010-02-01

Starting from microscopic molecular-dynamics (MD) simulations of constrained Lennard-Jones (LJ) clusters (with constant radius of gyration Rg ), we construct two mesoscopic models [Langevin dynamics and dissipative particle dynamics (DPD)] by coarse graining the LJ clusters into single particles. Both static and dynamic properties of the coarse-grained models are investigated and compared with the MD results. The effective mean force field is computed as a function of the intercluster distance, and the corresponding potential scales linearly with the number of particles per cluster and the temperature. We verify that the mean force field can reproduce the equation of state of the atomistic systems within a wide density range but the radial distribution function only within the dilute and the semidilute regime. The friction force coefficients for both models are computed directly from the time-correlation function of the random force field of the microscopic system. For high density or a large cluster size the friction force is overestimated and the diffusivity underestimated due to the omission of many-body effects as a result of the assumed pairwise form of the coarse-grained force field. When the many-body effect is not as pronounced (e.g., smaller Rg or semidilute system), the DPD model can reproduce the dynamic properties of the MD system.

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance.

PubMed

Helmer, K G; Chou, M-C; Preciado, R I; Gimi, B; Rollins, N K; Song, A; Turner, J; Mori, S

2016-02-27

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables.

The Chemistry of Shocked High-energy Materials: Connecting Atomistic Simulations to Experiments

NASA Astrophysics Data System (ADS)

Islam, Md Mahbubul; Strachan, Alejandro

2017-06-01

A comprehensive atomistic-level understanding of the physics and chemistry of shocked high energy (HE) materials is crucial for designing safe and efficient explosives. Advances in the ultrafast spectroscopy and laser shocks enabled the study of shock-induced chemistry at extreme conditions occurring at picosecond timescales. Despite this progress experiments are not without limitations and do not enable a direct characterization of chemical reactions. At the same time, large-scale reactive molecular dynamics (MD) simulations are capable of providing description of the shocked-induced chemistry but the uncertainties resulting from the use of approximate descriptions of atomistic interactions remain poorly quantified. We use ReaxFF MD simulations to investigate the shock and temperature induced chemical decomposition mechanisms of polyvinyl nitrate, RDX, and nitromethane. The effect of various shock pressures on reaction initiation mechanisms is investigated for all three materials. We performed spectral analysis from atomistic velocities at different shock pressures to enable direct comparison with experiments. The simulations predict volume-increasing reactions at the shock-to-detonation transitions and the shock vs. particle velocity data are in good agreement with available experimental data. The ReaxFF MD simulations validated against experiments enabled prediction of reaction kinetics of shocked materials, and interpretation of experimental spectroscopy data via assignment of the spectral peaks to dictate various reaction pathways at extreme conditions.

75 FR 48955 - Arbitration Panel Decision Under the Randolph-Sheppard Act

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-12

... vending machine facility operated by a blind vendor at the USPS's Chicago Processing and Distribution... cafeteria operations are exempt from the Act and whether the vending machines operated by a private vendor at the Chicago Processing and Distribution Center are in direct competition with the vending machines...

Theoretical and experimental examination of SFG polarization analysis at acetonitrile-water solution surfaces.

PubMed

Saito, Kengo; Peng, Qiling; Qiao, Lin; Wang, Lin; Joutsuka, Tatsuya; Ishiyama, Tatsuya; Ye, Shen; Morita, Akihiro

2017-03-29

Sum frequency generation (SFG) spectroscopy is widely used to observe molecular orientation at interfaces through a combination of various types of polarization. The present work thoroughly examines the relation between the polarization dependence of SFG signals and the molecular orientation, by comparing SFG measurements and molecular dynamics (MD) simulations of acetonitrile/water solutions. The present SFG experiment and MD simulations yield quite consistent results on the ratios of χ (2) elements, supporting the reliability of both means. However, the subsequent polarization analysis tends to derive more upright tilt angles of acetonitrile than the direct MD calculations. The reasons for discrepancy are examined in terms of three issues; (i) anisotropy of the Raman tensor, (ii) cross-correlation, and (iii) orientational distribution. The analysis revealed that the issues (i) and (iii) are the main causes of errors in the conventional polarization analysis of SFG spectra. In methyl CH stretching, the anisotropy of Raman tensor cannot be estimated from the simple bond polarizability model. The neglect of the orientational distribution is shown to systematically underestimate the tilt angle of acetonitrile. Further refined use of polarization analysis in collaboration with MD simulations should be proposed.

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.

Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

NASA Astrophysics Data System (ADS)

Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kiabek

2015-06-01

We consider the ignition of a high-pressure gamma-phase of an explosive crystal of RDX which forms during overdriven shock initiation. Molecular dynamics (MD), with first-principles based or reactive force field based molecular potentials, provides a description of the chemistry as an extremely complex reaction network. The results of the molecular simulation is analyzed by sorting molecular product fragments into high and low molecular groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation, that has a single temperature and stress state for the mixture is used to represent the same RDX material and its chemistry. Each component in the continuum model has a corresponding Gibbs continuum potential, that are in turn inferred from molecular MD informed equation of state libraries such as CHEETAH, or are directly simulated by Monte Carlo MD simulations. Information about transport, kinetic rates and diffusion are derived from the MD simulation and the growth of a reactive hot spot in the RDX is studied with both simulations that mirror the other results to provide an essential, continuum/atomistic link. Supported by N000014-12-1-0555, subaward-36561937 (ONR).

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

Current activities and results of the Long Duration Exposure Facility Meteoroid and Debris Special Investigation Group

NASA Astrophysics Data System (ADS)

See, Thomas H.; Leago, Kimberly S.; Warren, Jack L.; Bernhard, Ronald P.; Zolensky, Michael E.

1994-03-01

Fiscal Year 1994 will bring to a close the initial investigative activities associated with the Long Duration Exposure Facility (LDEF). LDEF was a 14-faced spacecraft (i.e., 12-sided cylinder and two ends) which housed 54 different experimental packages in low-Earth orbit (LEO) from Apr. 1984 to Jan. 1990 (i.e., for approx. 5.75 years). Since LDEF's return, the Meteoroid & Debris Special Investigation Group (M&D SIG) has been examining various LDEF components in order to better understand and define the LEO particulate environment. Members of the M&D SIG at JSC in Houston, TX have been contributing to these studies by carefully examining and documenting all impact events found on LDEF's 6061-T6 aluminum Intercostals (i.e., one of the spacecraft's structural frame components). Unlike all other hardware on LDEF, the frame exposed significantly large surface areas of a single homogeneous material in all (i.e., 26) possible LDEF pointing directions. To date, 28 of the 68 Intercostals in the possession of the M&D SIG have been documented. This data, as well as similar information from various LDEF investigators, can be accessed through the M&D SIG Database which is maintained at JSC.

Current activities and results of the Long Duration Exposure Facility Meteoroid and Debris Special Investigation Group

NASA Technical Reports Server (NTRS)

See, Thomas H.; Leago, Kimberly S.; Warren, Jack L.; Bernhard, Ronald P.; Zolensky, Michael E.

1994-01-01

Fiscal Year 1994 will bring to a close the initial investigative activities associated with the Long Duration Exposure Facility (LDEF). LDEF was a 14-faced spacecraft (i.e., 12-sided cylinder and two ends) which housed 54 different experimental packages in low-Earth orbit (LEO) from Apr. 1984 to Jan. 1990 (i.e., for approx. 5.75 years). Since LDEF's return, the Meteoroid & Debris Special Investigation Group (M&D SIG) has been examining various LDEF components in order to better understand and define the LEO particulate environment. Members of the M&D SIG at JSC in Houston, TX have been contributing to these studies by carefully examining and documenting all impact events found on LDEF's 6061-T6 aluminum Intercostals (i.e., one of the spacecraft's structural frame components). Unlike all other hardware on LDEF, the frame exposed significantly large surface areas of a single homogeneous material in all (i.e., 26) possible LDEF pointing directions. To date, 28 of the 68 Intercostals in the possession of the M&D SIG have been documented. This data, as well as similar information from various LDEF investigators, can be accessed through the M&D SIG Database which is maintained at JSC.

Are there any upticks in federally employed women and minorities in STEM at the leading U.S. science agencies?

NASA Astrophysics Data System (ADS)

Young, A. H.; Carlis, D. L.; Melendez Alvira, D. J.

2017-12-01

Management Directive 715 (MD-715) requires each federal agency or bureau to report annually on the status of activities undertaken pursuant to its equal employment opportunity program under Title VII and the Rehabilitation Act. Each bureau's report must include a plan to identify steps it will take in the future to correct deficiencies or barriers identified in the preparation of their MD-715 report. This study evaluates MD-715 data for 2004-2016 from federal science agencies (NASA, NOAA, NIH, NSF, and DOE) to outline and assess any growth or declines in federally employed women and minorities working in the reported major occupation job series that center on Science, Technology, Engineering, and Mathematics (STEM). The study group is statistically compared to federally employed white male populations and likewise groups within the civilian labor force. The goal of this evaluation is to determine what (if any) factors and/or policies have led to upticks in the employment and advancements of women and minorities in STEM at each bureau and to highlight the details of the MD-715 reports that may have contributed to these successes.

Evaluation of a Tailored Direct-Mail Marketing Strategy for Recruiting the 19- to 23-Year-Old Market.

DTIC Science & Technology

1983-05-01

17AD-A12.9 860 EVALUATION OF A TAILORED DIRECT-MAIL MARKETING STRATEGY 1/ FOR RECRUITNG TH.U) WESAT INC ROCKVILLE MD K FERNANDES ET AL MAY 83 NPRDC...STANDARDS-1963-A EVALUATION OF A TAILORED DIRECT-MAIL MARKETING STRATEGY FOR RECRUITING THE 19- TO 23-YEAR-OLD MARKET APPRVEDFORPUBLIC RELE AnE [B...EVALUATION OF A TAILORED DIRECT-MAIL MARKETING STRATEGY FOR RECRUITING THE 19- TO 23-YEAR-OLD MARKET Kathleen Fernandes Navy Personnel Research and

Full-field local displacement analysis of two-sided paperboard

Treesearch

J.M. Considine; D.W. Vahey

2007-01-01

This report describes a method to examine full-field displacements of both sides of paperboard during tensile testing. Analysis showed out-of-plane shear behavior near the failures zones. The method was reliably used to examine out-of-plane shear in double notch shear specimens. Differences in shear behavior of machine direction and cross-machine direction specimens...

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.

Accurate Micro-Tool Manufacturing by Iterative Pulsed-Laser Ablation

NASA Astrophysics Data System (ADS)

Warhanek, Maximilian; Mayr, Josef; Dörig, Christian; Wegener, Konrad

2017-12-01

Iterative processing solutions, including multiple cycles of material removal and measurement, are capable of achieving higher geometric accuracy by compensating for most deviations manifesting directly on the workpiece. Remaining error sources are the measurement uncertainty and the repeatability of the material-removal process including clamping errors. Due to the lack of processing forces, process fluids and wear, pulsed-laser ablation has proven high repeatability and can be realized directly on a measuring machine. This work takes advantage of this possibility by implementing an iterative, laser-based correction process for profile deviations registered directly on an optical measurement machine. This way efficient iterative processing is enabled, which is precise, applicable for all tool materials including diamond and eliminates clamping errors. The concept is proven by a prototypical implementation on an industrial tool measurement machine and a nanosecond fibre laser. A number of measurements are performed on both the machine and the processed workpieces. Results show production deviations within 2 μm diameter tolerance.

Compassion and Curiosity - TCGA

Cancer.gov

William Kim, M.D., is motivated by two things: compassion and curiosity. Dr. Kim has taken these dual motivations and created a career in which he cares directly for patients and spearheads research that may lead to improved treatment options.

A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex.

PubMed

Tachikawa, Hiroto; Iyama, Tetsuji; Kato, Kohichi

2009-07-28

Direct ab initio molecular dynamics (MD) method has been applied to a benzophenone-water 1 : 1 complex Bp(H(2)O) and free benzophenone (Bp) to elucidate the effects of zero-point energy (ZPE) vibration and temperature on the absorption spectra of Bp(H(2)O). The n-pi transition of free-Bp (S(1) state) was blue-shifted by the interaction with a water molecule, whereas three pi-pi transitions (S(2), S(3) and S(4)) were red-shifted. The effects of the ZPE vibration and temperature of Bp(H(2)O) increased the intensity of the n-pi transition of Bp(H(2)O) and caused broadening of the pi-pi transitions. In case of the temperature effect, the intensity of n-pi transition increases with increasing temperature. The electronic states of Bp(H(2)O) were discussed on the basis of the theoretical results.

Function library programming to support B89 evaluation of Sheffield Apollo RS50 DCC (Direct Computer Control) CMM (Coordinate Measuring Machine)

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

Frank, R.N.

1990-02-28

The Inspection Shop at Lawrence Livermore Lab recently purchased a Sheffield Apollo RS50 Direct Computer Control Coordinate Measuring Machine. The performance of the machine was specified to conform to B89 standard which relies heavily upon using the measuring machine in its intended manner to verify its accuracy (rather than parametric tests). Although it would be possible to use the interactive measurement system to perform these tasks, a more thorough and efficient job can be done by creating Function Library programs for certain tasks which integrate Hewlett-Packard Basic 5.0 language and calls to proprietary analysis and machine control routines. This combinationmore » provides efficient use of the measuring machine with a minimum of keyboard input plus an analysis of the data with respect to the B89 Standard rather than a CMM analysis which would require subsequent interpretation. This paper discusses some characteristics of the Sheffield machine control and analysis software and my use of H-P Basic language to create automated measurement programs to support the B89 performance evaluation of the CMM. 1 ref.« less

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.

Understanding the colloidal dispersion stability of 1D and 2D materials: Perspectives from molecular simulations and theoretical modeling.

PubMed

Lin, Shangchao; Shih, Chih-Jen; Sresht, Vishnu; Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2017-06-01

The colloidal dispersion stability of 1D and 2D materials in the liquid phase is critical for scalable nano-manufacturing, chemical modification, composites production, and deployment as conductive inks or nanofluids. Here, we review recent computational and theoretical studies carried out by our group to model the dispersion stability of 1D and 2D materials, including single-walled carbon nanotubes, graphene, and graphene oxide in aqueous surfactant solutions or organic solvents. All-atomistic (AA) molecular dynamics (MD) simulations can probe the molecular level details of the adsorption morphology of surfactants and solvents around these materials, as well as quantify the interaction energy between the nanomaterials mediated by surfactants or solvents. Utilizing concepts from reaction kinetics and diffusion, one can directly predict the rate constants for the aggregation kinetics and dispersion life times using MD outputs. Furthermore, the use of coarse-grained (CG) MD simulations allows quantitative prediction of surfactant adsorption isotherms. Combined with the Poisson-Boltzmann equation, the Langmuir isotherm, and the DLVO theory, one can directly use CGMD outputs to: (i) predict electrostatic potentials around the nanomaterial, (ii) correlate surfactant surface coverages with surfactant concentrations in the bulk dispersion medium, and (iii) determine energy barriers against coagulation. Finally, we discuss challenges associated with studying emerging 2D materials, such as, hexagonal boron nitride (h-BN), phosphorene, and transition metal dichalcogenides (TMDCs), including molybdenum disulfide (MoS 2 ). An outlook is provided to address these challenges with plans to develop force-field parameters for MD simulations to enable predictive modeling of emerging 2D materials in the liquid phase. Copyright © 2016 Elsevier B.V. All rights reserved.

A local complement response by RPE causes early-stage macular degeneration

PubMed Central

Fernandez-Godino, Rosario; Garland, Donita L.; Pierce, Eric A.

2015-01-01

Inherited and age-related macular degenerations (AMDs) are important causes of vision loss. An early hallmark of these disorders is the formation of sub-retinal pigment epithelium (RPE) basal deposits. A role for the complement system in MDs was suggested by genetic association studies, but direct functional connections between alterations in the complement system and the pathogenesis of MD remain to be defined. We used primary RPE cells from a mouse model of inherited MD due to a p.R345W mutation in EGF-containing fibulin-like extracellular matrix protein 1 (EFEMP1) to investigate the role of the RPE in early MD pathogenesis. Efemp1R345W RPE cells recapitulate the basal deposit formation observed in vivo by producing sub-RPE deposits in vitro. The deposits share features with basal deposits, and their formation was mediated by EFEMP1R345W or complement component 3a (C3a), but not by complement component 5a (C5a). Increased activation of complement appears to occur in response to an abnormal extracellular matrix (ECM), generated by the mutant EFEMP1R345W protein and reduced ECM turnover due to inhibition of matrix metalloproteinase 2 by EFEMP1R345W and C3a. Increased production of C3a also stimulated the release of cytokines such as interleukin (IL)-6 and IL-1B, which appear to have a role in deposit formation, albeit downstream of C3a. These studies provide the first direct indication that complement components produced locally by the RPE are involved in the formation of basal deposits. Furthermore, these results suggest that C3a generated by RPE is a potential therapeutic target for the treatment of EFEMP1-associated MD as well as AMD. PMID:26199322

SU-G-201-09: Evaluation of a Novel Machine-Learning Algorithm for Permanent Prostate Brachytherapy Treatment Planning

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

Nicolae, A; Department of Physics, Ryerson University, Toronto, ON; Lu, L

Purpose: A novel, automated, algorithm for permanent prostate brachytherapy (PPB) treatment planning has been developed. The novel approach uses machine-learning (ML), a form of artificial intelligence, to substantially decrease planning time while simultaneously retaining the clinical intuition of plans created by radiation oncologists. This study seeks to compare the ML algorithm against expert-planned PPB plans to evaluate the equivalency of dosimetric and clinical plan quality. Methods: Plan features were computed from historical high-quality PPB treatments (N = 100) and stored in a relational database (RDB). The ML algorithm matched new PPB features to a highly similar case in the RDB;more » this initial plan configuration was then further optimized using a stochastic search algorithm. PPB pre-plans (N = 30) generated using the ML algorithm were compared to plan variants created by an expert dosimetrist (RT), and radiation oncologist (MD). Planning time and pre-plan dosimetry were evaluated using a one-way Student’s t-test and ANOVA, respectively (significance level = 0.05). Clinical implant quality was evaluated by expert PPB radiation oncologists as part of a qualitative study. Results: Average planning time was 0.44 ± 0.42 min compared to 17.88 ± 8.76 min for the ML algorithm and RT, respectively, a significant advantage [t(9), p = 0.01]. A post-hoc ANOVA [F(2,87) = 6.59, p = 0.002] using Tukey-Kramer criteria showed a significantly lower mean prostate V150% for the ML plans (52.9%) compared to the RT (57.3%), and MD (56.2%) plans. Preliminary qualitative study results indicate comparable clinical implant quality between RT and ML plans with a trend towards preference for ML plans. Conclusion: PPB pre-treatment plans highly comparable to those of an expert radiation oncologist can be created using a novel ML planning model. The use of an ML-based planning approach is expected to translate into improved PPB accessibility and plan uniformity.« less

Progression of Patterns (POP): A Machine Classifier Algorithm to Identify Glaucoma Progression in Visual Fields

PubMed Central

Goldbaum, Michael H.; Lee, Intae; Jang, Giljin; Balasubramanian, Madhusudhanan; Sample, Pamela A.; Weinreb, Robert N.; Liebmann, Jeffrey M.; Girkin, Christopher A.; Anderson, Douglas R.; Zangwill, Linda M.; Fredette, Marie-Josee; Jung, Tzyy-Ping; Medeiros, Felipe A.; Bowd, Christopher

2012-01-01

Purpose. We evaluated Progression of Patterns (POP) for its ability to identify progression of glaucomatous visual field (VF) defects. Methods. POP uses variational Bayesian independent component mixture model (VIM), a machine learning classifier (MLC) developed previously. VIM separated Swedish Interactive Thresholding Algorithm (SITA) VFs from a set of 2,085 normal and glaucomatous eyes into nine axes (VF patterns): seven glaucomatous. Stable glaucoma was simulated in a second set of 55 patient eyes with five VFs each, collected within four weeks. A third set of 628 eyes with 4,186 VFs (mean ± SD of 6.7 ± 1.7 VFs over 4.0 ± 1.4 years) was tested for progression. Tested eyes were placed into suspect and glaucoma categories at baseline, based on VFs and disk stereoscopic photographs; a subset of eyes had stereophotographic evidence of progressive glaucomatous optic neuropathy (PGON). Each sequence of fields was projected along seven VIM glaucoma axes. Linear regression (LR) slopes generated from projections onto each axis yielded a degree of confidence (DOC) that there was progression. At 95% specificity, progression cutoffs were established for POP, visual field index (VFI), and mean deviation (MD). Guided progression analysis (GPA) was also compared. Results. POP identified a statistically similar number of eyes (P > 0.05) as progressing compared with VFI, MD, and GPA in suspects (3.8%, 2.7%, 5.6%, and 2.9%, respectively), and more eyes than GPA (P = 0.01) in glaucoma (16.0%, 15.3%, 12.0%, and 7.3%, respectively), and more eyes than GPA (P = 0.05) in PGON eyes (26.3%, 23.7%, 27.6%, and 14.5%, respectively). Conclusions. POP, with its display of DOC of progression and its identification of progressing VF defect pattern, adds to the information available to the clinician for detecting VF progression. PMID:22786913

Insights from molecular dynamics simulations for computational protein design.

