Process-Oriented Worked Examples: Improving Transfer Performance through Enhanced Understanding

ERIC Educational Resources Information Center

van Gog, Tamara; Paas, Fred; van Merrienboer, Jeroen J. G.

2004-01-01

The research on worked examples has shown that for novices, studying worked examples is often a more effective and efficient way of learning than solving conventional problems. This theoretical paper argues that adding process-oriented information to worked examples can further enhance transfer performance, especially for complex cognitive skills…

Information thermodynamics of near-equilibrium computation

NASA Astrophysics Data System (ADS)

Prokopenko, Mikhail; Einav, Itai

2015-06-01

In studying fundamental physical limits and properties of computational processes, one is faced with the challenges of interpreting primitive information-processing functions through well-defined information-theoretic as well as thermodynamic quantities. In particular, transfer entropy, characterizing the function of computational transmission and its predictability, is known to peak near critical regimes. We focus on a thermodynamic interpretation of transfer entropy aiming to explain the underlying critical behavior by associating information flows intrinsic to computational transmission with particular physical fluxes. Specifically, in isothermal systems near thermodynamic equilibrium, the gradient of the average transfer entropy is shown to be dynamically related to Fisher information and the curvature of system's entropy. This relationship explicitly connects the predictability, sensitivity, and uncertainty of computational processes intrinsic to complex systems and allows us to consider thermodynamic interpretations of several important extreme cases and trade-offs.

Cellular complexity in subcortical white matter: a distributed control circuit?

PubMed

Colombo, Jorge A

2018-03-01

The subcortical white matter (SWM) has been traditionally considered as a site for passive-neutral-information transfer through cerebral cortex association and projection fibers. Yet, the presence of subcortical neuronal and glial "interstitial" cells expressing immunolabelled neurotransmitters/neuromodulators and synaptic vesicular proteins, and recent immunohistochemical and electrophysiological observations on the rat visual cortex as well as interactive regulation of myelinating processes support the possibility that SWM nests subcortical, regionally variable, distributed neuronal-glial circuits, that could influence information transfer. Their hypothetical involvement in regulating the timing and signal transfer probability at the SWM axonal components ought to be considered and experimentally analysed. Thus, the "interstitial" neuronal cells-associated with local glial cells-traditionally considered to be vestigial and functionally inert under normal conditions, they may well turn to be critical in regulating information transfer at the SWM.

Elucidating nitric oxide synthase domain interactions by molecular dynamics.

PubMed

Hollingsworth, Scott A; Holden, Jeffrey K; Li, Huiying; Poulos, Thomas L

2016-02-01

Nitric oxide synthase (NOS) is a multidomain enzyme that catalyzes the production of nitric oxide (NO) by oxidizing L-Arg to NO and L-citrulline. NO production requires multiple interdomain electron transfer steps between the flavin mononucleotide (FMN) and heme domain. Specifically, NADPH-derived electrons are transferred to the heme-containing oxygenase domain via the flavin adenine dinucleotide (FAD) and FMN containing reductase domains. While crystal structures are available for both the reductase and oxygenase domains of NOS, to date there is no atomic level structural information on domain interactions required for the final FMN-to-heme electron transfer step. Here, we evaluate a model of this final electron transfer step for the heme-FMN-calmodulin NOS complex based on the recent biophysical studies using a 105-ns molecular dynamics trajectory. The resulting equilibrated complex structure is very stable and provides a detailed prediction of interdomain contacts required for stabilizing the NOS output state. The resulting equilibrated complex model agrees well with previous experimental work and provides a detailed working model of the final NOS electron transfer step required for NO biosynthesis. © 2015 The Protein Society.

Multiscale analysis of information dynamics for linear multivariate processes.

PubMed

Faes, Luca; Montalto, Alessandro; Stramaglia, Sebastiano; Nollo, Giandomenico; Marinazzo, Daniele

2016-08-01

In the study of complex physical and physiological systems represented by multivariate time series, an issue of great interest is the description of the system dynamics over a range of different temporal scales. While information-theoretic approaches to the multiscale analysis of complex dynamics are being increasingly used, the theoretical properties of the applied measures are poorly understood. This study introduces for the first time a framework for the analytical computation of information dynamics for linear multivariate stochastic processes explored at different time scales. After showing that the multiscale processing of a vector autoregressive (VAR) process introduces a moving average (MA) component, we describe how to represent the resulting VARMA process using statespace (SS) models and how to exploit the SS model parameters to compute analytical measures of information storage and information transfer for the original and rescaled processes. The framework is then used to quantify multiscale information dynamics for simulated unidirectionally and bidirectionally coupled VAR processes, showing that rescaling may lead to insightful patterns of information storage and transfer but also to potentially misleading behaviors.