PubMed

Childers, Matthew Carter; Daggett, Valerie

2017-02-01

A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics. Here, we review how insights into protein dynamics derived from MD simulations have influenced the design of proteins. One of the greatest strengths of MD is its capacity to reveal information beyond what is available in the static structures deposited in the Protein Data Bank. In this regard simulations can be used to directly guide protein design by providing atomistic details of the dynamic molecular interactions contributing to protein stability and function. MD simulations can also be used as a virtual screening tool to rank, select, identify, and assess potential designs. MD is uniquely poised to inform protein design efforts where the application requires realistic models of protein dynamics and atomic level descriptions of the relationship between dynamics and function. Here, we review cases where MD simulations was used to modulate protein stability and protein function by providing information regarding the conformation(s), conformational transitions, interactions, and dynamics that govern stability and function. In addition, we discuss cases where conformations from protein folding/unfolding simulations have been exploited for protein design, yielding novel outcomes that could not be obtained from static structures.

Pneumoperitoneum pressures during pelvic laparoscopic surgery: a systematic review and meta-analysis.

PubMed

Bogani, Giorgio; Martinelli, Fabio; Ditto, Antonino; Chiappa, Valentina; Lorusso, Domenica; Ghezzi, Fabio; Raspagliesi, Francesco

2015-12-01

Growing evidence suggests that the level of pneumoperitoneal pressure is directly correlated with postoperative pain in patients undergoing laparoscopic procedures. However, only limited evidence is available in the field of gynaecologic surgery. Therefore, this study aimed to compare the effects of low (8mmHg), standard (12mmHg) and high (15mmHg) pneumoperitoneal pressures (LPP

Insights from molecular dynamics simulations for computational protein design

PubMed Central

Childers, Matthew Carter; Daggett, Valerie

2017-01-01

A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics. Here, we review how insights into protein dynamics derived from MD simulations have influenced the design of proteins. One of the greatest strengths of MD is its capacity to reveal information beyond what is available in the static structures deposited in the Protein Data Bank. In this regard simulations can be used to directly guide protein design by providing atomistic details of the dynamic molecular interactions contributing to protein stability and function. MD simulations can also be used as a virtual screening tool to rank, select, identify, and assess potential designs. MD is uniquely poised to inform protein design efforts where the application requires realistic models of protein dynamics and atomic level descriptions of the relationship between dynamics and function. Here, we review cases where MD simulations was used to modulate protein stability and protein function by providing information regarding the conformation(s), conformational transitions, interactions, and dynamics that govern stability and function. In addition, we discuss cases where conformations from protein folding/unfolding simulations have been exploited for protein design, yielding novel outcomes that could not be obtained from static structures. PMID:28239489

Do capuchin monkeys (Cebus apella) diagnose causal relations in the absence of a direct reward?

PubMed

Edwards, Brian J; Rottman, Benjamin M; Shankar, Maya; Betzler, Riana; Chituc, Vladimir; Rodriguez, Ricardo; Silva, Liara; Wibecan, Leah; Widness, Jane; Santos, Laurie R

2014-01-01

We adapted a method from developmental psychology to explore whether capuchin monkeys (Cebus apella) would place objects on a "blicket detector" machine to diagnose causal relations in the absence of a direct reward. Across five experiments, monkeys could place different objects on the machine and obtain evidence about the objects' causal properties based on whether each object "activated" the machine. In Experiments 1-3, monkeys received both audiovisual cues and a food reward whenever the machine activated. In these experiments, monkeys spontaneously placed objects on the machine and succeeded at discriminating various patterns of statistical evidence. In Experiments 4 and 5, we modified the procedure so that in the learning trials, monkeys received the audiovisual cues when the machine activated, but did not receive a food reward. In these experiments, monkeys failed to test novel objects in the absence of an immediate food reward, even when doing so could provide critical information about how to obtain a reward in future test trials in which the food reward delivery device was reattached. The present studies suggest that the gap between human and animal causal cognition may be in part a gap of motivation. Specifically, we propose that monkey causal learning is motivated by the desire to obtain a direct reward, and that unlike humans, monkeys do not engage in learning for learning's sake.

Do Capuchin Monkeys (Cebus apella) Diagnose Causal Relations in the Absence of a Direct Reward?

PubMed Central

Edwards, Brian J.; Rottman, Benjamin M.; Shankar, Maya; Betzler, Riana; Chituc, Vladimir; Rodriguez, Ricardo; Silva, Liara; Wibecan, Leah; Widness, Jane; Santos, Laurie R.

2014-01-01

We adapted a method from developmental psychology [1] to explore whether capuchin monkeys (Cebus apella) would place objects on a “blicket detector” machine to diagnose causal relations in the absence of a direct reward. Across five experiments, monkeys could place different objects on the machine and obtain evidence about the objects’ causal properties based on whether each object “activated” the machine. In Experiments 1–3, monkeys received both audiovisual cues and a food reward whenever the machine activated. In these experiments, monkeys spontaneously placed objects on the machine and succeeded at discriminating various patterns of statistical evidence. In Experiments 4 and 5, we modified the procedure so that in the learning trials, monkeys received the audiovisual cues when the machine activated, but did not receive a food reward. In these experiments, monkeys failed to test novel objects in the absence of an immediate food reward, even when doing so could provide critical information about how to obtain a reward in future test trials in which the food reward delivery device was reattached. The present studies suggest that the gap between human and animal causal cognition may be in part a gap of motivation. Specifically, we propose that monkey causal learning is motivated by the desire to obtain a direct reward, and that unlike humans, monkeys do not engage in learning for learning’s sake. PMID:24586347

78 FR 73739 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-09

...). SUMMARY: We propose to supersede Airworthiness Directives (ADs) 97-11- 07 and AD 99-18-23, which apply to all The Boeing Company Model MD-90- 30 airplanes. AD 97-11-07 and AD 99-18-23 currently require... for safe-life limited parts. Since we issued AD 97-11-07 and AD 99-18- 23, an analysis of data...

76 FR 430 - Airworthiness Directives; The Boeing Company Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-05

... (FAA), DOT. ACTION: Final rule. SUMMARY: We are adopting a new airworthiness directive (AD) for the... the hinge bearing lugs of the left and right sides of the center section ribs of the horizontal... cracks found on either the left or right (or in one case, both) sides of the center section ribs of the...

75 FR 60665 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-01

... proposed rulemaking (NPRM). SUMMARY: We propose to adopt a new airworthiness directive (AD) for all Model... for cracking on the hinge bearing lugs of the left and right sides of the center section ribs of the... results from reports of cracks found on either the left or right (or in one case, both) sides of the...

Representation of bidirectional ground motions for design spectra in building codes

USGS Publications Warehouse

Stewart, Jonathan P.; Abrahamson, Norman A.; Atkinson, Gail M.; Beker, Jack W.; Boore, David M.; Bozorgnia, Yousef; Campbell, Kenneth W.; Comartin, Craig D.; Idriss, I.M.; Lew, Marshall; Mehrain, Michael; Moehle, Jack P.; Naeim, Farzad; Sabol, Thomas A.

2011-01-01

The 2009 NEHRP Provisions modified the definition of horizontal ground motion from the geometric mean of spectral accelerations for two components to the peak response of a single lumped mass oscillator regardless of direction. These maximum-direction (MD) ground motions operate under the assumption that the dynamic properties of the structure (e.g., stiffness, strength) are identical in all directions. This assumption may be true for some in-plan symmetric structures, however, the response of most structures is dominated by modes of vibration along specific axes (e.g., longitudinal and transverse axes in a building), and often the dynamic properties (especially stiffness) along those axes are distinct. In order to achieve structural designs consistent with the collapse risk level given in the NEHRP documents, we argue that design spectra should be compatible with expected levels of ground motion along those principal response axes. The use of MD ground motions effectively assumes that the azimuth of maximum ground motion coincides with the directions of principal structural response. Because this is unlikely, design ground motions have lower probability of occurrence than intended, with significant societal costs. We recommend adjustments to make design ground motions compatible with target risk levels.

Unsupervised Gaussian Mixture-Model With Expectation Maximization for Detecting Glaucomatous Progression in Standard Automated Perimetry Visual Fields.

PubMed

Yousefi, Siamak; Balasubramanian, Madhusudhanan; Goldbaum, Michael H; Medeiros, Felipe A; Zangwill, Linda M; Weinreb, Robert N; Liebmann, Jeffrey M; Girkin, Christopher A; Bowd, Christopher

2016-05-01

To validate Gaussian mixture-model with expectation maximization (GEM) and variational Bayesian independent component analysis mixture-models (VIM) for detecting glaucomatous progression along visual field (VF) defect patterns (GEM-progression of patterns (POP) and VIM-POP). To compare GEM-POP and VIM-POP with other methods. GEM and VIM models separated cross-sectional abnormal VFs from 859 eyes and normal VFs from 1117 eyes into abnormal and normal clusters. Clusters were decomposed into independent axes. The confidence limit (CL) of stability was established for each axis with a set of 84 stable eyes. Sensitivity for detecting progression was assessed in a sample of 83 eyes with known progressive glaucomatous optic neuropathy (PGON). Eyes were classified as progressed if any defect pattern progressed beyond the CL of stability. Performance of GEM-POP and VIM-POP was compared to point-wise linear regression (PLR), permutation analysis of PLR (PoPLR), and linear regression (LR) of mean deviation (MD), and visual field index (VFI). Sensitivity and specificity for detecting glaucomatous VFs were 89.9% and 93.8%, respectively, for GEM and 93.0% and 97.0%, respectively, for VIM. Receiver operating characteristic (ROC) curve areas for classifying progressed eyes were 0.82 for VIM-POP, 0.86 for GEM-POP, 0.81 for PoPLR, 0.69 for LR of MD, and 0.76 for LR of VFI. GEM-POP was significantly more sensitive to PGON than PoPLR and linear regression of MD and VFI in our sample, while providing localized progression information. Detection of glaucomatous progression can be improved by assessing longitudinal changes in localized patterns of glaucomatous defect identified by unsupervised machine learning.

A Comprehensive Review of Permanent Magnet Transverse Flux Machines for Direct Drive Applications

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

Muljadi, Eduard; Husain, Tausif; Hasan, Iftekhar

The use of direct drive machines in renewable and industrial applications are increasing at a rapid rate. Transverse flux machines (TFM) are ideally suited for direct drive applications due to their high torque density. In this paper, a comprehensive review of the permanent magnet (PM) TFMs for direct drive applications is presented. The paper introduces TFMs and their operating principle and then reviews the different type of TFMs proposed in the literature. The TFMs are categorized according to the number of stator sides, types of stator cores and magnet arrangement in the rotor. The review covers different design topologies, materialsmore » used for manufacturing, structural and thermal analysis, modeling and design optimization and cogging torque minimization in TFMs. The paper also reviews various applications and comparisons for TFMs that have been presented in the literature.« less

Modelling of Mechanical Behavior at High Strain Rate of Ti-6al-4v Manufactured By Means of Direct Metal Laser Sintering Technique

NASA Astrophysics Data System (ADS)

Iannitti, Gianluca; Bonora, Nicola; Gentile, Domenico; Ruggiero, Andrew; Testa, Gabriel; Gubbioni, Simone

2017-06-01

In this work, the mechanical behavior of Ti-6Al-4V obtained by additive manufacturing technique was investigated, also considering the build direction. Dog-bone shaped specimens and Taylor cylinders were machined from rods manufactured by means of the EOSSINT M2 80 machine, based on Direct Metal Laser Sintering technique. Tensile tests were performed at strain rate ranging from 5E-4 s-1 to 1000 s-1 using an Instron electromechanical machine for quasistatic tests and a Direct-Tension Split Hopkinson Bar for dynamic tests. The mechanical strength of the material was described by a Johnson-Cook model modified to account for stress saturation occurring at high strain. Taylor cylinder tests and their corresponding numerical simulations were carried out in order to validate the constitutive model under a complex deformation path, high strain rates, and high temperatures.

Integrated modeling and analysis of the multiple electromechanical couplings for the direct driven feed system in machine tools

NASA Astrophysics Data System (ADS)

Yang, Xiaojun; Lu, Dun; Liu, Hui; Zhao, Wanhua

2018-06-01

The complicated electromechanical coupling phenomena due to different kinds of causes have significant influences on the dynamic precision of the direct driven feed system in machine tools. In this paper, a novel integrated modeling and analysis method of the multiple electromechanical couplings for the direct driven feed system in machine tools is presented. At first, four different kinds of electromechanical coupling phenomena in the direct driven feed system are analyzed systematically. Then a novel integrated modeling and analysis method of the electromechanical coupling which is influenced by multiple factors is put forward. In addition, the effects of multiple electromechanical couplings on the dynamic precision of the feed system and their main influencing factors are compared and discussed, respectively. Finally, the results of modeling and analysis are verified by the experiments. It finds out that multiple electromechanical coupling loops, which are overlapped and influenced by each other, are the main reasons of the displacement fluctuations in the direct driven feed system.

Pulsed, Hydraulic Coal-Mining Machine

NASA Technical Reports Server (NTRS)

Collins, Earl R., Jr.

1986-01-01

In proposed coal-cutting machine, piston forces water through nozzle, expelling pulsed jet that cuts into coal face. Spring-loaded piston reciprocates at end of travel to refill water chamber. Machine a onecylinder, two-cycle, internal-combustion engine, fueled by gasoline, diesel fuel, or hydrogen. Fuel converted more directly into mechanical energy of water jet.

The Machines Are Coming: Future Directions in Instructional Communication Research. Forum: The Future of Instructional Communication

ERIC Educational Resources Information Center

Edwards, Autumn; Edwards, Chad

2017-01-01

Educational encounters of the future (and increasingly, of the present) will involve a complex collaboration of human and machine intelligences and agents, partnering to enhance learning and growth. Increasingly, "students and instructors are not only talking 'through' machines, but also [talking] 'to them', and 'within them'" (Edwards…

Bypassing the Kohn-Sham equations with machine learning.

PubMed

Brockherde, Felix; Vogt, Leslie; Li, Li; Tuckerman, Mark E; Burke, Kieron; Müller, Klaus-Robert

2017-10-11

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing larger systems and/or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. We perform the first molecular dynamics simulation with a machine-learned density functional on malonaldehyde and are able to capture the intramolecular proton transfer process. Learning density models now allows the construction of accurate density functionals for realistic molecular systems.Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

High pressure water jet mining machine

DOEpatents

Barker, Clark R.

1981-05-05

A high pressure water jet mining machine for the longwall mining of coal is described. The machine is generally in the shape of a plowshare and is advanced in the direction in which the coal is cut. The machine has mounted thereon a plurality of nozzle modules each containing a high pressure water jet nozzle disposed to oscillate in a particular plane. The nozzle modules are oriented to cut in vertical and horizontal planes on the leading edge of the machine and the coal so cut is cleaved off by the wedge-shaped body.

An analytical bond-order potential for carbon

DOE PAGES

Zhou, Xiaowang; Ward, Donald K.; Foster, Michael E.

2015-05-27

Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, themore » potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. The potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. An unlimited number of structures not included in the potential parameterization are encountered, thus the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We also demonstrate that our potential reasonably captures the property trends of important carbon phases. As a result, stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure.« less

Natural resistance to Meningococcal Disease related to CFH loci: Meta-analysis of genome-wide association studies.

PubMed

Martinón-Torres, Federico; Png, Eileen; Khor, Chiea Chuen; Davila, Sonia; Wright, Victoria J; Sim, Kar Seng; Vega, Ana; Fachal, Laura; Inwald, David; Nadel, Simon; Carrol, Enitan D; Martinón-Torres, Nazareth; Alonso, Sonia Marcos; Carracedo, Angel; Morteruel, Elvira; López-Bayón, Julio; Torre, Andrés Concha; Monge, Cristina Calvo; de Aguilar, Pilar Azcón González; Torné, Elisabeth Esteban; Martínez-Padilla, María Del Carmen; Martinón-Sánchez, José María; Levin, Michael; Hibberd, Martin L; Salas, Antonio

2016-11-02

Meningococcal disease (MD) remains an important infectious cause of life threatening infection in both industrialized and resource poor countries. Genetic factors influence both occurrence and severity of presentation, but the genes responsible are largely unknown. We performed a genome-wide association study (GWAS) examining 5,440,063 SNPs in 422 Spanish MD patients and 910 controls. We then performed a meta-analysis of the Spanish GWAS with GWAS data from the United Kingdom (combined cohorts: 897 cases and 5,613 controls; 4,898,259 SNPs). The meta-analysis identified strong evidence of association (P-value ≤ 5 × 10 -8 ) in 20 variants located at the CFH gene. SNP rs193053835 showed the most significant protective effect (Odds Ratio (OR) = 0.62, 95% confidence interval (C.I.) = 0.52-0.73; P-value = 9.62 × 10 -9 ). Five other variants had been previously reported to be associated with susceptibility to MD, including the missense SNP rs1065489 (OR = 0.64, 95% C.I.) = 0.55-0.76, P-value = 3.25 × 10 -8 ). Theoretical predictions point to a functional effect of rs1065489, which may be directly responsible for protection against MD. Our study confirms the association of CFH with susceptibility to MD and strengthens the importance of this link in understanding pathogenesis of the disease.

An analytical bond-order potential for carbon.

PubMed

Zhou, X W; Ward, D K; Foster, M E

2015-09-05

Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. Most importantly, the potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. Because an unlimited number of structures not included in the potential parameterization are encountered, the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We demonstrate that our potential reasonably captures the property trends of important carbon phases. Stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure. © 2015 Wiley Periodicals, Inc.

48 CFR 3023.1002 - Applicability.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 7 2010-10-01 2010-10-01 false Applicability. 3023.1002 Section 3023.1002 Federal Acquisition Regulations System DEPARTMENT OF HOMELAND SECURITY, HOMELAND... 3023.1002 Applicability. DHS MD 5110, Environmental Compliance, provides guidance and direction for...

Lung cancer - non-small cell

MedlinePlus

... do develop lung cancer. Research shows that smoking marijuana may help cancer cells grow. But there is no direct link ... LoCicero, MD, private practice specializing in Hematology and Medical Oncology, Longsteet Cancer Center, Gainesville, GA. Review provided by VeriMed Healthcare ...

Direct Machining of Low-Loss THz Waveguide Components With an RF Choke.

PubMed

Lewis, Samantha M; Nanni, Emilio A; Temkin, Richard J

2014-12-01

We present results for the successful fabrication of low-loss THz metallic waveguide components using direct machining with a CNC end mill. The approach uses a split-block machining process with the addition of an RF choke running parallel to the waveguide. The choke greatly reduces coupling to the parasitic mode of the parallel-plate waveguide produced by the split-block. This method has demonstrated loss as low as 0.2 dB/cm at 280 GHz for a copper WR-3 waveguide. It has also been used in the fabrication of 3 and 10 dB directional couplers in brass, demonstrating excellent agreement with design simulations from 240-260 GHz. The method may be adapted to structures with features on the order of 200 μm.

Use of the Richtmyer-Meshkov Instability to Infer Yield Stress at High-Energy Densities

NASA Astrophysics Data System (ADS)

Dimonte, Guy; Terrones, G.; Cherne, F. J.; Germann, T. C.; Dupont, V.; Kadau, K.; Buttler, W. T.; Oro, D. M.; Morris, C.; Preston, D. L.

2011-12-01

We use the Richtmyer-Meshkov instability (RMI) at a metal-gas interface to infer the metal’s yield stress (Y) under shock loading and release. We first model how Y stabilizes the RMI using hydrodynamics simulations with a perfectly plastic constitutive relation for copper (Cu). The model is then tested with molecular dynamics (MD) of crystalline Cu by comparing the inferred Y from RMI simulations with direct stress-strain calculations, both with MD at the same conditions. Finally, new RMI experiments with solid Cu validate our simulation-based model and infer Y˜0.47GPa for a 36 GPa shock.

Strong-Isospin-Breaking Correction to the Muon Anomalous Magnetic Moment from Lattice QCD at the Physical Point

NASA Astrophysics Data System (ADS)

Chakraborty, B.; Davies, C. T. H.; Detar, C.; El-Khadra, A. X.; Gámiz, E.; Gottlieb, Steven; Hatton, D.; Koponen, J.; Kronfeld, A. S.; Laiho, J.; Lepage, G. P.; Liu, Yuzhi; MacKenzie, P. B.; McNeile, C.; Neil, E. T.; Simone, J. N.; Sugar, R.; Toussaint, D.; van de Water, R. S.; Vaquero, A.; Fermilab Lattice, Hpqcd,; Milc Collaborations

2018-04-01

All lattice-QCD calculations of the hadronic-vacuum-polarization contribution to the muon's anomalous magnetic moment to date have been performed with degenerate up- and down-quark masses. Here we calculate directly the strong-isospin-breaking correction to aμHVP for the first time with physical values of mu and md and dynamical u , d , s , and c quarks, thereby removing this important source of systematic uncertainty. We obtain a relative shift to be applied to lattice-QCD results obtained with degenerate light-quark masses of δ aμHVP ,mu≠md=+1.5 (7 )% , in agreement with estimates from phenomenology.

Effect of ionization on the oxidation kinetics of aluminum nanoparticles

NASA Astrophysics Data System (ADS)

Zheng, Yao-Ting; He, Min; Cheng, Guang-xu; Zhang, Zaoxiao; Xuan, Fu-Zhen; Wang, Zhengdong

2018-03-01

Molecular dynamics simulation (MD) of the observed stepwise oxidation of core-shell structured Al/Al2O3 nanoparticles is presented. Different from the metal ion hopping process in the Cabrera-Mott model, which is assumed to occur only at a certain distance from the oxide layer, the MD simulation shows that Al atoms jump over various interfacial gaps directly under the thermal driving force. The energy barrier for Al ionization is found to be increased along with the enlargement of interfacial gap. A mechanism of competition between thermal driving force and ionization potential barrier is proposed in the interpretation of stepwise oxidation behavior.

The Underappreciated Doctors of The American Civil Rights Movement. Part I: Theodore Roosevelt Mason Howard, MD.

PubMed

deShazo, Richard D; Parker, Sara B

2017-07-01

During the fight to end segregation in the United States, most of the 25 or so black physicians who had not already left Mississippi took risks to become active in civil rights locally and nationally. One of the first was T.R.M. Howard, MD, whose life story is both an encouragement and warning for today's physicians. Howard, the protégé of a white Adventist physician, became active in civil rights during medical school. While serving as chief surgeon of the all-black hospital in Mississippi, he formed his own civil rights organization in 1951 and worked to solve the shootings of 2 of its members, George Lee and Gus Courts, and the murder of Emmett Till in 1955. His reports of these events and collaborations with other civil rights icons helped trigger the modern civil rights movement. At the same time, he became a nationally known proponent of abortion rights and then fled to Chicago in 1956, after arming his Delta mansion with long guns and a Thompson machine gun. Howard will be remembered for many things, including his activism for the social determinants of health as president of the National Medical Association. Copyright © 2017 Southern Society for Clinical Investigation. Published by Elsevier Inc. All rights reserved.

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

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

30 CFR 48.27 - Training of miners assigned to a task in which they have had no previous experience; minimum...

Code of Federal Regulations, 2012 CFR

2012-07-01

..., drilling machine operators, haulage and conveyor systems operators, ground control machine operators, AMS... practice in the assigned tasks, and the performance of work duties at times or places where production is..., while under direct and immediate supervision and production is in progress, operation of the machine or...

30 CFR 48.27 - Training of miners assigned to a task in which they have had no previous experience; minimum...

Code of Federal Regulations, 2011 CFR

2011-07-01

..., drilling machine operators, haulage and conveyor systems operators, ground control machine operators, AMS... practice in the assigned tasks, and the performance of work duties at times or places where production is..., while under direct and immediate supervision and production is in progress, operation of the machine or...

30 CFR 48.27 - Training of miners assigned to a task in which they have had no previous experience; minimum...

Code of Federal Regulations, 2014 CFR

2014-07-01

..., drilling machine operators, haulage and conveyor systems operators, ground control machine operators, AMS... practice in the assigned tasks, and the performance of work duties at times or places where production is..., while under direct and immediate supervision and production is in progress, operation of the machine or...

30 CFR 48.27 - Training of miners assigned to a task in which they have had no previous experience; minimum...

Code of Federal Regulations, 2013 CFR

2013-07-01

..., drilling machine operators, haulage and conveyor systems operators, ground control machine operators, AMS... practice in the assigned tasks, and the performance of work duties at times or places where production is..., while under direct and immediate supervision and production is in progress, operation of the machine or...

Technology of machine tools. Volume 1. Executive summary

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

Sutton, G.P.

1980-10-01

The Machine Tool Task Force (MTTF) was formed to characterize the state of the art of machine tool technology and to identify promising future directions of this technology. This volume is one of a five-volume series that presents the MTTF findings; reports on various areas of the technology were contributed by experts in those areas.

NASA Webb Mirror is 'CIAF' and Sound

NASA Image and Video Library

2017-12-08

A James Webb Space Telescope flight spare primary mirror segment is loaded onto the CMM (Configuration Measurement Machine) at the CIAF (Calibration, Integration and Alignment Facility) at NASA's Goddard Space Flight Center in Greenbelt, Md. The CMM is used for precision measurements of the mirrors. These precision measurements must be accurate to 0.1 microns or 1/400th the thickness of a human hair. Image credit: NASA/Goddard/Chris Gunn NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

The Physics and Physical Chemistry of Molecular Machines.

PubMed

Astumian, R Dean; Mukherjee, Shayantani; Warshel, Arieh

2016-06-17

The concept of a "power stroke"-a free-energy releasing conformational change-appears in almost every textbook that deals with the molecular details of muscle, the flagellar rotor, and many other biomolecular machines. Here, it is shown by using the constraints of microscopic reversibility that the power stroke model is incorrect as an explanation of how chemical energy is used by a molecular machine to do mechanical work. Instead, chemically driven molecular machines operating under thermodynamic constraints imposed by the reactant and product concentrations in the bulk function as information ratchets in which the directionality and stopping torque or stopping force are controlled entirely by the gating of the chemical reaction that provides the fuel for the machine. The gating of the chemical free energy occurs through chemical state dependent conformational changes of the molecular machine that, in turn, are capable of generating directional mechanical motions. In strong contrast to this general conclusion for molecular machines driven by catalysis of a chemical reaction, a power stroke may be (and often is) an essential component for a molecular machine driven by external modulation of pH or redox potential or by light. This difference between optical and chemical driving properties arises from the fundamental symmetry difference between the physics of optical processes, governed by the Bose-Einstein relations, and the constraints of microscopic reversibility for thermally activated processes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

NASA Astrophysics Data System (ADS)

Thompson, Aidan

2013-06-01

Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we examine the effect of reaction rates on shock direction, fuel oil fraction, and crystal/fuel oil/void microstructural arrangement. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Dept. of Energy's National Nuclear Security Admin. under contract DEAC0494AL85000.

36 CFR § 1223.4 - What publications are incorporated by reference in this part?

Code of Federal Regulations, 2013 CFR

2013-07-01

..., College Park, MD 20740-6001, phone number (301) 837-3415, and is available from the sources listed below..., 20528, phone number, (202) 245-2499. (1) Federal Continuity Directive 1 (“FCD 1”): Federal Executive...

36 CFR 1223.4 - What publications are incorporated by reference in this part?

Code of Federal Regulations, 2011 CFR

2011-07-01

..., College Park, MD 20740-6001, phone number (301) 837-3415, and is available from the sources listed below..., 20528, phone number, (202) 245-2499. (1) Federal Continuity Directive 1 (“FCD 1”): Federal Executive...

36 CFR 1223.4 - What publications are incorporated by reference in this part?

Code of Federal Regulations, 2014 CFR

2014-07-01

..., College Park, MD 20740-6001, phone number (301) 837-3415, and is available from the sources listed below..., 20528, phone number, (202) 245-2499. (1) Federal Continuity Directive 1 (“FCD 1”): Federal Executive...

36 CFR 1223.4 - What publications are incorporated by reference in this part?

Code of Federal Regulations, 2012 CFR

2012-07-01

..., College Park, MD 20740-6001, phone number (301) 837-3415, and is available from the sources listed below..., 20528, phone number, (202) 245-2499. (1) Federal Continuity Directive 1 (“FCD 1”): Federal Executive...

Motion Simulation Analysis of Rail Weld CNC Fine Milling Machine

NASA Astrophysics Data System (ADS)

Mao, Huajie; Shu, Min; Li, Chao; Zhang, Baojun

CNC fine milling machine is a new advanced equipment of rail weld precision machining with high precision, high efficiency, low environmental pollution and other technical advantages. The motion performance of this machine directly affects its machining accuracy and stability, which makes it an important consideration for its design. Based on the design drawings, this article completed 3D modeling of 60mm/kg rail weld CNC fine milling machine by using Solidworks. After that, the geometry was imported into Adams to finish the motion simulation analysis. The displacement, velocity, angular velocity and some other kinematical parameters curves of the main components were obtained in the post-processing and these are the scientific basis for the design and development for this machine.

Standard guidelines of care: CO2 laser for removal of benign skin lesions and resurfacing.

PubMed

Krupashankar, D S

2008-01-01

Resurfacing is a treatment to remove acne and chicken pox scars, and changes in the skin due to ageing. MACHINES: Both ablative and nonablative lasers are available for use. CO 2 laser is the gold standard in ablative lasers. Detailed knowledge of the machines is essential. INDICATIONS FOR CO 2 LASER: Therapeutic indications: Actinic and seborrheic keratosis, warts, moles, skin tags, epidermal and dermal nevi, vitiligo blister and punch grafting, rhinophyma, sebaceous hyperplasia, xanthelasma, syringomas, actinic cheilitis angiofibroma, scar treatment, keloid, skin cancer, neurofibroma and diffuse actinic keratoses. CO 2 laser is not recommended for the removal of tattoos. AESTHETIC INDICATIONS: Resurfacing for acne, chicken pox and surgical scars, periorbital and perioral wrinkles, photo ageing changes, facial resurfacing. PHYSICIANS' QUALIFICATIONS: Any qualified dermatologist (DVD or MD) may practice CO 2 laser. The dermatologist should possess postgraduate qualification in dermatology and should have had specific hands-on training in lasers either during postgraduation or later at a facility which routinely performs laser procedures under a competent dermatologist/plastic surgeon, who has experience and training in using lasers. For the use of CO 2 lasers for benign growths, a full day workshop is adequate. As parameters may vary in different machines, specific training with the available machine at either the manufacturer's facility or at another centre using the machine is recommended. CO 2 lasers can be used in the dermatologist's minor procedure room for the above indications. However, when used for full-face resurfacing, the hospital operation theatre or day care facility with immediate access to emergency medical care is essential. Smoke evacuator is mandatory. Detailed counseling with respect to the treatment, desired effects, possible postoperative complications, should be discussed with the patient. The patient should be provided brochures to study and also given adequate opportunity to seek information. Detailed consent forms need to be completed by the patients. Consent forms should include information on the machine used; possible postoperative course expected and postoperative complications. Preoperative photography should be carried out in all cases of resurfacing. Choice of the machine and the parameters depends on the site, type of lesion, result needed, and the physician's experience. Localized lesions can be treated under eutectic mixture of local anesthesia (EMLA) cream anesthesia or local infiltration anesthesia. Full-face resurfacing can be performed under general anesthesia. Proper postoperative care is important to avoid complications.

Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation

PubMed Central

Shibuta, Yasushi; Oguchi, Kanae; Takaki, Tomohiro; Ohno, Munekazu

2015-01-01

Homogeneous nucleation from an undercooled iron melt is investigated by the statistical sampling of million-atom molecular dynamics (MD) simulations performed on a graphics processing unit (GPU). Fifty independent instances of isothermal MD calculations with one million atoms in a quasi-two-dimensional cell over a nanosecond reveal that the nucleation rate and the incubation time of nucleation as functions of temperature have characteristic shapes with a nose at the critical temperature. This indicates that thermally activated homogeneous nucleation occurs spontaneously in MD simulations without any inducing factor, whereas most previous studies have employed factors such as pressure, surface effect, and continuous cooling to induce nucleation. Moreover, further calculations over ten nanoseconds capture the microstructure evolution on the order of tens of nanometers from the atomistic viewpoint and the grain growth exponent is directly estimated. Our novel approach based on the concept of “melting pots in a supercomputer” is opening a new phase in computational metallurgy with the aid of rapid advances in computational environments. PMID:26311304

Methane emissions from Alaska Arctic tundra - An assessment of local spatial variability

NASA Technical Reports Server (NTRS)

Morrissey, L. A.; Livingston, G. P.

1992-01-01

The findings of an extensive midsummer survey of CH4 emissions measurements representing the Alaska Arctic tundra are presented. Variability in rates of emissions was similar in magnitude on local and regional scales, ranging from 0 to 286.5 mg/sq m/d overall and often varying across two orders of magnitude within 0.5 m distances. Primary control on rates of emission was determined by the substrate and position of the water table relative to the surface. Emission rates in the Arctic Foothills ranged from 0.2 mg/sq m/d for tussock tundra to 55.53 mg/sq m/d over wet meadows. Plant-mediated release of CH4 to the atmosphere was directly proportional to green leaf area and represented 92-98 percent of the total emission rates over vegetated sites. The results suggest the current published emission rates may have overestimated the contribution of boreal ecosystems to the global CH4 budget by several fold.

[Global lessons of Minamata disease--a man's worth].

PubMed

Harada, Masazumi

2009-02-01

Minamata disease (MD) was first recognized in May 1956. Its first recognized victims were 3 and 5 years old children. Environmental contamination most rapidly and seriously affected the physiologically and socially weak among the residents. Methylmercury (MeHg) had accumulated in fishes and shellfishes and those who ate them had been poisoning with it. MD is an indirect poisoning by MeHg through the food chain as a result of environmental contamination, and is the first known disease to cause abnormalities in the fetus due to a toxic substances passing through the placenta. In 1962 MeHg poisoning through the placenta was found for the first time in the world. It used to be considered that poisoning was caused by direct exposure to a toxic substance, and that toxic substances did not pass the placenta. MD had implications in various fields. Namely it also stirred up legal, ethical, and eugenic arguments concerning fetal protection. Also man thought about a man's worth.

Adaptive strategies for reading with a forced retinal location.

PubMed

Lingnau, Angelika; Schwarzbach, Jens; Vorberg, Dirk

2008-05-19

Forcing normal-sighted participants to use a distinct parafoveal retinal location for reading, we studied which part of the visual field is best suited to take over functions of the fovea during early stages of macular degeneration (MD). A region to the right of fixation lead to best reading performance and most natural gaze behavior, whereas reading performance was severely impaired when a region to the left or below fixation had to be used. An analysis of the underlying oculomotor behavior revealed that practice effects were accompanied by a larger number of saccades in text direction and decreased fixation durations, whereas no adjustment of saccade amplitudes was observed. We provide an explanation for the observed performance differences at different retinal locations based on the interplay of attention and eye movements. Our findings have important implications for the development of training methods for MD patients targeted at reading, suggesting that it would be beneficial for MD patients to use a region to the right of their central scotoma.

Collective degrees of freedom involved in absorption and desorption of surfactant molecules in spherical non-ionic micelles

NASA Astrophysics Data System (ADS)

Ahn, Yong Nam; Mohan, Gunjan; Kopelevich, Dmitry I.

2012-10-01

Dynamics of absorption and desorption of a surfactant monomer into and out of a spherical non-ionic micelle is investigated by coarse-grained molecular dynamics (MD) simulations. It is shown that these processes involve a complex interplay between the micellar structure and the monomer configuration. A quantitative model for collective dynamics of these degrees of freedom is developed. This is accomplished by reconstructing a multi-dimensional free energy landscape of the surfactant-micelle system using constrained MD simulations in which the distance between the micellar and monomer centers of mass is held constant. Results of this analysis are verified by direct (unconstrained) MD simulations of surfactant absorption in the micelle. It is demonstrated that the system dynamics is likely to deviate from the minimum energy path on the energy landscape. These deviations create an energy barrier for the monomer absorption and increase an existing barrier for the monomer desorption. A reduced Fokker-Planck equation is proposed to model these effects.