Darwinian demons, evolutionary complexity, and information maximization.

PubMed

Krakauer, David C

2011-09-01

Natural selection is shown to be an extended instance of a Maxwell's demon device. A demonic selection principle is introduced that states that organisms cannot exceed the complexity of their selective environment. Thermodynamic constraints on error repair impose a fundamental limit to the rate that information can be transferred from the environment (via the selective demon) to the genome. Evolved mechanisms of learning and inference can overcome this limitation, but remain subject to the same fundamental constraint, such that plastic behaviors cannot exceed the complexity of reward signals. A natural measure of evolutionary complexity is provided by mutual information, and niche construction activity--the organismal contribution to the construction of selection pressures--might in principle lead to its increase, bounded by thermodynamic free energy required for error correction.

Information transfer and synchronization among the scales of climate variability: clues for understanding anomalies and extreme events?

NASA Astrophysics Data System (ADS)

Palus, Milan

2017-04-01

Deeper understanding of complex dynamics of the Earth atmosphere and climate is inevitable for sustainable development, mitigation and adaptation strategies for global change and for prediction of and resilience against extreme events. Traditional (linear) approaches cannot explain or even detect nonlinear interactions of dynamical processes evolving on multiple spatial and temporal scales. Combination of nonlinear dynamics and information theory explains synchronization as a process of adjustment of information rates [1] and causal relations (à la Granger) as information transfer [2]. Information born in dynamical complexity or information transferred among systems on a way to synchronization might appear as an abstract quantity, however, information transfer is tied to a transfer of mass and energy, as demonstrated in a recent study using directed (causal) climate networks [2]. Recently, an information transfer across scales of atmospheric dynamics has been observed [3]. In particular, a climate oscillation with the period around 7-8 years has been identified as a factor influencing variability of surface air temperature (SAT) on shorter time scales. Its influence on the amplitude of the SAT annual cycle was estimated in the range 0.7-1.4 °C and the effect on the overall variability of the SAT anomalies (SATA) leads to the changes 1.5-1.7 °C in the annual SATA means. The strongest effect of the 7-8 year cycle was observed in the winter SATA means where it reaches 4-5 °C in central European station and reanalysis data [4]. In the dynamics of El Niño-Southern Oscillation, three principal time scales have been identified: the annual cycle (AC), the quasibiennial (QB) mode(s) and the low-frequency (LF) variability. An intricate causal network of information flows among these modes helps to understand the occurrence of extreme El Niño events, characterized by synchronization of the QB modes and AC, and modulation of the QB amplitude by the LF mode. The latter also influences the phase of the AC and QB modes. These examples provide an inspiration for a discussion how novel data analysis methods, based on topics from nonlinear dynamical systems, their synchronization, (Granger) causality and information transfer, in combination with dynamical and statistical models of different complexity, can help in understanding and prediction of climate variability on different scales and in estimating probability of occurrence of extreme climate events. [1] M. Palus, V. Komarek, Z. Hrncir, K. Sterbova, Phys. Rev. E, 63(4), 046211 (2001) http://www.cs.cas.cz/mp/epr/sir1-a.html [2] J. Hlinka, N. Jajcay, D. Hartman, M. Palus, Smooth Information Flow in Temperature Climate Network Reflects Mass Transport, submitted to Chaos. http://www.cs.cas.cz/mp/epr/vetry-a.html [3] M. Palus, Phys. Rev. Lett. 112 078702 (2014) http://www.cs.cas.cz/mp/epr/xf1-a.html [4] N. Jajcay, J. Hlinka, S. Kravtsov, A. A. Tsonis, M. Palus, Geophys. Res. Lett. 43(2), 902-909 (2016) http://www.cs.cas.cz/mp/epr/xfgrl1-a.html

Information transfer and information modification to identify the structure of cardiovascular and cardiorespiratory networks.