Statistical machine translation for biomedical text: are we there yet?

PubMed

Wu, Cuijun; Xia, Fei; Deleger, Louise; Solti, Imre

2011-01-01

In our paper we addressed the research question: "Has machine translation achieved sufficiently high quality to translate PubMed titles for patients?". We analyzed statistical machine translation output for six foreign language - English translation pairs (bi-directionally). We built a high performing in-house system and evaluated its output for each translation pair on large scale both with automated BLEU scores and human judgment. In addition to the in-house system, we also evaluated Google Translate's performance specifically within the biomedical domain. We report high performance for German, French and Spanish -- English bi-directional translation pairs for both Google Translate and our system.

A Directed Acyclic Graph-Large Margin Distribution Machine Model for Music Symbol Classification

PubMed Central

Wen, Cuihong; Zhang, Jing; Rebelo, Ana; Cheng, Fanyong

2016-01-01

Optical Music Recognition (OMR) has received increasing attention in recent years. In this paper, we propose a classifier based on a new method named Directed Acyclic Graph-Large margin Distribution Machine (DAG-LDM). The DAG-LDM is an improvement of the Large margin Distribution Machine (LDM), which is a binary classifier that optimizes the margin distribution by maximizing the margin mean and minimizing the margin variance simultaneously. We modify the LDM to the DAG-LDM to solve the multi-class music symbol classification problem. Tests are conducted on more than 10000 music symbol images, obtained from handwritten and printed images of music scores. The proposed method provides superior classification capability and achieves much higher classification accuracy than the state-of-the-art algorithms such as Support Vector Machines (SVMs) and Neural Networks (NNs). PMID:26985826

A Directed Acyclic Graph-Large Margin Distribution Machine Model for Music Symbol Classification.

PubMed

Wen, Cuihong; Zhang, Jing; Rebelo, Ana; Cheng, Fanyong

2016-01-01

Optical Music Recognition (OMR) has received increasing attention in recent years. In this paper, we propose a classifier based on a new method named Directed Acyclic Graph-Large margin Distribution Machine (DAG-LDM). The DAG-LDM is an improvement of the Large margin Distribution Machine (LDM), which is a binary classifier that optimizes the margin distribution by maximizing the margin mean and minimizing the margin variance simultaneously. We modify the LDM to the DAG-LDM to solve the multi-class music symbol classification problem. Tests are conducted on more than 10000 music symbol images, obtained from handwritten and printed images of music scores. The proposed method provides superior classification capability and achieves much higher classification accuracy than the state-of-the-art algorithms such as Support Vector Machines (SVMs) and Neural Networks (NNs).

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance

PubMed Central

Helmer, K. G.; Chou, M-C.; Preciado, R. I.; Gimi, B.; Rollins, N. K.; Song, A.; Turner, J.; Mori, S.

2016-01-01

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables. PMID:27350723

[3D printing in health care facilities: What legislation in France?].

PubMed

Montmartin, M; Meyer, C; Euvrard, E; Pazart, L; Weber, E; Benassarou, M

2015-11-01

Health care facilities more and more use 3D printing, including making their own medical devices (MDs). However, production and marketing of MDs are regulated. The goal of our work was to clarify what is the current French regulation that should be applied concerning the production of custom-made MDs produced by 3D printing in a health care facility. MDs consist of all devices used for diagnosis, prevention, or treatment of diseases in patients. Prototypes and anatomic models are not considered as MDs and no specific laws apply to them. Cutting guides, splints, osteosynthesis plates or prosthesis are MDs. In order to become a MD manufacturer in France, a health care facility has to follow the requirements of the 93/42/CEE directive. In addition, custom-made 3D-printed MDs must follow the annex VIII of the directive. This needs the writing of a declaration of conformity and the respect of the essential requirements (proving that a MD is secure and conform to what is expected), the procedure has to be qualified, a risk analysis and a control of the biocompatibility of the material have to be fulfilled. The documents proving that these rules have been respected have to be available. Becoming a regulatory manufacturer of MD in France is possible for a health care facility but the specifications have to be respected. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

Identification of the protein folding transition state from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Muff, S.; Caflisch, A.

2009-03-01

The rate of protein folding is governed by the transition state so that a detailed characterization of its structure is essential for understanding the folding process. In vitro experiments have provided a coarse-grained description of the folding transition state ensemble (TSE) of small proteins. Atomistic details could be obtained by molecular dynamics (MD) simulations but it is not straightforward to extract the TSE directly from the MD trajectories, even for small peptides. Here, the structures in the TSE are isolated by the cut-based free-energy profile (cFEP) using the network whose nodes and links are configurations sampled by MD and direct transitions among them, respectively. The cFEP is a barrier-preserving projection that does not require arbitrarily chosen progress variables. First, a simple two-dimensional free-energy surface is used to illustrate the successful determination of the TSE by the cFEP approach and to explain the difficulty in defining boundary conditions of the Markov state model for an entropically stabilized free-energy minimum. The cFEP is then used to extract the TSE of a β-sheet peptide with a complex free-energy surface containing multiple basins and an entropic region. In contrast, Markov state models with boundary conditions defined by projected variables and conventional histogram-based free-energy profiles are not able to identify the TSE of the β-sheet peptide.

Performance and Fouling Study of Asymmetric PVDF Membrane Applied in the Concentration of Organic Fertilizer by Direct Contact Membrane Distillation (DCMD)

PubMed Central

Liu, Yanfei; Bao, Chenghuan; Zhang, Jifei; Yang, Xing

2018-01-01

This study proposes using membrane distillation (MD) as an alternative to the conventional multi-stage flushing (MSF) process to concentrate a semi-product of organic fertilizer. By applying a unique asymmetric polyvinylidene fluoride (PVDF) membrane, which was specifically designed for MD applications using a nonsolvent thermally induced phase separation (NTIPS) method, the direct contact membrane distillation (DCMD) performance was investigated in terms of its sustainability in permeation flux, fouling resistance, and anti-wetting properties. It was found that the permeation flux increased with increasing flow rate, while the top-surface facing feed mode was the preferred orientation to achieve 25% higher flux than the bottom-surface facing feed mode. Compared to the commercial polytetrafluoroethylene (PTFE) membrane, the asymmetric PVDF membrane exhibited excellent anti-fouling and sustainable flux, with less than 8% flux decline in a 15 h continuous operation, i.e., flux decreased slightly and was maintained as high as 74 kg·m−2·h−1 at 70 °C. Meanwhile, the lost flux was easily recovered by clean water rinsing. Overall 2.6 times concentration factor was achieved in 15 h MD operation, with 63.4% water being removed from the fertilizer sample. Further concentration could be achieved to reach the desired industrial standard of 5x concentration factor. PMID:29462942

Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.

PubMed

Kobayashi, Kazuya; Liang, Yunfeng; Sakka, Tetsuo; Matsuoka, Toshifumi

2014-04-14

The NaCl salt-solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt-solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt-solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

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

Kobayashi, Kazuya; Liang, Yunfeng, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp

2014-04-14

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemicalmore » potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.« less

Analysis of machining accuracy during free form surface milling simulation for different milling strategies

NASA Astrophysics Data System (ADS)

Matras, A.; Kowalczyk, R.

2014-11-01

The analysis results of machining accuracy after the free form surface milling simulations (based on machining EN AW- 7075 alloys) for different machining strategies (Level Z, Radial, Square, Circular) are presented in the work. Particular milling simulations were performed using CAD/CAM Esprit software. The accuracy of obtained allowance is defined as a difference between the theoretical surface of work piece element (the surface designed in CAD software) and the machined surface after a milling simulation. The difference between two surfaces describes a value of roughness, which is as the result of tool shape mapping on the machined surface. Accuracy of the left allowance notifies in direct way a surface quality after the finish machining. Described methodology of usage CAD/CAM software can to let improve a time design of machining process for a free form surface milling by a 5-axis CNC milling machine with omitting to perform the item on a milling machine in order to measure the machining accuracy for the selected strategies and cutting data.

Mutation by DNA shuffling of 5-enolpyruvylshikimate-3-phosphate synthase from Malus domestica for improved glyphosate resistance.

PubMed

Tian, Yong-Sheng; Xu, Jing; Peng, Ri-He; Xiong, Ai-Sheng; Xu, Hu; Zhao, Wei; Fu, Xiao-Yan; Han, Hong-Juan; Yao, Quan-Hong

2013-09-01

A new 5-enolpyruvylshikimate-3-phosphate synthase (EPSPS) gene from Malus domestica (MdEPSPS) was cloned and characterized by rapid amplification of cDNA ends to identify an EPSPS gene appropriate for the development of transgenic glyphosate-tolerant plants. However, wild-type MdEPSPS is not suitable for the development of transgenic glyphosate-tolerant plants because of its poor glyphosate resistance. Thus, we performed DNA shuffling on MdEPSPS, and one highly glyphosate-resistant mutant with mutations in eight amino acids (N63D, N86S, T101A, A187T, D230G, H317R, Y399R and C413A.) was identified after five rounds of DNA shuffling and screening. Among the eight amino acid substitutions on this mutant, only two residue changes (T101A and A187T) were identified by site-directed mutagenesis as essential and additive in altering glyphosate resistance, which was further confirmed by kinetic analyses. The single-site A187T mutation has also never been previously reported as an important residue for glyphosate resistance. Furthermore, transgenic rice was used to confirm the potential of MdEPSPS mutant in developing glyphosate-resistant crops. © 2013 Society for Experimental Biology, Association of Applied Biologists and John Wiley & Sons Ltd.

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

DOE PAGES

Negre, Christian F. A; Mniszewski, Susan M.; Cawkwell, Marc Jon; ...

2016-06-06

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance ismore » obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.« less

A study of internal energy relaxation in shocks using molecular dynamics based models

NASA Astrophysics Data System (ADS)

Li, Zheng; Parsons, Neal; Levin, Deborah A.

2015-10-01

Recent potential energy surfaces (PESs) for the N2 + N and N2 + N2 systems are used in molecular dynamics (MD) to simulate rates of vibrational and rotational relaxations for conditions that occur in hypersonic flows. For both chemical systems, it is found that the rotational relaxation number increases with the translational temperature and decreases as the rotational temperature approaches the translational temperature. The vibrational relaxation number is observed to decrease with translational temperature and approaches the rotational relaxation number in the high temperature region. The rotational and vibrational relaxation numbers are generally larger in the N2 + N2 system. MD-quasi-classical trajectory (QCT) with the PESs is also used to calculate the V-T transition cross sections, the collision cross section, and the dissociation cross section for each collision pair. Direct simulation Monte Carlo (DSMC) results for hypersonic flow over a blunt body with the total collision cross section from MD/QCT simulations, Larsen-Borgnakke with new relaxation numbers, and the N2 dissociation rate from MD/QCT show a profile with a decreased translational temperature and a rotational temperature close to vibrational temperature. The results demonstrate that many of the physical models employed in DSMC should be revised as fundamental potential energy surfaces suitable for high temperature conditions become available.

Machine Learning

DTIC Science & Technology

1990-04-01

DTIC i.LE COPY RADC-TR-90-25 Final Technical Report April 1990 MACHINE LEARNING The MITRE Corporation Melissa P. Chase Cs) CTIC ’- CT E 71 IN 2 11990...S. FUNDING NUMBERS MACHINE LEARNING C - F19628-89-C-0001 PE - 62702F PR - MOlE S. AUTHO(S) TA - 79 Melissa P. Chase WUT - 80 S. PERFORMING...341.280.5500 pm I " Aw Sig rill Ia 2110-01 SECTION 1 INTRODUCTION 1.1 BACKGROUND Research in machine learning has taken two directions in the problem of

Development of techniques to enhance man/machine communication

NASA Technical Reports Server (NTRS)

Targ, R.; Cole, P.; Puthoff, H.

1974-01-01

A four-state random stimulus generator, considered to function as an ESP teaching machine was used to investigate an approach to facilitating interactions between man and machines. A subject tries to guess in which of four states the machine is. The machine offers the user feedback and reinforcement as to the correctness of his choice. Using this machine, 148 volunteer subjects were screened under various protocols. Several whose learning slope and/or mean score departed significantly from chance expectation were identified. Direct physiological evidence of perception of remote stimuli not presented to any known sense of the percipient using electroencephalographic (EEG) output when a light was flashed in a distant room was also studied.

Machine learning for science: state of the art and future prospects.

PubMed

Mjolsness, E; DeCoste, D

2001-09-14

Recent advances in machine learning methods, along with successful applications across a wide variety of fields such as planetary science and bioinformatics, promise powerful new tools for practicing scientists. This viewpoint highlights some useful characteristics of modern machine learning methods and their relevance to scientific applications. We conclude with some speculations on near-term progress and promising directions.

Machine learning approaches in medical image analysis: From detection to diagnosis.

PubMed

de Bruijne, Marleen

2016-10-01

Machine learning approaches are increasingly successful in image-based diagnosis, disease prognosis, and risk assessment. This paper highlights new research directions and discusses three main challenges related to machine learning in medical imaging: coping with variation in imaging protocols, learning from weak labels, and interpretation and evaluation of results. Copyright © 2016 Elsevier B.V. All rights reserved.

Rapid Prototyping in Technology Education.

ERIC Educational Resources Information Center

Flowers, Jim; Moniz, Matt

2002-01-01

Describes how technology education majors are using a high-tech model builder, called a fused deposition modeling machine, to develop their models directly from computer-based designs without any machining. Gives examples of applications in technology education. (JOW)

21 CFR 173.370 - Peroxyacids.

Code of Federal Regulations, 2014 CFR

2014-04-01

... Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) SECONDARY DIRECT... Petition Review, Center for Food Safety and Applied Nutrition, Food and Drug Administration, 5100 Paint... Nutrition's Library, 5100 Paint Branch Pkwy., College Park, MD 20740, or at the National Archives and...

James Bay

Atmospheric Science Data Center

2013-04-17

article title:  Hudson Bay and James Bay, Canada   ... which scatters more light in the backward direction. This example illustrates how multi-angle viewing can distinguish physical structures ... MD. The MISR data were obtained from the NASA Langley Research Center Atmospheric Science Data Center in Hampton, VA. Image ...

Direct Torque Control of a Three-Phase Voltage Source Inverter-Fed Induction Machine

DTIC Science & Technology

2013-12-01

factors, FOC acquires all advantages of DC machine control and frees itself from the mechanical commutation drawbacks. Furthermore, FOC leads to high...of three-phase induction motor using microcontroller,” S.R.M Engineering College, Tamil Nadu, India , June/July 2006. [5] Texas Instruments Europe...loop. Direct flux control is possible through the constant magnetic field orientation achieved through commutator action. These two primary factors

How Kinetics within the Unfolded State Affects Protein Folding: an Analysis Based on Markov State Models and an Ultra-Long MD Trajectory

PubMed Central

Deng, Nan-jie; Dai, Wei

2013-01-01

Understanding how kinetics in the unfolded state affects protein folding is a fundamentally important yet less well-understood issue. Here we employ three different models to analyze the unfolded landscape and folding kinetics of the miniprotein Trp-cage. The first is a 208 μs explicit solvent molecular dynamics (MD) simulation from D. E. Shaw Research containing tens of folding events. The second is a Markov state model (MSM-MD) constructed from the same ultra-long MD simulation; MSM-MD can be used to generate thousands of folding events. The third is a Markov state model built from temperature replica exchange MD simulations in implicit solvent (MSM-REMD). All the models exhibit multiple folding pathways, and there is a good correspondence between the folding pathways from direct MD and those computed from the MSMs. The unfolded populations interconvert rapidly between extended and collapsed conformations on time scales ≤ 40 ns, compared with the folding time of ≈ 5 μs. The folding rates are independent of where the folding is initiated from within the unfolded ensemble. About 90 % of the unfolded states are sampled within the first 40 μs of the ultra-long MD trajectory, which on average explores ~27 % of the unfolded state ensemble between consecutive folding events. We clustered the folding pathways according to structural similarity into “tubes”, and kinetically partitioned the unfolded state into populations that fold along different tubes. From our analysis of the simulations and a simple kinetic model, we find that when the mixing within the unfolded state is comparable to or faster than folding, the folding waiting times for all the folding tubes are similar and the folding kinetics is essentially single exponential despite the presence of heterogeneous folding paths with non-uniform barriers. When the mixing is much slower than folding, different unfolded populations fold independently leading to non-exponential kinetics. A kinetic partition of the Trp-cage unfolded state is constructed which reveals that different unfolded populations have almost the same probability to fold along any of the multiple folding paths. We are investigating whether the results for the kinetics in the unfolded state of the twenty-residue Trp-cage is representative of larger single domain proteins. PMID:23705683

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.

Peer and cyber aggression in secondary school students: the role of moral disengagement, hostile attribution bias, and outcome expectancies.

PubMed

Pornari, Chrisa D; Wood, Jane

2010-01-01

This study investigated the relationship between cognitive mechanisms, applied by people to rationalize and justify harmful acts, and engagement in traditional peer and cyber aggression among school children. We examined the contribution of moral disengagement (MD), hostile attribution bias, and outcome expectancies, and we further explored the individual contribution of each MD mechanism. Our aim was to identify shared and unique cognitive factors of the two forms of aggression. Three hundred and thirty-nine secondary school children completed self-report measures that assessed MD, hostile attribution bias, outcome expectancies, and their roles and involvement in traditional and cyber aggression. We found that the MD total score positively related to both forms of peer-directed aggression. Furthermore, traditional peer aggression positively related to children's moral justification, euphemistic language, displacement of responsibility and outcome expectancies, and negatively associated with hostile attribution bias. Moral justification also related positively to cyber aggression. Cyber aggression and cyber victimization were associated with high levels of traditional peer aggression and victimization, respectively. The results suggest that MD is a common feature of both traditional and cyber peer aggression, but it seems that traditional forms of aggression demand a higher level of rationalization or justification. Moreover, the data suggest that the expectation of positive outcomes from harmful behavior facilitates engagement in traditional peer aggression. The differential contribution of specific cognitive mechanisms indicates the need for future research to elaborate on the current findings, in order to advance theory and inform existing and future school interventions tackling aggression and bullying. (c) 2009 Wiley-Liss, Inc.

Prediction of the far field noise from wind energy farms

NASA Technical Reports Server (NTRS)

Shepherd, K. P.; Hubbard, H. H.

1986-01-01

The basic physical factors involved in making predictions of wind turbine noise and an approach which allows for differences in the machines, the wind energy farm configurations and propagation conditions are reviewed. Example calculations to illustrate the sensitivity of the radiated noise to such variables as machine size, spacing and numbers, and such atmosphere variables as absorption and wind direction are presented. It is found that calculated far field distances to particular sound level contours are greater for lower values of atmospheric absorption, for a larger total number of machines, for additional rows of machines and for more powerful machines. At short and intermediate distances, higher sound pressure levels are calculated for closer machine spacings, for more powerful machines, for longer row lengths and for closer row spacings.

New Technique of High-Performance Torque Control Developed for Induction Machines

NASA Technical Reports Server (NTRS)

Kenny, Barbara H.

2003-01-01

Two forms of high-performance torque control for motor drives have been described in the literature: field orientation control and direct torque control. Field orientation control has been the method of choice for previous NASA electromechanical actuator research efforts with induction motors. Direct torque control has the potential to offer some advantages over field orientation, including ease of implementation and faster response. However, the most common form of direct torque control is not suitable for the highspeed, low-stator-flux linkage induction machines designed for electromechanical actuators with the presently available sample rates of digital control systems (higher sample rates are required). In addition, this form of direct torque control is not suitable for the addition of a high-frequency carrier signal necessary for the "self-sensing" (sensorless) position estimation technique. This technique enables low- and zero-speed position sensorless operation of the machine. Sensorless operation is desirable to reduce the number of necessary feedback signals and transducers, thus improving the reliability and reducing the mass and volume of the system. This research was directed at developing an alternative form of direct torque control known as a "deadbeat," or inverse model, solution. This form uses pulse-width modulation of the voltage applied to the machine, thus reducing the necessary sample and switching frequency for the high-speed NASA motor. In addition, the structure of the deadbeat form allows the addition of the high-frequency carrier signal so that low- and zero-speed sensorless operation is possible. The new deadbeat solution is based on using the stator and rotor flux as state variables. This choice of state variables leads to a simple graphical representation of the solution as the intersection of a constant torque line with a constant stator flux circle. Previous solutions have been expressed only in complex mathematical terms without a method to clearly visualize the solution. The graphical technique allows a more insightful understanding of the operation of the machine under various conditions.

Effects of Obesity and Leptin Deficiency on Morphine Pharmacokinetics in a Mouse Model.

PubMed

Dalesio, Nicholas M; Hendrix, Craig W; McMichael, Douglas Hale; Thompson, Carol B; Lee, Carlton K K; Pho, Huy; Arias, Rafael S; Lynn, Rachael Rzasa; Galinkin, Jeffrey; Yaster, Myron; Brown, Robert H; Schwartz, Alan R

2016-12-01

Obesity causes multiorgan dysfunction, specifically metabolic abnormalities in the liver. Obese patients are opioid-sensitive and have high rates of respiratory complications after surgery. Obesity also has been shown to cause resistance to leptin, an adipose-derived hormone that is key in regulating hunger, metabolism, and respiratory stimulation. We hypothesized that obesity and leptin deficiency impair opioid pharmacokinetics (PK) independently of one another. Morphine PK were characterized in C57BL/6J wild-type (WT), diet-induced obese (DIO), and leptin-deficient (ob/ob) mice, and in ob/ob mice given leptin-replacement (LR) therapy. WT mice received several dosing regimens of morphine. Obese mice (30 g) received one 80 mg/kg bolus of morphine. Blood was collected at fixed times after morphine injection for quantification of plasma morphine and morphine 3-glucuronide (M3G) levels. PK parameters used to evaluate morphine metabolism included area-under the curve (AUC150), maximal morphine concentration (CMAX), and M3G-to-morphine ratio, and drug elimination was determined by clearance (Cl/F), volume of distribution, and half-life (T1/2). PK parameters were compared between mouse groups by the use of 1-way analysis of variance, with P values less than .05 considered significant. DIO compared with WT mice had significantly decreased morphine metabolism with lower M3G-to-morphine ratio (mean difference [MD]: -4.9; 95% confidence interval [CI]: -8.8 to -0.9) as well as a decreased Cl/F (MD: -4.0; 95% CI: -8.9 to -0.03) Ob/ob compared with WT mice had a large increase in morphine exposure with a greater AUC150 (MD: 980.4; 95% CI: 630.1-1330.6), CMAX (MD: 6.8; 95% CI: 2.7-10.9), and longer T1/2 (MD: 23.1; 95% CI: 10.5-35.6), as well as a decreased Cl/F (MD: -7.0; 95% CI: -11.6 to -2.7). Several PK parameters were significantly greater in ob/ob compared with DIO mice, including AUC150 (MD: 636.4; 95% CI: 207.4-1065.4), CMAX (MD: 5.3; 95% CI: 3.2-10.3), and T1/2 (MD: 18.3; 95% CI: 2.8-33.7). When leptin was replaced in ob/ob mice, PK parameters began to approach DIO and WT levels. LR compared with ob/ob mice had significant decreases in AUC150 (MD: -779.9; 95% CI: -1229.8 to -330), CMAX (MD: -6.1; 95% CI: -11.4 to -0.9), and T1/2 (MD: -19; 95% CI: -35.1 to -2.8). Metabolism increased with LR, with LR mice having a greater M3G-to-morphine ratio compared with DIO (MD: 5.3; 95% CI: 0.3-10.4). Systemic effects associated with obesity decrease morphine metabolism and excretion. A previous study from our laboratory demonstrated that obesity and leptin deficiency decrease the sensitivity of central respiratory control centers to carbon dioxide. Obesity and leptin deficiency substantially decreased morphine metabolism and clearance, and replacing leptin attenuated the PK changes associated with leptin deficiency, suggesting leptin has a direct role in morphine metabolism.

75 FR 71146 - In the Matter of Certain Machine Vision Software, Machine Vision Systems, and Products Containing...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-22

...''); Amistar Automation, Inc. (``Amistar'') of San Marcos, California; Techno Soft Systemnics, Inc. (``Techno..., the ALJ's construction of the claim terms ``test,'' ``match score surface,'' and ``gradient direction...

Predicting Market Impact Costs Using Nonparametric Machine Learning Models.

PubMed

Park, Saerom; Lee, Jaewook; Son, Youngdoo

2016-01-01

Market impact cost is the most significant portion of implicit transaction costs that can reduce the overall transaction cost, although it cannot be measured directly. In this paper, we employed the state-of-the-art nonparametric machine learning models: neural networks, Bayesian neural network, Gaussian process, and support vector regression, to predict market impact cost accurately and to provide the predictive model that is versatile in the number of variables. We collected a large amount of real single transaction data of US stock market from Bloomberg Terminal and generated three independent input variables. As a result, most nonparametric machine learning models outperformed a-state-of-the-art benchmark parametric model such as I-star model in four error measures. Although these models encounter certain difficulties in separating the permanent and temporary cost directly, nonparametric machine learning models can be good alternatives in reducing transaction costs by considerably improving in prediction performance.

Predicting Market Impact Costs Using Nonparametric Machine Learning Models

PubMed Central

Park, Saerom; Lee, Jaewook; Son, Youngdoo

2016-01-01

Market impact cost is the most significant portion of implicit transaction costs that can reduce the overall transaction cost, although it cannot be measured directly. In this paper, we employed the state-of-the-art nonparametric machine learning models: neural networks, Bayesian neural network, Gaussian process, and support vector regression, to predict market impact cost accurately and to provide the predictive model that is versatile in the number of variables. We collected a large amount of real single transaction data of US stock market from Bloomberg Terminal and generated three independent input variables. As a result, most nonparametric machine learning models outperformed a-state-of-the-art benchmark parametric model such as I-star model in four error measures. Although these models encounter certain difficulties in separating the permanent and temporary cost directly, nonparametric machine learning models can be good alternatives in reducing transaction costs by considerably improving in prediction performance. PMID:26926235

Model-free estimation of the effective correlation time for C–H bond reorientation in amphiphilic bilayers: {sup 1}H–{sup 13}C solid-state NMR and MD simulations

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

Ferreira, Tiago Mendes, E-mail: tiago.ferreira@fkem1.lu.se; Physical Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund; Ollila, O. H. Samuli

2015-01-28

Molecular dynamics (MD) simulations give atomically detailed information on structure and dynamics in amphiphilic bilayer systems on timescales up to about 1 μs. The reorientational dynamics of the C–H bonds is conventionally verified by measurements of {sup 13}C or {sup 2}H nuclear magnetic resonance (NMR) longitudinal relaxation rates R{sub 1}, which are more sensitive to motional processes with correlation times close to the inverse Larmor frequency, typically around 1-10 ns on standard NMR instrumentation, and are thus less sensitive to the 10-1000 ns timescale motion that can be observed in the MD simulations. We propose an experimental procedure for atomicallymore » resolved model-free estimation of the C–H bond effective reorientational correlation time τ{sub e}, which includes contributions from the entire range of all-atom MD timescales and that can be calculated directly from the MD trajectories. The approach is based on measurements of {sup 13}C R{sub 1} and R{sub 1ρ} relaxation rates, as well as {sup 1}H−{sup 13}C dipolar couplings, and is applicable to anisotropic liquid crystalline lipid or surfactant systems using a conventional solid-state NMR spectrometer and samples with natural isotopic composition. The procedure is demonstrated on a fully hydrated lamellar phase of 1-palmitoyl-2-oleoyl-phosphatidylcholine, yielding values of τ{sub e} from 0.1 ns for the methyl groups in the choline moiety and at the end of the acyl chains to 3 ns for the g{sub 1} methylene group of the glycerol backbone. MD simulations performed with a widely used united-atom force-field reproduce the τ{sub e}-profile of the major part of the acyl chains but underestimate the dynamics of the glycerol backbone and adjacent molecular segments. The measurement of experimental τ{sub e}-profiles can be used to study subtle effects on C–H bond reorientational motions in anisotropic liquid crystals, as well as to validate the C–H bond reorientation dynamics predicted in MD simulations of amphiphilic bilayers such as lipid membranes.« less

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.

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.

A novel way to rapidly monitor microplastics in soil by hyperspectral imaging technology and chemometrics.

PubMed

Shan, Jiajia; Zhao, Junbo; Liu, Lifen; Zhang, Yituo; Wang, Xue; Wu, Fengchang

2018-07-01

Hyperspectral imaging technology has been investigated as a possible way to detect microplastics contamination in soil directly and efficiently in this study. Hyperspectral images with wavelength range between 400 and 1000 nm were obtained from soil samples containing different materials including microplastics, fresh leaves, wilted leaves, rocks and dry branches. Supervised classification algorithms such as support vector machine (SVM), mahalanobis distance (MD) and maximum likelihood (ML) algorithms were used to identify microplastics from the other materials in hyperspectral images. To investigate the effect of particle size and color, white polyethylene (PE) and black PE particles extracted from soil with two different particle size ranges (1-5 mm and 0.5-1 mm) were studied in this work. The results showed that SVM was the most applicable method for detecting white PE in soil, with the precision of 84% and 77% for PE particles in size ranges of 1-5 mm and 0.5-1 mm respectively. The precision of black PE detection achieved by SVM were 58% and 76% for particles of 1-5 mm and 0.5-1 mm respectively. Six kinds of household polymers including drink bottle, bottle cap, rubber, packing bag, clothes hanger and plastic clip were used to validate the developed method, and the classification precision of polymers were obtained from 79% to 100% and 86%-99% for microplastics particle 1-5 mm and 0.5-1 mm respectively. The results indicate that hyperspectral imaging technology is a potential technique to determine and visualize the microplastics with particle size from 0.5 to 5 mm on soil surface directly. Copyright © 2018 Elsevier Ltd. All rights reserved.

21 CFR 184.1444 - Maltodextrin.

Code of Federal Regulations, 2014 CFR

2014-04-01

... Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) DIRECT FOOD..., or at the Division of Petition Control (HFS-217), Center for Food Safety and Applied Nutrition, Food... Nutrition's Library, 5100 Paint Branch Pkwy., College Park, MD 20740, or at the National Archives and...

OCR Scanners Facilitate WP Training in Business Schools and Colleges.

ERIC Educational Resources Information Center

School Business Affairs, 1983

1983-01-01

Optical Character Recognition Scanners (OCR) scan typed text and feed it directly into word processing systems, saving input time. OCRs are valuable in word processing training programs because they allow more students access to classes and more time for skill training. (MD)

Thalamocortical and corticothalamic pathways differentially contribute to goal-directed behaviors in the rat

PubMed Central

Alcaraz, Fabien; Fresno, Virginie; Marchand, Alain R; Kremer, Eric J; Coutureau, Etienne

2018-01-01

Highly distributed neural circuits are thought to support adaptive decision-making in volatile and complex environments. Notably, the functional interactions between prefrontal and reciprocally connected thalamic nuclei areas may be important when choices are guided by current goal value or action-outcome contingency. We examined the functional involvement of selected thalamocortical and corticothalamic pathways connecting the dorsomedial prefrontal cortex (dmPFC) and the mediodorsal thalamus (MD) in the behaving rat. Using a chemogenetic approach to inhibit projection-defined dmPFC and MD neurons during an instrumental learning task, we show that thalamocortical and corticothalamic pathways differentially support goal attributes. Both pathways participate in adaptation to the current goal value, but only thalamocortical neurons are required to integrate current causal relationships. These data indicate that antiparallel flow of information within thalamocortical circuits may convey qualitatively distinct aspects of adaptive decision-making and highlight the importance of the direction of information flow within neural circuits. PMID:29405119

Persecution-induced reduction in earning capacity of Holocaust victims: influence of psychiatric and somatic aspects.

PubMed

Müller, Helge; Seifert, Frank; Asemann, Rita; Schütz, Patricia; Maler, Juan-Manuel; Sperling, Wolfgang

2011-01-01

The incidence of mental and somatic sequelae is very high in the group of persons damaged by the Holocaust. Based on the sociomedical criteria prevailing in Germany, the assessment of persecution-induced reduction in earning capacity of Holocaust victims (vMdE) is mainly orientated towards direct Holocaust-induced somatic and mental sequelae but must also take into account the interaction of direct Holocaust-induced damage with subsequently acquired physical, mental, and psychosocial factors. The current medical evaluation is focused on the question whether persecution-induced symptoms are exacerbated by endogenous factors like mental or somatic diseases and/or exogenous factors like life events. In that case the grade of vMdE could be increased. Based on the synopsis of 56 Holocaust victims, we ascertained in this study that newly acquired somatic diseases and psychic morbidities contribute to an increase in persecution-induced mental complaints. Copyright © 2011 S. Karger AG, Basel.

Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

NASA Astrophysics Data System (ADS)

Lauricella, Marco; Meloni, Simone; Liang, Shuai; English, Niall J.; Kusalik, Peter G.; Ciccotti, Giovanni

2015-06-01

For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations. In the case of nucleation of methane hydrate from enhanced-sampling simulation, we notice that already at the transition state, ˜80% of the enclathrated CH4 molecules are contained in a well-structured (sII) clathrate-like crystallite. For direct MD simulation of nucleation of H2S hydrate, some sI/sII polymorphic diversity was encountered, and it was found that a realistic dissipation of the nucleation energy (in view of non-equilibrium relaxation to either microcanonical (NVE) or isothermal-isobaric (NPT) distributions) is important to determine the relative propensity to form sI versus sII motifs.

Effect of Width of Kerf on Machining Accuracy and Subsurface Layer After WEDM

NASA Astrophysics Data System (ADS)

Mouralova, K.; Kovar, J.; Klakurkova, L.; Prokes, T.

2018-02-01

Wire electrical discharge machining is an unconventional machining technology that applies physical principles to material removal. The material is removed by a series of recurring current discharges between the workpiece and the tool electrode, and a `kerf' is created between the wire and the material being machined. The width of the kerf is directly dependent not only on the diameter of the wire used, but also on the machine parameter settings and, in particular, on the set of mechanical and physical properties of the material being machined. To ensure precise machining, it is important to have the width of the kerf as small as possible. The present study deals with the evaluation of the width of the kerf for four different metallic materials (some of which were subsequently heat treated using several methods) with different machine parameter settings. The kerf is investigated on metallographic cross sections using light and electron microscopy.

Machine tool task force

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

Sutton, G.P.

1980-10-22

The Machine Tool Task Force (MTTF) is a multidisciplined team of international experts, whose mission was to investigate the state of the art of machine tool technology, to identify promising future directions of that technology for both the US government and private industry, and to disseminate the findings of its research in a conference and through the publication of a final report. MTTF was a two and one-half year effort that involved the participation of 122 experts in the specialized technologies of machine tools and in the management of machine tool operations. The scope of the MTTF was limited tomore » cutting-type or material-removal-type machine tools, because they represent the major share and value of all machine tools now installed or being built. The activities of the MTTF and the technical, commercial and economic signifiance of recommended activities for improving machine tool technology are discussed. (LCL)« less

Direct Digital Manufacturing of Integrated Naval Systems Using Ultrasonic Consolidation, Support Material Deposition and Direct Write Technologies

DTIC Science & Technology

2012-02-17

tool should be combined with a user-friendly Windows-based software interface that utilizes the best practices for process planning developed by us and...best practices developed through this project, resulting in the commercial availability of machines for the Navy and others. These machines will...research 2011 Outstanding Paper Award, VRAP 2011, for paper "Some Studies on Dislocation Density based Finite Element Modeling of Ultrasonic

An intelligent CNC machine control system architecture

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

Miller, D.J.; Loucks, C.S.

1996-10-01

Intelligent, agile manufacturing relies on automated programming of digitally controlled processes. Currently, processes such as Computer Numerically Controlled (CNC) machining are difficult to automate because of highly restrictive controllers and poor software environments. It is also difficult to utilize sensors and process models for adaptive control, or to integrate machining processes with other tasks within a factory floor setting. As part of a Laboratory Directed Research and Development (LDRD) program, a CNC machine control system architecture based on object-oriented design and graphical programming has been developed to address some of these problems and to demonstrate automated agile machining applications usingmore » platform-independent software.« less

Machine perfusion in liver transplantation as a tool to prevent non-anastomotic biliary strictures: Rationale, current evidence and future directions.

PubMed

Weeder, Pepijn D; van Rijn, Rianne; Porte, Robert J

2015-07-01

The high incidence of non-anastomotic biliary strictures (NAS) after transplantation of livers from extended criteria donors is currently a major barrier to widespread use of these organs. This review provides an update on the most recent advances in the understanding of the etiology of NAS. These new insights give reason to believe that machine perfusion can reduce the incidence of NAS after transplantation by providing more protective effects on the biliary tree during preservation of the donor liver. An overview is presented regarding the different endpoints that have been used for assessment of biliary injury and function before and after transplantation, emphasizing on methods used during machine perfusion. The wide spectrum of different approaches to machine perfusion is discussed, including the many different combinations of techniques, temperatures and perfusates at varying time points. In addition, the current understanding of the effect of machine perfusion in relation to biliary injury is reviewed. Finally, we explore directions for future research such as the application of (pharmacological) strategies during machine perfusion to further improve preservation. We stress the great potential of machine perfusion to possibly expand the donor pool by reducing the incidence of NAS in extended criteria organs. Copyright © 2015 European Association for the Study of the Liver. Published by Elsevier B.V. All rights reserved.

Homopolar machine for reversible energy storage and transfer systems

DOEpatents

Stillwagon, Roy E.

1978-01-01

A homopolar machine designed to operate as a generator and motor in reversibly storing and transferring energy between the machine and a magnetic load coil for a thermo-nuclear reactor. The machine rotor comprises hollow thin-walled cylinders or sleeves which form the basis of the system by utilizing substantially all of the rotor mass as a conductor thus making it possible to transfer substantially all the rotor kinetic energy electrically to the load coil in a highly economical and efficient manner. The rotor is divided into multiple separate cylinders or sleeves of modular design, connected in series and arranged to rotate in opposite directions but maintain the supply of current in a single direction to the machine terminals. A stator concentrically disposed around the sleeves consists of a hollow cylinder having a number of excitation coils each located radially outward from the ends of adjacent sleeves. Current collected at an end of each sleeve by sleeve slip rings and brushes is transferred through terminals to the magnetic load coil. Thereafter, electrical energy returned from the coil then flows through the machine which causes the sleeves to motor up to the desired speed in preparation for repetition of the cycle. To eliminate drag on the rotor between current pulses, the brush rigging is designed to lift brushes from all slip rings in the machine.