PubMed

Faes, Luca; Nollo, Giandomenico; Krohova, Jana; Czippelova, Barbora; Turianikova, Zuzana; Javorka, Michal

2017-07-01

To fully elucidate the complex physiological mechanisms underlying the short-term autonomic regulation of heart period (H), systolic and diastolic arterial pressure (S, D) and respiratory (R) variability, the joint dynamics of these variables need to be explored using multivariate time series analysis. This study proposes the utilization of information-theoretic measures to measure causal interactions between nodes of the cardiovascular/cardiorespiratory network and to assess the nature (synergistic or redundant) of these directed interactions. Indexes of information transfer and information modification are extracted from the H, S, D and R series measured from healthy subjects in a resting state and during postural stress. Computations are performed in the framework of multivariate linear regression, using bootstrap techniques to assess on a single-subject basis the statistical significance of each measure and of its transitions across conditions. We find patterns of information transfer and modification which are related to specific cardiovascular and cardiorespiratory mechanisms in resting conditions and to their modification induced by the orthostatic stress.

Estimating the decomposition of predictive information in multivariate systems

NASA Astrophysics Data System (ADS)

Faes, Luca; Kugiumtzis, Dimitris; Nollo, Giandomenico; Jurysta, Fabrice; Marinazzo, Daniele

2015-03-01

In the study of complex systems from observed multivariate time series, insight into the evolution of one system may be under investigation, which can be explained by the information storage of the system and the information transfer from other interacting systems. We present a framework for the model-free estimation of information storage and information transfer computed as the terms composing the predictive information about the target of a multivariate dynamical process. The approach tackles the curse of dimensionality employing a nonuniform embedding scheme that selects progressively, among the past components of the multivariate process, only those that contribute most, in terms of conditional mutual information, to the present target process. Moreover, it computes all information-theoretic quantities using a nearest-neighbor technique designed to compensate the bias due to the different dimensionality of individual entropy terms. The resulting estimators of prediction entropy, storage entropy, transfer entropy, and partial transfer entropy are tested on simulations of coupled linear stochastic and nonlinear deterministic dynamic processes, demonstrating the superiority of the proposed approach over the traditional estimators based on uniform embedding. The framework is then applied to multivariate physiologic time series, resulting in physiologically well-interpretable information decompositions of cardiovascular and cardiorespiratory interactions during head-up tilt and of joint brain-heart dynamics during sleep.

Energy transfer between surface-immobilized light-harvesting chlorophyll a/b complex (LHCII) studied by surface plasmon field-enhanced fluorescence spectroscopy (SPFS).

PubMed

Lauterbach, Rolf; Liu, Jing; Knoll, Wolfgang; Paulsen, Harald

2010-11-16

The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants can be viewed as a protein scaffold binding and positioning a large number of pigment molecules that combines rapid and efficient excitation energy transfer with effective protection of its pigments from photobleaching. These properties make LHCII potentially interesting as a light harvester (or a model thereof) in photoelectronic applications. Most of such applications would require the LHCII to be immobilized on a solid surface. In a previous study we showed the immobilization of recombinant LHCII on functionalized gold surfaces via a 6-histidine tag (His tag) in the protein moiety. In this work the occurrence and efficiency of Förster energy transfer between immobilized LHCII on a functionalized surface have been analyzed by surface plasmon field-enhanced fluorescence spectroscopy (SPFS). A near-infrared dye was attached to some but not all of the LHC complexes, serving as an energy acceptor to chlorophylls. Analysis of the energy transfer from chlorophylls to this acceptor dye yielded information about the extent of intercomplex energy transfer between immobilized LHCII.