Homopolar machine for reversible energy storage and transfer systems

DOEpatents

Stillwagon, Roy E.

1981-01-01

A homopolar machine designed to operate as a generator and motor in reversibly storing and transferring energy between the machine and a magnetic load coil for a thermo-nuclear reactor. The machine rotor comprises hollow thin-walled cylinders or sleeves which form the basis of the system by utilizing substantially all of the rotor mass as a conductor thus making it possible to transfer substantially all the rotor kinetic energy electrically to the load coil in a highly economical and efficient manner. The rotor is divided into multiple separate cylinders or sleeves of modular design, connected in series and arranged to rotate in opposite directions but maintain the supply of current in a single direction to the machine terminals. A stator concentrically disposed around the sleeves consists of a hollow cylinder having a number of excitation coils each located radially outward from the ends of adjacent sleeves. Current collected at an end of each sleeve by sleeve slip rings and brushes is transferred through terminals to the magnetic load coil. Thereafter, electrical energy returned from the coil then flows through the machine which causes the sleeves to motor up to the desired speed in preparation for repetition of the cycle. To eliminate drag on the rotor between current pulses, the brush rigging is designed to lift brushes from all slip rings in the machine.

Source localization in an ocean waveguide using supervised machine learning.

PubMed

Niu, Haiqiang; Reeves, Emma; Gerstoft, Peter

2017-09-01

Source localization in ocean acoustics is posed as a machine learning problem in which data-driven methods learn source ranges directly from observed acoustic data. The pressure received by a vertical linear array is preprocessed by constructing a normalized sample covariance matrix and used as the input for three machine learning methods: feed-forward neural networks (FNN), support vector machines (SVM), and random forests (RF). The range estimation problem is solved both as a classification problem and as a regression problem by these three machine learning algorithms. The results of range estimation for the Noise09 experiment are compared for FNN, SVM, RF, and conventional matched-field processing and demonstrate the potential of machine learning for underwater source localization.

MR Scanner Systems Should Be Adequately Characterized in Diffusion-MRI of the Breast

PubMed Central

Giannelli, Marco; Sghedoni, Roberto; Iacconi, Chiara; Iori, Mauro; Traino, Antonio Claudio; Guerrisi, Maria; Mascalchi, Mario; Toschi, Nicola; Diciotti, Stefano

2014-01-01

Breast imaging represents a relatively recent and promising field of application of quantitative diffusion-MRI techniques. In view of the importance of guaranteeing and assessing its reliability in clinical as well as research settings, the aim of this study was to specifically characterize how the main MR scanner system-related factors affect quantitative measurements in diffusion-MRI of the breast. In particular, phantom acquisitions were performed on three 1.5 T MR scanner systems by different manufacturers, all equipped with a dedicated multi-channel breast coil as well as acquisition sequences for diffusion-MRI of the breast. We assessed the accuracy, inter-scan and inter-scanner reproducibility of the mean apparent diffusion coefficient measured along the main orthogonal directions () as well as of diffusion-tensor imaging (DTI)-derived mean diffusivity (MD) measurements. Additionally, we estimated spatial non-uniformity of (NU) and MD (NUMD) maps. We showed that the signal-to-noise ratio as well as overall calibration of high strength diffusion gradients system in typical acquisition sequences for diffusion-MRI of the breast varied across MR scanner systems, introducing systematic bias in the measurements of diffusion indices. While and MD values were not appreciably different from each other, they substantially varied across MR scanner systems. The mean of the accuracies of measured and MD was in the range [−2.3%,11.9%], and the mean of the coefficients of variation for and MD measurements across MR scanner systems was 6.8%. The coefficient of variation for repeated measurements of both and MD was < 1%, while NU and NUMD values were <4%. Our results highlight that MR scanner system-related factors can substantially affect quantitative diffusion-MRI of the breast. Therefore, a specific quality control program for assessing and monitoring the performance of MR scanner systems for diffusion-MRI of the breast is highly recommended at every site, especially in multicenter and longitudinal studies. PMID:24489711

Implementation of a safe-by-design approach in the development of new open pilot lines for the manufacture of carbon nanotube-based nano-enabled products

NASA Astrophysics Data System (ADS)

López de Ipiña, Jesús M.; Hernan, Angel; Cenigaonaindia, Xabier; Insunza, Mario; Florez, Sonia; Seddon, Richard; Vavouliotis, Antonios; Kostopoulos, Vasilios; Latko, Paulina; Durałek, Paweł; Kchit, Nadir

2017-06-01

The project PLATFORM (H2020, GA 646307) aims to develop three new pilot lines (PPLs) for the manufacture of carbon nanotube-based nano-enabled products (buckypapers, treated prepregs, doped veils), for the European aeronautics and automotive industries (a Technology Readiness Level 6 - TRL6 - is expected at the end of the project). The Machinery Directive 2006/42/EC (MD) - transposed into the respective national legislations - is the European regulatory framework for the design and construction of new machinery, as the future PPLs. PPLs are not required to comply with the provisions of the MD until they are put into service - expected in 2020, after project completion - but then, the MD will be fully applicable. In this regulatory context, the project PLATFORM is aligning the design of the PPLs according to the MD requirements, in order to facilitate the CE marking in 2020 (TRL9) and avoid potential economic costs associated with future re-adaptations or modifications needed to ensure compliance with the MD. This paper discusses the methodological approach followed by the project PLATFORM to integrate all the nanosafety aspects in the design of the PPLs, in order to achieve safe designs in conformity with the relevant Essential Health and Safety Requirements (EHSRs) of the MD. Since machinery must be designed and constructed taking into account the results of the risk assessment (RA), this paper describes the systematic and iterative approach for RA and risk reduction followed to eliminate hazards as far practicable and to adequately reduce risks by the implementation of protective measures. This process has been guided by the harmonized standards EN ISO 12100 and EN ISO 14123, taking the relevant phases of life cycle, expected uses and operation modes of the PPLs into account. A specific tool to guide the safe design of the PPLs and facilitate the RA process has also been produced by the project (PLATFORM - SbD toolkit).

A Comparison of HAART Outcomes between the US Military HIV Natural History Study (NHS) and HIV Atlanta Veterans Affairs Cohort Study (HAVACS)

DTIC Science & Technology

2013-05-01

Acknowledgments The IDCRP HIV Working Group includes: Susan Banks, RN, CAPT Mary Bavaro, MD, Ionut Bebu, PhD, Helen Chun, MD, Nancy Crum- Cianflone, MD, MPH...Cathy Decker, MD, Conner Eggleston, LTC Tomas Ferguson, MD, COL Susan Fraser, MD, MAJ Joshua Hartzell, MD, MAJ Joshua Hawley, MD, LTC Gunther Hsue, MD

Experimentally validated 3D MD model for AFM-based tip-based nanomanufacturing

NASA Astrophysics Data System (ADS)

Promyoo, Rapeepan

In order to control AFM-based TBN to produce precise nano-geometry efficiently, there is a need to conduct a more focused study of the effects of different parameters, such as feed, speed, and depth of cut on the process performance and outcome. This is achieved by experimentally validating a MD simulation model of nanomachining, and using it to conduct parametric studies to guide AFM-based TBN. A 3D MD model with a larger domain size was developed and used to gain a unique insight into the nanoindentation and nanoscratching processes such as the effect of tip speed (e.g. effect of tip speed on indentation force above 10 nm of indentation depth). The model also supported a more comprehensive parametric study (than other published work) in terms of number of parameters and ranges of values investigated, as well as a more cost effective design of experiments. The model was also used to predict material properties at the nanoscale (e.g. hardness of gold predicted within 6% error). On the other hand, a comprehensive experimental parametric study was conducted to produce a database that is used to select proper machining conditions for guiding the fabrication of nanochannels (e.g. scratch rate = 0.996 Hz, trigger threshold = 1 V, for achieving a nanochannel depth = 50 nm for the case of gold device). Similar trends for the variation of indentation force with depth of cut, pattern of the material pile-up around the indentation mark or scratched groove were found. The parametric studies conducted using both MD model simulations and AFM experiments showed the following: Normal forces for both nanoindentation and nanoscratching increase as the depth of cut increases. The indentation depth increases with tip speed, but the depth of scratch decrease with increasing tip speed. The width and depth of scratched groove also depend on the scratch angle. The recommended scratch angle is at 90°. The surface roughness increases with step over, especially when the step over is larger than the tip radius. The depth of cut also increases as the step over decreases. Additional study is conducted using the MD model to understand the effect of crystal structure and defects in material when subjected to a stress. Several types of defects, including vacancies and Shockley partial dislocation loops, can be observed during the MD simulation for the case of gold, copper and aluminum. Finally, AFM-based TBN is used with photolithography to fabricate a nano-fluidic device for medical application. In fact, the photolithography process is used to create microchannels on top of a silicon wafer, and AFM-based TBN is applied to fabricate nanochannels between the microchannels that connect to the reservoirs. Fluid flow test was conducted on the devices to ensure that the nanochannel was open and the bonding sealed.

Flight Test of a Propulsion-Based Emergency Control System on the MD-11 Airplane with Emphasis on the Lateral Axis

NASA Technical Reports Server (NTRS)

Burken, John J.; Burcham, Frank W., Jr.; Maine, Trindel A.; Feather, John; Goldthorpe, Steven; Kahler, Jeffrey A.

1996-01-01

A large, civilian, multi-engine transport MD-11 airplane control system was recently modified to perform as an emergency backup controller using engine thrust only. The emergency backup system, referred to as the propulsion-controlled aircraft (PCA) system, would be used if a major primary flight control system fails. To allow for longitudinal and lateral-directional control, the PCA system requires at least two engines and is implemented through software modifications. A flight-test program was conducted to evaluate the PCA system high-altitude flying characteristics and to demonstrate its capacity to perform safe landings. The cruise flight conditions, several low approaches and one landing without any aerodynamic flight control surface movement, were demonstrated. This paper presents results that show satisfactory performance of the PCA system in the longitudinal axis. Test results indicate that the lateral-directional axis of the system performed well at high attitude but was sluggish and prone to thermal upsets during landing approaches. Flight-test experiences and test techniques are also discussed with emphasis on the lateral-directional axis because of the difficulties encountered in flight test.

Flotation machine and process for removing impurities from coals

DOEpatents

Szymocha, K.; Ignasiak, B.; Pawlak, W.; Kulik, C.; Lebowitz, H.E.

1995-12-05

The present invention is directed to a type of flotation machine that combines three separate operations in a single unit. The flotation machine is a hydraulic separator that is capable of reducing the pyrite and other mineral matter content of a coal. When the hydraulic separator is used with a flotation system, the pyrite and certain other mineral particles that may have been entrained by hydrodynamic forces associated with conventional flotation machines and/or by the attachment forces associated with the formation of microagglomerates are washed and separated from the coal. 4 figs.

Flotation machine and process for removing impurities from coals

DOEpatents

Szymocha, Kazimierz; Ignasiak, Boleslaw; Pawlak, Wanda; Kulik, Conrad; Lebowitz, Howard E.

1995-01-01

The present invention is directed to a type of flotation machine that combines three separate operations in a single unit. The flotation machine is a hydraulic separator that is capable of reducing the pyrite and other mineral matter content of a coal. When the hydraulic separator is used with a flotation system, the pyrite and certain other minerals particles that may have been entrained by hydrodynamic forces associated with conventional flotation machines and/or by the attachment forces associated with the formation of microagglomerates are washed and separated from the coal.

Flotation machine and process for removing impurities from coals

DOEpatents

Szymocha, K.; Ignasiak, B.; Pawlak, W.; Kulik, C.; Lebowitz, H.E.

1997-02-11

The present invention is directed to a type of flotation machine that combines three separate operations in a single unit. The flotation machine is a hydraulic separator that is capable of reducing the pyrite and other mineral matter content of a coal. When the hydraulic separator is used with a flotation system, the pyrite and certain other minerals particles that may have been entrained by hydrodynamic forces associated with conventional flotation machines and/or by the attachment forces associated with the formation of microagglomerates are washed and separated from the coal. 4 figs.

Flotation machine and process for removing impurities from coals

DOEpatents

Szymocha, Kazimierz; Ignasiak, Boleslaw; Pawlak, Wanda; Kulik, Conrad; Lebowitz, Howard E.

1997-01-01

The present invention is directed to a type of flotation machine that combines three separate operations in a single unit. The flotation machine is a hydraulic separator that is capable of reducing the pyrite and other mineral matter content of a coal. When the hydraulic separator is used with a flotation system, the pyrite and certain other minerals particles that may have been entrained by hydrodynamic forces associated with conventional flotation machines and/or by the attachment forces associated with the formation of microagglomerates are washed and separated from the coal.

A Navier-Strokes Chimera Code on the Connection Machine CM-5: Design and Performance

NASA Technical Reports Server (NTRS)

Jespersen, Dennis C.; Levit, Creon; Kwak, Dochan (Technical Monitor)

1994-01-01

We have implemented a three-dimensional compressible Navier-Stokes code on the Connection Machine CM-5. The code is set up for implicit time-stepping on single or multiple structured grids. For multiple grids and geometrically complex problems, we follow the 'chimera' approach, where flow data on one zone is interpolated onto another in the region of overlap. We will describe our design philosophy and give some timing results for the current code. A parallel machine like the CM-5 is well-suited for finite-difference methods on structured grids. The regular pattern of connections of a structured mesh maps well onto the architecture of the machine. So the first design choice, finite differences on a structured mesh, is natural. We use centered differences in space, with added artificial dissipation terms. When numerically solving the Navier-Stokes equations, there are liable to be some mesh cells near a solid body that are small in at least one direction. This mesh cell geometry can impose a very severe CFL (Courant-Friedrichs-Lewy) condition on the time step for explicit time-stepping methods. Thus, though explicit time-stepping is well-suited to the architecture of the machine, we have adopted implicit time-stepping. We have further taken the approximate factorization approach. This creates the need to solve large banded linear systems and creates the first possible barrier to an efficient algorithm. To overcome this first possible barrier we have considered two options. The first is just to solve the banded linear systems with data spread over the whole machine, using whatever fast method is available. This option is adequate for solving scalar tridiagonal systems, but for scalar pentadiagonal or block tridiagonal systems it is somewhat slower than desired. The second option is to 'transpose' the flow and geometry variables as part of the time-stepping process: Start with x-lines of data in-processor. Form explicit terms in x, then transpose so y-lines of data are in-processor. Form explicit terms in y, then transpose so z-lines are in processor. Form explicit terms in z, then solve linear systems in the z-direction. Transpose to the y-direction, then solve linear systems in the y-direction. Finally transpose to the x direction and solve linear systems in the x-direction. This strategy avoids inter-processor communication when differencing and solving linear systems, but requires a large amount of communication when doing the transposes. The transpose method is more efficient than the non-transpose strategy when dealing with scalar pentadiagonal or block tridiagonal systems. For handling geometrically complex problems the chimera strategy was adopted. For multiple zone cases we compute on each zone sequentially (using the whole parallel machine), then send the chimera interpolation data to a distributed data structure (array) laid out over the whole machine. This information transfer implies an irregular communication pattern, and is the second possible barrier to an efficient algorithm. We have implemented these ideas on the CM-5 using CMF (Connection Machine Fortran), a data parallel language which combines elements of Fortran 90 and certain extensions, and which bears a strong similarity to High Performance Fortran. We make use of the Connection Machine Scientific Software Library (CMSSL) for the linear solver and array transpose operations.

Apple FLOWERING LOCUS T proteins interact with transcription factors implicated in cell growth and organ development.

PubMed

Mimida, Naozumi; Kidou, Shin-Ichiro; Iwanami, Hiroshi; Moriya, Shigeki; Abe, Kazuyuki; Voogd, Charlotte; Varkonyi-Gasic, Erika; Kotoda, Nobuhiro

2011-05-01

Understanding the flowering process in apple (Malus × domestica Borkh.) is essential for developing methods to shorten the breeding period and regulate fruit yield. It is known that FLOWERING LOCUS T (FT) acts as a transmissible floral inducer in the Arabidopsis flowering network system. To clarify the molecular network of two apple FT orthologues, MdFT1 and MdFT2, we performed a yeast two-hybrid screen to identify proteins that interact with MdFT1. We identified several transcription factors, including two members of the TCP (TEOSINTE BRANCHED1, CYCLOIDEA and PROLIFERATING CELL FACTORs) family, designated MdTCP2 and MdTCP4, and an Arabidopsis thaliana VOZ1 (Vascular plant One Zinc finger protein1)-like protein, designated MdVOZ1. MdTCP2 and MdVOZ1 also interacted with MdFT2 in yeast. The expression domain of MdTCP2 and MdVOZ1 partially overlapped with that of MdFT1 and MdFT2, most strikingly in apple fruit tissue, further suggesting a potential interaction in vivo. Constitutive expression of MdTCP2, MdTCP4 and MdVOZ1 in Arabidopsis affected plant size, leaf morphology and the formation of leaf primordia on the adaxial side of cotyledons. On the other hand, chimeric MdTCP2, MdTCP4 and MdVOZ1 repressors that included the ethylene-responsive transcription factors (ERF)-associated amphiphilic repression (EAR) domain motif influenced reproduction and inflorescence architecture in transgenic Arabidopsis. These results suggest that MdFT1 and/or MdFT2 might be involved in the regulation of cellular proliferation and the formation of new tissues and that they might affect leaf and fruit development by interacting with TCP- and VOZ-family proteins. DDBJ accession nos. AB531019 (MdTCP2a mRNA), AB531020 (MdTCP2b mRNA), AB531021 (MdTCP4a mRNA), AB531022 (MdTCP4b mRNA) and AB531023 (MdVOZ1a mRNA). © The Author 2011. Published by Oxford University Press. All rights reserved.

Vision for Control: Optimality and Usability

DTIC Science & Technology

2003-01-15

units etc. The laboratory currently houses 12 full-time members: 2 postdocs (D. Cremers , A. Duci), one M.D. pursuing his Ph.D. (G. Scarlatis), 8 Ph.D...having performed research under my direction, both students have demonstrated leadership abilities by supervising younger students, such as summer interns

Study Identifies Best Pavement Practices in Wet-Freeze Climates : Research Spotlight

DOT National Transportation Integrated Search

2017-01-01

In 2015, Michigan Public Act 175 established the Roads Innovation Task Force. It directed MDOT to determine how the agency could improve the effective life span of state highways, with a goal of 50- to 75-year pavement longevity and reduced costs. MD...

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.

PubMed

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2014-02-28

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

PubMed Central

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2015-01-01

In this paper, we present a scalable and efficient implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the Direct Inversion in the Iterative Subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy-force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package which is the first implementation for a polarizable model making large scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of spme and a noticeable improvement of the memory management giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations. PMID:26512230

Role of water and steric constraints in the kinetics of cavity–ligand unbinding

PubMed Central

Tiwary, Pratyush; Mondal, Jagannath; Morrone, Joseph A.; Berne, B. J.