Efficient Transfer Entropy Analysis of Non-Stationary Neural Time Series

PubMed Central

Vicente, Raul; Díaz-Pernas, Francisco J.; Wibral, Michael

2014-01-01

Information theory allows us to investigate information processing in neural systems in terms of information transfer, storage and modification. Especially the measure of information transfer, transfer entropy, has seen a dramatic surge of interest in neuroscience. Estimating transfer entropy from two processes requires the observation of multiple realizations of these processes to estimate associated probability density functions. To obtain these necessary observations, available estimators typically assume stationarity of processes to allow pooling of observations over time. This assumption however, is a major obstacle to the application of these estimators in neuroscience as observed processes are often non-stationary. As a solution, Gomez-Herrero and colleagues theoretically showed that the stationarity assumption may be avoided by estimating transfer entropy from an ensemble of realizations. Such an ensemble of realizations is often readily available in neuroscience experiments in the form of experimental trials. Thus, in this work we combine the ensemble method with a recently proposed transfer entropy estimator to make transfer entropy estimation applicable to non-stationary time series. We present an efficient implementation of the approach that is suitable for the increased computational demand of the ensemble method's practical application. In particular, we use a massively parallel implementation for a graphics processing unit to handle the computationally most heavy aspects of the ensemble method for transfer entropy estimation. We test the performance and robustness of our implementation on data from numerical simulations of stochastic processes. We also demonstrate the applicability of the ensemble method to magnetoencephalographic data. While we mainly evaluate the proposed method for neuroscience data, we expect it to be applicable in a variety of fields that are concerned with the analysis of information transfer in complex biological, social, and artificial systems. PMID:25068489

Charge Transfer Dissociation of Complex Oligosaccharides: Comparison with Collision-Induced Dissociation and Extreme Ultraviolet Dissociative Photoionization

NASA Astrophysics Data System (ADS)

Ropartz, David; Li, Pengfei; Fanuel, Mathieu; Giuliani, Alexandre; Rogniaux, Hélène; Jackson, Glen P.

2016-10-01

The structural characterization of oligosaccharides still challenges the field of analytical chemistry. Tandem mass spectrometry offers many advantages toward this aim, although the generic fragmentation method (low-energy collision-induced dissociation) shows clear limitations and is often insufficient to retrieve some essential structural information on these molecules. In this work, we present the first application of helium charge transfer dissociation (He-CTD) to characterize the structure of complex oligosaccharides. We compare this method with low-energy collision-induced dissociation and extreme-ultraviolet dissociative photoionization (XUV-DPI), which was shown previously to ensure the successful characterization of complex glycans. Similarly to what could be obtained by XUV-DPI, He-CTD provides a complete description of the investigated structures by producing many informative cross-ring fragments and no ambiguous fragmentation. Unlike XUV-DPI, which is performed at a synchrotron source, He-CTD has the undeniable advantage of being implementable in a conventional benchtop ion trap in a conventional laboratory setting.

Symbolic phase transfer entropy method and its application

NASA Astrophysics Data System (ADS)

Zhang, Ningning; Lin, Aijing; Shang, Pengjian

2017-10-01

In this paper, we introduce symbolic phase transfer entropy (SPTE) to infer the direction and strength of information flow among systems. The advantages of the proposed method are investigated by simulations on synthetic signals and real-world data. We demonstrate that symbolic phase transfer entropy is a robust and efficient tool to infer the information flow between complex systems. Based on the study of the synthetic data, we find a significant advantage of SPTE is its reduced sensitivity to noise. In addition, SPTE requires less amount of data than symbolic transfer entropy(STE). We analyze the direction and strength of information flow between six stock markets during the period from 2006 to 2016. The results indicate that the information flow among stocks varies over different periods. We also find that the interaction network pattern among stocks undergoes hierarchial reorganization with transition from one period to another. It is shown that the clusters are mainly classified according to period, and then by region. The stocks during the same time period are shown to drop into the same cluster.

Using social media to facilitate knowledge transfer in complex engineering environments: a primer for educators

NASA Astrophysics Data System (ADS)

Murphy, Glen; Salomone, Sonia

2013-03-01

While highly cohesive groups are potentially advantageous they are also often correlated with the emergence of knowledge and information silos based around those same functional or occupational clusters. Consequently, an essential challenge for engineering organisations wishing to overcome informational silos is to implement mechanisms that facilitate, encourage and sustain interactions between otherwise disconnected groups. This paper acts as a primer for those seeking to gain an understanding of the design, functionality and utility of a suite of software tools generically termed social media technologies in the context of optimising the management of tacit engineering knowledge. Underpinned by knowledge management theory and using detailed case examples, this paper explores how social media technologies achieve such goals, allowing for the transfer of knowledge by tapping into the tacit and explicit knowledge of disparate groups in complex engineering environments.

Using information theory to assess the communicative capacity of circulating microRNA.

PubMed

Finn, Nnenna A; Searles, Charles D

2013-10-11

The discovery of extracellular microRNAs (miRNAs) and their transport modalities (i.e., microparticles, exosomes, proteins and lipoproteins) has sparked theories regarding their role in intercellular communication. Here, we assessed the information transfer capacity of different miRNA transport modalities in human serum by utilizing basic principles of information theory. Zipf Statistics were calculated for each of the miRNA transport modalities identified in human serum. Our analyses revealed that miRNA-mediated information transfer is redundant, as evidenced by negative Zipf's Statistics with magnitudes greater than one. In healthy subjects, the potential communicative capacity of miRNA in complex with circulating proteins was significantly lower than that of miRNA encapsulated in circulating microparticles and exosomes. Moreover, the presence of coronary heart disease significantly lowered the communicative capacity of all circulating miRNA transport modalities. To assess the internal organization of circulating miRNA signals, Shannon's zero- and first-order entropies were calculated. Microparticles (MPs) exhibited the lowest Shannon entropic slope, indicating a relatively high capacity for information transfer. Furthermore, compared to the other miRNA transport modalities, MPs appeared to be the most efficient at transferring miRNA to cultured endothelial cells. Taken together, these findings suggest that although all transport modalities have the capacity for miRNA-based information transfer, MPs may be the simplest and most robust way to achieve miRNA-based signal transduction in sera. This study presents a novel method for analyzing the quantitative capacity of miRNA-mediated information transfer while providing insight into the communicative characteristics of distinct circulating miRNA transport modalities. Published by Elsevier Inc.

A Protocol for Using Förster Resonance Energy Transfer (FRET)-force Biosensors to Measure Mechanical Forces across the Nuclear LINC Complex.

PubMed

Arsenovic, Paul T; Bathula, Kranthidhar; Conway, Daniel E

2017-04-11

The LINC complex has been hypothesized to be the critical structure that mediates the transfer of mechanical forces from the cytoskeleton to the nucleus. Nesprin-2G is a key component of the LINC complex that connects the actin cytoskeleton to membrane proteins (SUN domain proteins) in the perinuclear space. These membrane proteins connect to lamins inside the nucleus. Recently, a Förster Resonance Energy Transfer (FRET)-force probe was cloned into mini-Nesprin-2G (Nesprin-TS (tension sensor)) and used to measure tension across Nesprin-2G in live NIH3T3 fibroblasts. This paper describes the process of using Nesprin-TS to measure LINC complex forces in NIH3T3 fibroblasts. To extract FRET information from Nesprin-TS, an outline of how to spectrally unmix raw spectral images into acceptor and donor fluorescent channels is also presented. Using open-source software (ImageJ), images are pre-processed and transformed into ratiometric images. Finally, FRET data of Nesprin-TS is presented, along with strategies for how to compare data across different experimental groups.

Does strategy instruction on the Rey-Osterrieth Complex Figure task lead to transferred performance improvement on the Modified Taylor Complex Figure task? A randomized controlled trial in school-aged children.

PubMed

Resch, Christine; Keulers, Esther; Martens, Rosa; van Heugten, Caroline; Hurks, Petra

2018-04-05

Providing children with organizational strategy instruction on the Rey Osterrieth Complex Figure (ROCF) has previously been found to improve organizational and accuracy performance on this task. It is unknown whether strategy instruction on the ROCF would also transfer to performance improvement on copying and the recall of another complex figure. Participants were 98 typically developing children (aged 9.5-12.6 years, M = 10.6). Children completed the ROCF (copy and recall) as a pretest. Approximately a month later, they were randomized to complete the ROCF with strategy instruction in the form of a stepwise administration of the ROCF or again in the standard format. All children then copied and recalled the Modified Taylor Complex Figure (MTCF). All productions were assessed in terms of organization, accuracy and completion time. Organization scores for the MTCF did not differ for the two groups for the copy production, but did differ for the recall production, indicating transfer. Accuracy and completion times did not differ between groups. Performance on all measures, except copy accuracy, improved between pretest ROCF and posttest MTCF production for both groups, suggesting practice effects. Findings indicate that transfer of strategy instruction from one complex figure to another is only present for organization of recalled information. The increase in RCF-OSS scores did not lead to a higher accuracy or a faster copy or recall.

Mixed Reality Meets Pharmaceutical Development.