2015-01-01

A key factor influencing a drug’s efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but extremely difficult task due to the long timescales involved. This gets further complicated by the presence of biophysical factors such as steric and solvation effects. In this work, we perform molecular dynamics (MD) simulations of the unbinding of a popular prototypical hydrophobic cavity–ligand system using a metadynamics-based approach that allows direct assessment of kinetic pathways and parameters. When constrained to move in an axial manner, the unbinding time is found to be on the order of 4,000 s. In accordance with previous studies, we find that the cavity must pass through a region of sharp wetting transition manifested by sudden and high fluctuations in solvent density. When we remove the steric constraints on ligand, the unbinding happens predominantly by an alternate pathway, where the unbinding becomes 20 times faster, and the sharp wetting transition instead becomes continuous. We validate the unbinding timescales from metadynamics through a Poisson analysis, and by comparison through detailed balance to binding timescale estimates from unbiased MD. This work demonstrates that enhanced sampling can be used to perform explicit solvent MD studies at timescales previously unattainable, to our knowledge, obtaining direct and reliable pictures of the underlying physiochemical factors including free energies and rate constants. PMID:26371312

Role of water and steric constraints in the kinetics of cavity-ligand unbinding.

PubMed

Tiwary, Pratyush; Mondal, Jagannath; Morrone, Joseph A; Berne, B J

2015-09-29

A key factor influencing a drug's efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but extremely difficult task due to the long timescales involved. This gets further complicated by the presence of biophysical factors such as steric and solvation effects. In this work, we perform molecular dynamics (MD) simulations of the unbinding of a popular prototypical hydrophobic cavity-ligand system using a metadynamics-based approach that allows direct assessment of kinetic pathways and parameters. When constrained to move in an axial manner, the unbinding time is found to be on the order of 4,000 s. In accordance with previous studies, we find that the cavity must pass through a region of sharp wetting transition manifested by sudden and high fluctuations in solvent density. When we remove the steric constraints on ligand, the unbinding happens predominantly by an alternate pathway, where the unbinding becomes 20 times faster, and the sharp wetting transition instead becomes continuous. We validate the unbinding timescales from metadynamics through a Poisson analysis, and by comparison through detailed balance to binding timescale estimates from unbiased MD. This work demonstrates that enhanced sampling can be used to perform explicit solvent MD studies at timescales previously unattainable, to our knowledge, obtaining direct and reliable pictures of the underlying physiochemical factors including free energies and rate constants.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

PubMed

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

NASA Astrophysics Data System (ADS)

Ghaani, Mohammad Reza; English, Niall J.

2018-03-01

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

High flux and antifouling properties of negatively charged membrane for dyeing wastewater treatment by membrane distillation.

PubMed

An, Alicia Kyoungjin; Guo, Jiaxin; Jeong, Sanghyun; Lee, Eui-Jong; Tabatabai, S Assiyeh Alizadeh; Leiknes, TorOve

2016-10-15

This study investigated the applicability of membrane distillation (MD) to treat dyeing wastewater discharged by the textile industry. Four different dyes containing methylene blue (MB), crystal violet (CV), acid red 18 (AR18), and acid yellow 36 (AY36) were tested. Two types of hydrophobic membranes made of polytetrafluoroethylene (PTFE) and polyvinylidene fluoride (PVDF) were used. The membranes were characterized by testing against each dye (foulant-foulant) and the membrane-dye (membrane-foulant) interfacial interactions and their mechanisms were identified. The MD membranes possessed negative charges, which facilitated the treatment of acid and azo dyes of the same charge and showed higher fluxes. In addition, PTFE membrane reduced the wettability with higher hydrophobicity of the membrane surface. The PTFE membrane evidenced especially its resistant to dye absorption, as its strong negative charge and chemical structure caused a flake-like (loose) dye-dye structure to form on the membrane surface rather than in the membrane pores. This also enabled the recovery of flux and membrane properties by water flushing (WF), thereby direct-contact MD with PTFE membrane treating 100 mg/L of dye mixtures showed stable flux and superior color removal during five days operation. Thus, MD shows a potential for stable long-term operation in conjunction with a simple membrane cleaning process, and its suitability in dyeing wastewater treatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems.

PubMed

Pan, Albert C; Weinreich, Thomas M; Piana, Stefano; Shaw, David E

2016-03-08

Molecular dynamics (MD) simulations can describe protein motions in atomic detail, but transitions between protein conformational states sometimes take place on time scales that are infeasible or very expensive to reach by direct simulation. Enhanced sampling methods, the aim of which is to increase the sampling efficiency of MD simulations, have thus been extensively employed. The effectiveness of such methods when applied to complex biological systems like proteins, however, has been difficult to establish because even enhanced sampling simulations of such systems do not typically reach time scales at which convergence is extensive enough to reliably quantify sampling efficiency. Here, we obtain sufficiently converged simulations of three proteins to evaluate the performance of simulated tempering, a member of a widely used class of enhanced sampling methods that use elevated temperature to accelerate sampling. Simulated tempering simulations with individual lengths of up to 100 μs were compared to (previously published) conventional MD simulations with individual lengths of up to 1 ms. With two proteins, BPTI and ubiquitin, we evaluated the efficiency of sampling of conformational states near the native state, and for the third, the villin headpiece, we examined the rate of folding and unfolding. Our comparisons demonstrate that simulated tempering can consistently achieve a substantial sampling speedup of an order of magnitude or more relative to conventional MD.

Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.

PubMed

Frickenhaus, Stephan; Kannan, Srinivasaraghavan; Zacharias, Martin

2009-02-01

A direct conformational clustering and mapping approach for peptide conformations based on backbone dihedral angles has been developed and applied to compare conformational sampling of Met-enkephalin using two molecular dynamics (MD) methods. Efficient clustering in dihedrals has been achieved by evaluating all combinations resulting from independent clustering of each dihedral angle distribution, thus resolving all conformational substates. In contrast, Cartesian clustering was unable to accurately distinguish between all substates. Projection of clusters on dihedral principal component (PCA) subspaces did not result in efficient separation of highly populated clusters. However, representation in a nonlinear metric by Sammon mapping was able to separate well the 48 highest populated clusters in just two dimensions. In addition, this approach also allowed us to visualize the transition frequencies between clusters efficiently. Significantly, higher transition frequencies between more distinct conformational substates were found for a recently developed biasing-potential replica exchange MD simulation method allowing faster sampling of possible substates compared to conventional MD simulations. Although the number of theoretically possible clusters grows exponentially with peptide length, in practice, the number of clusters is only limited by the sampling size (typically much smaller), and therefore the method is well suited also for large systems. The approach could be useful to rapidly and accurately evaluate conformational sampling during MD simulations, to compare different sampling strategies and eventually to detect kinetic bottlenecks in folding pathways.

Radiator debris removing apparatus and work machine using same

DOEpatents

Martin, Kevin L [Washburn, IL; Elliott, Dwight E [Chillicothe, IL

2008-09-02

A radiator assembly includes a finned radiator core and a debris removing apparatus having a compressed air inlet and at least one compressed air outlet configured to direct compressed air through the radiator core. A work machine such as a wheel loader includes a radiator and a debris removing apparatus coupled with on-board compressed air and having at least one pressurized gas outlet configured to direct a gas toward the face of the radiator.

Exploring intentions of physician-scientist trainees: factors influencing MD and MD/PhD interest in research careers.

PubMed

Kwan, Jennifer M; Daye, Dania; Schmidt, Mary Lou; Conlon, Claudia Morrissey; Kim, Hajwa; Gaonkar, Bilwaj; Payne, Aimee S; Riddle, Megan; Madera, Sharline; Adami, Alexander J; Winter, Kate Quinn

2017-07-11

Prior studies have described the career paths of physician-scientist candidates after graduation, but the factors that influence career choices at the candidate stage remain unclear. Additionally, previous work has focused on MD/PhDs, despite many physician-scientists being MDs. This study sought to identify career sector intentions, important factors in career selection, and experienced and predicted obstacles to career success that influence the career choices of MD candidates, MD candidates with research-intense career intentions (MD-RI), and MD/PhD candidates. A 70-question survey was administered to students at 5 academic medical centers with Medical Scientist Training Programs (MSTPs) and Clinical and Translational Science Awards (CTSA) from the NIH. Data were analyzed using bivariate or multivariate analyses. More MD/PhD and MD-RI candidates anticipated or had experienced obstacles related to balancing academic and family responsibilities and to balancing clinical, research, and education responsibilities, whereas more MD candidates indicated experienced and predicted obstacles related to loan repayment. MD/PhD candidates expressed higher interest in basic and translational research compared to MD-RI candidates, who indicated more interest in clinical research. Overall, MD-RI candidates displayed a profile distinct from both MD/PhD and MD candidates. MD/PhD and MD-RI candidates experience obstacles that influence their intentions to pursue academic medical careers from the earliest training stage, obstacles which differ from those of their MD peers. The differences between the aspirations of and challenges facing MD, MD-RI and MD/PhD candidates present opportunities for training programs to target curricula and support services to ensure the career development of successful physician-scientists.

On the suitability of the connection machine for direct particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonard

1990-01-01

The algorithmic structure was examined of the vectorizable Stanford particle simulation (SPS) method and the structure is reformulated in data parallel form. Some of the SPS algorithms can be directly translated to data parallel, but several of the vectorizable algorithms have no direct data parallel equivalent. This requires the development of new, strictly data parallel algorithms. In particular, a new sorting algorithm is developed to identify collision candidates in the simulation and a master/slave algorithm is developed to minimize communication cost in large table look up. Validation of the method is undertaken through test calculations for thermal relaxation of a gas, shock wave profiles, and shock reflection from a stationary wall. A qualitative measure is provided of the performance of the Connection Machine for direct particle simulation. The massively parallel architecture of the Connection Machine is found quite suitable for this type of calculation. However, there are difficulties in taking full advantage of this architecture because of lack of a broad based tradition of data parallel programming. An important outcome of this work has been new data parallel algorithms specifically of use for direct particle simulation but which also expand the data parallel diction.

Normal and impaired charge transport in biological systems

NASA Astrophysics Data System (ADS)

Miller, John H.; Villagrán, Martha Y. Suárez; Maric, Sladjana; Briggs, James M.

2015-03-01

We examine the physics behind some of the causes (e.g., hole migration and localization that cause incorrect base pairing in DNA) and effects (due to amino acid replacements affecting mitochondrial charge transport) of disease-implicated point mutations, with emphasis on mutations affecting mitochondrial DNA (mtDNA). First we discuss hole transport and localization in DNA, including some of our quantum mechanical modeling results, as they relate to certain mutations in cancer. Next, we give an overview of electron and proton transport in the mitochondrial electron transport chain, and how such transport can become impaired by mutations implicated in neurodegenerative diseases, cancer, and other major illnesses. In particular, we report on our molecular dynamics (MD) studies of a leucine→arginine amino acid replacement in ATP synthase, encoded by the T→G point mutation at locus 8993 of mtDNA. This mutation causes Leigh syndrome, a devastating maternally inherited neuromuscular disorder, and has been found to trigger rapid tumor growth in prostate cancer cell lines. Our MD results suggest, for the first time, that this mutation adversely affects water channels that transport protons to and from the c-ring of the rotary motor ATP synthase, thus impairing the ability of the motor to produce ATP. Finally, we discuss possible future research topics for biological physics, such as mitochondrial complex I, a large proton-pumping machine whose physics remains poorly understood.

Growth Failure in Children with Kidney Disease

MedlinePlus

... Ira Davis, M.D.; Ann Guillott, M.D.; Steve Alexander, M.D.; Deborah Kees-Folts, M.D.; Alicia Neu, M.D.; Steve Wassner, M.D.; John Brandt, M.D.; and ... Coordinating Committees Strategic Plans & Reports Research Areas FAQs Jobs at NIDDK Visit Us Contact Us News News ...

Microsecond Simulations of DNA and Ion Transport in Nanopores with Novel Ion-Ion and Ion-Nucleotides Effective Potentials

PubMed Central

De Biase, Pablo M.; Markosyan, Suren; Noskov, Sergei

2014-01-01

We developed a novel scheme based on the Grand-Canonical Monte-Carlo/Brownian Dynamics (GCMC/BD) simulations and have extended it to studies of ion currents across three nanopores with the potential for ssDNA sequencing: solid-state nanopore Si3N4, α-hemolysin, and E111N/M113Y/K147N mutant. To describe nucleotide-specific ion dynamics compatible with ssDNA coarse-grained model, we used the Inverse Monte-Carlo protocol, which maps the relevant ion-nucleotide distribution functions from an all-atom MD simulations. Combined with the previously developed simulation platform for Brownian Dynamic (BD) simulations of ion transport, it allows for microsecond- and millisecond-long simulations of ssDNA dynamics in nanopore with a conductance computation accuracy that equals or exceeds that of all-atom MD simulations. In spite of the simplifications, the protocol produces results that agree with the results of previous studies on ion conductance across open channels and provide direct correlations with experimentally measured blockade currents and ion conductances that have been estimated from all-atom MD simulations. PMID:24738152

Molecular dynamics simulations of graphoepitaxy of organic semiconductors, sexithiophene, and pentacene: Molecular-scale mechanisms of organic graphoepitaxy

NASA Astrophysics Data System (ADS)

Ikeda, Susumu

2018-03-01

Molecular dynamics (MD) simulations of the organic semiconductors α-sexithiophene (6T) and pentacene were carried out to clarify the mechanism of organic graphoepitaxy at the molecular level. First, the models of the grooved substrates were made and the surfaces of the inside of the grooves were modified with -OH or -OSi(CH3)3, making the surfaces hydrophilic or hydrophobic. By the MD simulations of 6T, it was found that three stable azimuthal directions exist (0, ˜45, and 90° the angle that the c-axis makes with the groove), being consistent with experimental results. MD simulations of deposition processes of 6T and pentacene were also carried out, and pentacene molecules showed the spontaneous formation of herringbone packing during deposition. Some pentacene molecules stood on the surface and formed a cluster whose a-axis was parallel to the groove. It is expected that a deep understanding of the molecular-scale mechanisms will lead graphoepitaxy to practical applications, improving the performance of organic devices.

Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon

NASA Astrophysics Data System (ADS)

Dong, Haikuan; Fan, Zheyong; Shi, Libin; Harju, Ari; Ala-Nissila, Tapio

2018-03-01

Molecular dynamics (MD) simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using Fourier's law in nonequilibrium MD (NEMD) simulations. These two methods have not been systematically compared for materials with different dimensions and inconsistencies between them have been occasionally reported in the literature. Here we give an in-depth comparison of them in terms of heat transport in three allotropes of Si: three-dimensional bulk silicon, two-dimensional silicene, and quasi-one-dimensional silicon nanowire. By multiplying the correlation time in the Green-Kubo formula with an appropriate effective group velocity, we can express the running thermal conductivity in the EMD method as a function of an effective length and directly compare it to the length-dependent thermal conductivity in the NEMD method. We find that the two methods quantitatively agree with each other for all the systems studied, firmly establishing their equivalence in computing thermal conductivity.

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

DOE PAGES

Oyedele, Akinola; Mcnutt, Nicholas W.; Rios, Orlando; ...

2016-05-16

Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replacedmore » by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.« less

Neuroimmune Interface in the Comorbidity between Alcohol Use Disorder and Major Depression

PubMed Central

Neupane, Sudan Prasad

2016-01-01

Bidirectional communication links operate between the brain and the body. Afferent immune-to-brain signals are capable of inducing changes in mood and behavior. Chronic heavy alcohol drinking, typical of alcohol use disorder (AUD), is one such factor that provokes an immune response in the periphery that, by means of circulatory cytokines and other neuroimmune mediators, ultimately causes alterations in the brain function. Alcohol can also directly impact the immune functions of microglia, the resident immune cells of the central nervous system (CNS). Several lines of research have established the contribution of specific inflammatory mediators in the development and progression of depressive illness. Much of the available evidence in this field stems from cross-sectional data on the immune interactions between isolated AUD and major depression (MD). Given their heterogeneity as disease entities with overlapping symptoms and shared neuroimmune correlates, it is no surprise that systemic and CNS inflammation could be a critical determinant of the frequent comorbidity between AUD and MD. This review presents a summary and analysis of the extant literature on neuroimmune interface in the AUD–MD comorbidity. PMID:28082989

Characterization of Bitumen Micro-Mechanical Behaviors Using AFM, Phase Dynamics Theory and MD Simulation.

PubMed

Hou, Yue; Wang, Linbing; Wang, Dawei; Guo, Meng; Liu, Pengfei; Yu, Jianxin

2017-02-21

Fundamental understanding of micro-mechanical behaviors in bitumen, including phase separation, micro-friction, micro-abrasion, etc., can help the pavement engineers better understand the bitumen mechanical performances at macroscale. Recent researches show that the microstructure evolution in bitumen will directly affect its surface structure and micro-mechanical performance. In this study, the bitumen microstructure and micro-mechanical behaviors are studied using Atomic Force Microscopy (AFM) experiments, Phase Dynamics Theory and Molecular Dynamics (MD) Simulation. The AFM experiment results show that different phase-structure will occur at the surface of the bitumen samples under certain thermodynamic conditions at microscale. The phenomenon can be explained using the phase dynamics theory, where the effects of stability parameter and temperature on bitumen microstructure and micro-mechanical behavior are studied combined with MD Simulation. Simulation results show that the saturates phase, in contrast to the naphthene aromatics phase, plays a major role in bitumen micro-mechanical behavior. A high stress zone occurs at the interface between the saturates phase and the naphthene aromatics phase, which may form discontinuities that further affect the bitumen frictional performance.

Characterization of Bitumen Micro-Mechanical Behaviors Using AFM, Phase Dynamics Theory and MD Simulation

PubMed Central

Hou, Yue; Wang, Linbing; Wang, Dawei; Guo, Meng; Liu, Pengfei; Yu, Jianxin

2017-01-01

Fundamental understanding of micro-mechanical behaviors in bitumen, including phase separation, micro-friction, micro-abrasion, etc., can help the pavement engineers better understand the bitumen mechanical performances at macroscale. Recent researches show that the microstructure evolution in bitumen will directly affect its surface structure and micro-mechanical performance. In this study, the bitumen microstructure and micro-mechanical behaviors are studied using Atomic Force Microscopy (AFM) experiments, Phase Dynamics Theory and Molecular Dynamics (MD) Simulation. The AFM experiment results show that different phase-structure will occur at the surface of the bitumen samples under certain thermodynamic conditions at microscale. The phenomenon can be explained using the phase dynamics theory, where the effects of stability parameter and temperature on bitumen microstructure and micro-mechanical behavior are studied combined with MD Simulation. Simulation results show that the saturates phase, in contrast to the naphthene aromatics phase, plays a major role in bitumen micro-mechanical behavior. A high stress zone occurs at the interface between the saturates phase and the naphthene aromatics phase, which may form discontinuities that further affect the bitumen frictional performance. PMID:28772570

Comprehensive QTL mapping survey dissects the complex fruit texture physiology in apple (Malus x domestica Borkh.).

PubMed

Longhi, Sara; Moretto, Marco; Viola, Roberto; Velasco, Riccardo; Costa, Fabrizio

2012-02-01

Fruit ripening is a complex physiological process in plants whereby cell wall programmed changes occur mainly to promote seed dispersal. Cell wall modification also directly regulates the textural properties, a fundamental aspect of fruit quality. In this study, two full-sib populations of apple, with 'Fuji' as the common maternal parent, crossed with 'Delearly' and 'Pink Lady', were used to understand the control of fruit texture by QTL mapping and in silico gene mining. Texture was dissected with a novel high resolution phenomics strategy, simultaneously profiling both mechanical and acoustic fruit texture components. In 'Fuji × Delearly' nine linkage groups were associated with QTLs accounting from 15.6% to 49% of the total variance, and a highly significant QTL cluster for both textural components was mapped on chromosome 10 and co-located with Md-PG1, a polygalacturonase gene that, in apple, is known to be involved in cell wall metabolism processes. In addition, other candidate genes related to Md-NOR and Md-RIN transcription factors, Md-Pel (pectate lyase), and Md-ACS1 were mapped within statistical intervals. In 'Fuji × Pink Lady', a smaller set of linkage groups associated with the QTLs identified for fruit texture (15.9-34.6% variance) was observed. The analysis of the phenotypic variance over a two-dimensional PCA plot highlighted a transgressive segregation for this progeny, revealing two QTL sets distinctively related to both mechanical and acoustic texture components. The mining of the apple genome allowed the discovery of the gene inventory underlying each QTL, and functional profile assessment unravelled specific gene expression patterns of these candidate genes.

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Saether, E.; Glaessgen, E.H.; Yamakov, V.

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin; Saether, Erik; Glaessgen, Edward H/.

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Surface orientation effects on bending properties of surgical mesh are independent of tensile properties.

PubMed

Simon, David D; Andrews, Sharon M; Robinson-Zeigler, Rebecca; Valdes, Thelma; Woods, Terry O

2018-02-01

Current mechanical testing of surgical mesh focuses primarily on tensile properties even though implanted devices are not subjected to pure tensile loads. Our objective was to determine the flexural (bending) properties of surgical mesh and determine if they correlate with mesh tensile properties. The flexural rigidity values of 11 different surgical mesh designs were determined along three textile directions (machine, cross-machine, and 45° to machine; n = 5 for each) using ASTM D1388-14 while tracking surface orientation. Tensile testing was also performed on the same specimens using ASTM D882-12. Linear regressions were performed to compare mesh flexural rigidity to mesh thickness, areal mass density, filament diameter, ultimate tensile strength, and maximum extension. Of 33 mesh specimen groups, 30 had significant differences in flexural rigidity values when comparing surface orientations (top and bottom). Flexural rigidity and mesh tensile properties also varied with textile direction (machine and cross-machine). There was no strong correlation between the flexural and tensile properties, with mesh thickness having the best overall correlation with flexural rigidity. Currently, surface orientation is not indicated on marketed surgical mesh, and a single mesh may behave differently depending on the direction of loading. The lack of correlation between flexural stiffness and tensile properties indicates the need to examine mesh bending stiffness to provide a more comprehensive understanding of surgical mesh mechanical behaviors. Further investigation is needed to determine if these flexural properties result in the surgical mesh behaving mechanically different depending on implantation direction. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 854-862, 2018. © 2017 Wiley Periodicals, Inc.

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

Wang Yinan; Shi Handuo; Xiong Zhaoxi

We present a unified universal quantum cloning machine, which combines several different existing universal cloning machines together, including the asymmetric case. In this unified framework, the identical pure states are projected equally into each copy initially constituted by input and one half of the maximally entangled states. We show explicitly that the output states of those universal cloning machines are the same. One importance of this unified cloning machine is that the cloning procession is always the symmetric projection, which reduces dramatically the difficulties for implementation. Also, it is found that this unified cloning machine can be directly modified tomore » the general asymmetric case. Besides the global fidelity and the single-copy fidelity, we also present all possible arbitrary-copy fidelities.« less

Apparatus for electrical-assisted incremental forming and process thereof

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

Roth, John; Cao, Jian

A process and apparatus for forming a sheet metal component using an electric current passing through the component. The process can include providing an incremental forming machine, the machine having at least one arcuate tipped tool and at least electrode spaced a predetermined distance from the arcuate tipped tool. The machine is operable to perform a plurality of incremental deformations on the sheet metal component using the arcuate tipped tool. The machine is also operable to apply an electric direct current through the electrode into the sheet metal component at the predetermined distance from the arcuate tipped tool while themore » machine is forming the sheet metal component.« less

The effect of CNC and manual laser machining on electrical resistance of HDPE/MWCNT composite

NASA Astrophysics Data System (ADS)

Mohammadi, Fatemeh; Farshbaf Zinati, Reza; Fattahi, A. M.

2018-05-01

In this study, electrical conductivity of high-density polyethylene (HDPE)/multi-walled carbon nanotube (MWCNT) composite was investigated after laser machining. To this end, produced using plastic injection process, nano-composite samples were laser machined with various combinations of input parameters such as feed rate (35, 45, and 55 mm/min), feed angle with injection flow direction (0°, 45°, and 90°), and MWCNT content (0.5, 1, and 1.5 wt%). The angle between laser feed and injected flow direction was set via either of two different methods: CNC programming and manual setting. The results showed that the parameters of angle between laser line and melt flow direction and feed rate were both found to have statistically significance and physical impacts on electrical resistance of the samples in manual setting. Also, maximum conductivity was seen when the angle between laser line and melt flow direction was set to 90° in manual setting, and maximum conductivity was seen at feed rate of 55 mm/min in both of CNC programming and manual setting.

75 FR 50878 - Airworthiness Directives; McDonnell Douglas Corporation Model MD-90-30 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-18

... support fitting for the MLG failing during gear extension and subsequently damaging the hydraulic system... retract cylinder support fitting for the MLG, which could adversely affect the airplane's safe landing... service information identified in this AD, contact Boeing Commercial Airplanes, Attention: Data & Services...

21 CFR 312.145 - Guidance documents.

Code of Federal Regulations, 2014 CFR

2014-04-01

... HUMAN USE INVESTIGATIONAL NEW DRUG APPLICATION Miscellaneous § 312.145 Guidance documents. (a) FDA has... of Drug Information, Center for Drug Evaluation and Research, Food and Drug Administration, 10903 New Hampshire Ave., Silver Spring, MD 20993-0002. A request for a copy of the CBER list should be directed to...

21 CFR 312.145 - Guidance documents.

Code of Federal Regulations, 2013 CFR

2013-04-01

... HUMAN USE INVESTIGATIONAL NEW DRUG APPLICATION Miscellaneous § 312.145 Guidance documents. (a) FDA has... of Drug Information, Center for Drug Evaluation and Research, Food and Drug Administration, 10903 New Hampshire Ave., Silver Spring, MD 20993-0002. A request for a copy of the CBER list should be directed to...

21 CFR 312.145 - Guidance documents.

Code of Federal Regulations, 2012 CFR

2012-04-01

... HUMAN USE INVESTIGATIONAL NEW DRUG APPLICATION Miscellaneous § 312.145 Guidance documents. (a) FDA has... of Drug Information, Center for Drug Evaluation and Research, Food and Drug Administration, 10903 New Hampshire Ave., Silver Spring, MD 20993-0002. A request for a copy of the CBER list should be directed to...

21 CFR 312.145 - Guidance documents.

Code of Federal Regulations, 2011 CFR

2011-04-01

... HUMAN USE INVESTIGATIONAL NEW DRUG APPLICATION Miscellaneous § 312.145 Guidance documents. (a) FDA has... of Drug Information, Center for Drug Evaluation and Research, Food and Drug Administration, 10903 New Hampshire Ave., Silver Spring, MD 20993-0002. A request for a copy of the CBER list should be directed to...

Grantee Spotlight: Manuel L. Penichet, M.D., Ph.D. - Reprogramming the Immune System to Kill Cancer

Cancer.gov

Dr. Manuel L. Penichet, former CURE K01 trainee and NCI R01 grantee, aims to genetically engineer antibodies that can be used to directly target and eliminate cancer cells and also stimulate the body’s immune system to fight and destroy cancer.

78 FR 65180 - Airworthiness Directives; MD Helicopters, Inc., Helicopters

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-31

... reducing the retirement life of each tail rotor blade (blade), performing a one-time visual inspection of... required reporting information to the FAA within 24 hours following the one-time inspection. Since we... pitting and the shot peen surface's condition in addition to cracks and corrosion, and adds certain part...

Directional hyperspectral observations to detect plant stress with the PRI and SIF in a cornfield

USDA-ARS?s Scientific Manuscript database

We examined the impact of drought stress and temperature on plant hyperspectral, fluorescence, and photosynthetic responses during the 2012 growing season at an experimental USDA (United States Department of Agriculture) cornfield in Beltsville, MD USA. The manipulations included 4 nitrogen (N) appl...

Allocating dissipation across a molecular machine cycle to maximize flux

PubMed Central

Brown, Aidan I.; Sivak, David A.

2017-01-01

Biomolecular machines consume free energy to break symmetry and make directed progress. Nonequilibrium ATP concentrations are the typical free energy source, with one cycle of a molecular machine consuming a certain number of ATP, providing a fixed free energy budget. Since evolution is expected to favor rapid-turnover machines that operate efficiently, we investigate how this free energy budget can be allocated to maximize flux. Unconstrained optimization eliminates intermediate metastable states, indicating that flux is enhanced in molecular machines with fewer states. When maintaining a set number of states, we show that—in contrast to previous findings—the flux-maximizing allocation of dissipation is not even. This result is consistent with the coexistence of both “irreversible” and reversible transitions in molecular machine models that successfully describe experimental data, which suggests that, in evolved machines, different transitions differ significantly in their dissipation. PMID:29073016

Does machine perfusion decrease ischemia reperfusion injury?

PubMed

Bon, D; Delpech, P-O; Chatauret, N; Hauet, T; Badet, L; Barrou, B

2014-06-01

In 1990's, use of machine perfusion for organ preservation has been abandoned because of improvement of preservation solutions, efficient without perfusion, easy to use and cheaper. Since the last 15 years, a renewed interest for machine perfusion emerged based on studies performed on preclinical model and seems to make consensus in case of expanded criteria donors or deceased after cardiac death donations. We present relevant studies highlighted the efficiency of preservation with hypothermic machine perfusion compared to static cold storage. Machines for organ preservation being in constant evolution, we also summarized recent developments included direct oxygenation of the perfusat. Machine perfusion technology also enables organ reconditioning during the last hours of preservation through a short period of perfusion on hypothermia, subnormothermia or normothermia. We present significant or low advantages for machine perfusion against ischemia reperfusion injuries regarding at least one primary parameter: risk of DFG, organ function or graft survival. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

A Conversation Among the IAS-USA Board of Directors: Hot Topics and Emerging Data in HIV Research and Care.

PubMed

Benson, Constance A; Currier, Judith S; Del Rio, Carlos; Gallant, Joel E; Gulick, Roy M; Marrazzo, Jeanne M; Richman, Douglas D; Saag, Michael S; Schooley, Robert T; Volberding, Paul A

The IAS-USA volunteer Board of Directors met in October 2016 for its annual meeting. For the second year, the Board conducted a live, hour-long, interactive, roundtable webinar covering current questions and issues in HIV research, prevention, and care. Important highlights from the Board's discussion, which was moderated by Paul A. Volberding, MD, are included below. Members of the IAS-USA volunteer Board of Directors are Constance A. Benson, MD; Judith S. Currier, MD; Carlos del Rio, MD; Joel E. Gallant, MD, MPH; Roy M. Gulick, MD, MPH; Jeanne M. Marrazzo, MD, MPH; Douglas D. Richman, MD; Michael S. Saag, MD; Robert T. Schooley, MD; and Paul A. Volberding, MD.

Machining process influence on the chip form and surface roughness by neuro-fuzzy technique

NASA Astrophysics Data System (ADS)

Anicic, Obrad; Jović, Srđan; Aksić, Danilo; Skulić, Aleksandar; Nedić, Bogdan

2017-04-01

The main aim of the study was to analyze the influence of six machining parameters on the chip shape formation and surface roughness as well during turning of Steel 30CrNiMo8. Three components of cutting forces were used as inputs together with cutting speed, feed rate, and depth of cut. It is crucial for the engineers to use optimal machining parameters to get the best results or to high control of the machining process. Therefore, there is need to find the machining parameters for the optimal procedure of the machining process. Adaptive neuro-fuzzy inference system (ANFIS) was used to estimate the inputs influence on the chip shape formation and surface roughness. According to the results, the cutting force in direction of the depth of cut has the highest influence on the chip form. The testing error for the cutting force in direction of the depth of cut has testing error 0.2562. This cutting force determines the depth of cut. According to the results, the depth of cut has the highest influence on the surface roughness. Also the depth of cut has the highest influence on the surface roughness. The testing error for the cutting force in direction of the depth of cut has testing error 5.2753. Generally the depth of cut and the cutting force which provides the depth of cut are the most dominant factors for chip forms and surface roughness. Any small changes in depth of cut or in cutting force which provide the depth of cut could drastically affect the chip form or surface roughness of the working material.

Stochastic annealing simulations of defect interactions among subcascades

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

Heinisch, H.L.; Singh, B.N.

1997-04-01

The effects of the subcascade structure of high energy cascades on the temperature dependencies of annihilation, clustering and free defect production are investigated. The subcascade structure is simulated by closely spaced groups of lower energy MD cascades. The simulation results illustrate the strong influence of the defect configuration existing in the primary damage state on subsequent intracascade evolution. Other significant factors affecting the evolution of the defect distribution are the large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. Annealing simulations are also performedmore » on high-energy, subcascade-producing cascades generated with the binary collision approximation and calibrated to MD results.« less

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

Bischoff, A. J., E-mail: alina.bischoff@iom-leipzig.de; Arabi-Hashemi, A.; Ehrhardt, M.

Combining experimental methods and classical molecular dynamics (MD) computer simulations, we explore the martensitic transformation in Fe{sub 70}Pd{sub 30} ferromagnetic shape memory alloy thin films induced by laser shock peening. X-ray diffraction and scanning electron microscope measurements at shock wave pressures of up to 2.5 GPa reveal formation of martensitic variants with preferred orientation of the shorter c-axis of the tetragonal unit cell perpendicular to the surface plane. Moreover, consequential merging of growth islands on the film surface is observed. MD simulations unveil the underlying physics that are characterized by an austenite-martensite transformation with a preferential alignment of the c-axis alongmore » the propagation direction of the shock wave, resulting in flattening and in-plane expansion of surface features.« less

Application of bi-Helmholtz nonlocal elasticity and molecular simulations to the dynamical response of carbon nanotubes

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

Koutsoumaris, C. Chr.; Tsamasphyros, G. J.; Vogiatzis, G. G.

2015-12-31

The nonlocal theory of elasticity is employed for the study of the free vibrations of carbon nanotubes (CNT). For the first time, a bi-Helmholtz operator has been used instead of the standard Helmholtz operator in a nonlocal beam model. Alongside the continuum formulation and its numerical solution, atomistic Molecular Dynamics (MD) simulations have been conducted in order to directly evaluate the eigenfrequencies of vibrating CNTs with a minimum of adjustable parameters. Our results show that the bi-Helmholtz operator is the most appropriate one to fit MD simulation results. However, the estimation of vibration eigenfrequencies from molecular simulations still remains anmore » open (albeit well-posed) problem.« less

Defect detection and classification of machined surfaces under multiple illuminant directions

NASA Astrophysics Data System (ADS)

Liao, Yi; Weng, Xin; Swonger, C. W.; Ni, Jun

2010-08-01

Continuous improvement of product quality is crucial to the successful and competitive automotive manufacturing industry in the 21st century. The presence of surface porosity located on flat machined surfaces such as cylinder heads/blocks and transmission cases may allow leaks of coolant, oil, or combustion gas between critical mating surfaces, thus causing damage to the engine or transmission. Therefore 100% inline inspection plays an important role for improving product quality. Although the techniques of image processing and machine vision have been applied to machined surface inspection and well improved in the past 20 years, in today's automotive industry, surface porosity inspection is still done by skilled humans, which is costly, tedious, time consuming and not capable of reliably detecting small defects. In our study, an automated defect detection and classification system for flat machined surfaces has been designed and constructed. In this paper, the importance of the illuminant direction in a machine vision system was first emphasized and then the surface defect inspection system under multiple directional illuminations was designed and constructed. After that, image processing algorithms were developed to realize 5 types of 2D or 3D surface defects (pore, 2D blemish, residue dirt, scratch, and gouge) detection and classification. The steps of image processing include: (1) image acquisition and contrast enhancement (2) defect segmentation and feature extraction (3) defect classification. An artificial machined surface and an actual automotive part: cylinder head surface were tested and, as a result, microscopic surface defects can be accurately detected and assigned to a surface defect class. The cycle time of this system can be sufficiently fast that implementation of 100% inline inspection is feasible. The field of view of this system is 150mm×225mm and the surfaces larger than the field of view can be stitched together in software.

Development of a low energy micro sheet forming machine

NASA Astrophysics Data System (ADS)

Razali, A. R.; Ann, C. T.; Shariff, H. M.; Kasim, N. I.; Musa, M. A.; Ahmad, A. F.

2017-10-01

It is expected that with the miniaturization of materials being processed, energy consumption is also being `miniaturized' proportionally. The focus of this study was to design a low energy micro-sheet-forming machine for thin sheet metal application and fabricate a low direct current powered micro-sheet-forming machine. A prototype of low energy system for a micro-sheet-forming machine which includes mechanical and electronic elements was developed. The machine was tested for its performance in terms of natural frequency, punching forces, punching speed and capability, energy consumption (single punch and frequency-time based). Based on the experiments, the machine can do 600 stroke per minute and the process is unaffected by the machine's natural frequency. It was also found that sub-Joule of power was required for a single stroke of punching/blanking process. Up to 100micron thick carbon steel shim was successfully tested and punched. It concludes that low power forming machine is feasible to be developed and be used to replace high powered machineries to form micro-products/parts.

Hybrid EEG-EOG brain-computer interface system for practical machine control.

PubMed

Punsawad, Yunyong; Wongsawat, Yodchanan; Parnichkun, Manukid

2010-01-01

Practical issues such as accuracy with various subjects, number of sensors, and time for training are important problems of existing brain-computer interface (BCI) systems. In this paper, we propose a hybrid framework for the BCI system that can make machine control more practical. The electrooculogram (EOG) is employed to control the machine in the left and right directions while the electroencephalogram (EEG) is employed to control the forword, no action, and complete stop motions of the machine. By using only 2-channel biosignals, the average classification accuracy of more than 95% can be achieved.

Studying depression using imaging and machine learning methods.

PubMed

Patel, Meenal J; Khalaf, Alexander; Aizenstein, Howard J

2016-01-01

Depression is a complex clinical entity that can pose challenges for clinicians regarding both accurate diagnosis and effective timely treatment. These challenges have prompted the development of multiple machine learning methods to help improve the management of this disease. These methods utilize anatomical and physiological data acquired from neuroimaging to create models that can identify depressed patients vs. non-depressed patients and predict treatment outcomes. This article (1) presents a background on depression, imaging, and machine learning methodologies; (2) reviews methodologies of past studies that have used imaging and machine learning to study depression; and (3) suggests directions for future depression-related studies.