PubMed

Forrest, William P; Mackey, Megan A; Shah, Vivek M; Hassell, Kerry M; Shah, Prashant; Wylie, Jennifer L; Gopinath, Janakiraman; Balderhaar, Henning; Li, Li; Wuelfing, W Peter; Helmy, Roy

2017-12-01

As science evolves, the need for more efficient and innovative knowledge transfer capabilities becomes evident. Advances in drug discovery and delivery sciences have directly impacted the pharmaceutical industry, though the added complexities have not shortened the development process. These added complexities also make it difficult for scientists to rapidly and effectively transfer knowledge to offset the lengthened drug development timelines. While webcams, camera phones, and iPads have been explored as potential new methods of real-time information sharing, the non-"hands-free" nature and lack of viewer and observer point-of-view render them unsuitable for the R&D laboratory or manufacturing setting. As an alternative solution, the Microsoft HoloLens mixed-reality headset was evaluated as a more efficient, hands-free method of knowledge transfer and information sharing. After completing a traditional method transfer between 3 R&D sites (Rahway, NJ; West Point, PA and Schnachen, Switzerland), a retrospective analysis of efficiency gain was performed through the comparison of a mock method transfer between NJ and PA sites using the HoloLens. The results demonstrated a minimum 10-fold gain in efficiency, weighing in from a savings in time, cost, and the ability to have real-time data analysis and discussion. In addition, other use cases were evaluated involving vendor and contract research/manufacturing organizations. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Using Social Media to Facilitate Knowledge Transfer in Complex Engineering Environments: A Primer for Educators

ERIC Educational Resources Information Center

Murphy, Glen; Salomone, Sonia

2013-01-01

While highly cohesive groups are potentially advantageous they are also often correlated with the emergence of knowledge and information silos based around those same functional or occupational clusters. Consequently, an essential challenge for engineering organisations wishing to overcome informational silos is to implement mechanisms that…

Complexity of genetic sequences modified by horizontal gene transfer and degraded-DNA uptake

NASA Astrophysics Data System (ADS)

Tremberger, George; Dehipawala, S.; Nguyen, A.; Cheung, E.; Sullivan, R.; Holden, T.; Lieberman, D.; Cheung, T.

2015-09-01

Horizontal gene transfer has been a major vehicle for efficient transfer of genetic materials among living species and could be one of the sources for noncoding DNA incorporation into a genome. Our previous study of lnc- RNA sequence complexity in terms of fractal dimension and information entropy shows a tight regulation among the studied genes in numerous diseases. The role of sequence complexity in horizontal transferred genes was investigated with Mealybug in symbiotic relation with a 139K genome microbe and Deinococcus radiodurans as examples. The fractal dimension and entropy showed correlation R-sq of 0.82 (N = 6) for the studied Deinococcus radiodurans sequences. For comparison the Deinococcus radiodurans oxidative stress tolerant catalase and superoxide dismutase genes under extracellular dGMP growth condition showed R-sq ~ 0.42 (N = 6); and the studied arsenate reductase horizontal transferred genes for toxicity survival in several microorganisms showed no correlation. Simulation results showed that R-sq < 0.4 would be improbable at less than one percent chance, suggestive of additional selection pressure when compared to the R-sq ~ 0.29 (N = 21) in the studied transferred genes in Mealybug. The mild correlation of R-sq ~ 0.5 for fractal dimension versus transcription level in the studied Deinococcus radiodurans sequences upon extracellular dGMP growth condition would suggest that lower fractal dimension with less electron density fluctuation favors higher transcription level.

Information technology in complex health services: organizational impediments to successful technology transfer and diffusion.

PubMed

Southon, F C; Sauer, C; Grant, C N

1997-01-01

To identify impediments to the successful transfer and implementation of packaged information systems through large, divisionalized health services. A case analysis of the failure of an implementation of a critical application in the Public Health System of the State of New South Wales, Australia, was carried out. This application had been proven in the United States environment. Interviews involving over 60 staff at all levels of the service were undertaken by a team of three. The interviews were recorded and analyzed for key themes, and the results were shared and compared to enable a continuing critical assessment. Two components of the transfer of the system were considered: the transfer from a different environment, and the diffusion throughout a large, divisionalized organization. The analyses were based on the Scott-Morton organizational fit framework. In relation to the first, it was found that there was a lack of fit in the business environments and strategies, organizational structures and strategy-structure pairing as well as the management process-roles pairing. The diffusion process experienced problems because of the lack of fit in the strategy-structure, strategy-structure-management processes, and strategy-structure-role relationships. The large-scale developments of integrated health services present great challenges to the efficient and reliable implementation of information technology, especially in large, divisionalized organizations. There is a need to take a more sophisticated approach to understanding the complexities of organizational factors than has traditionally been the case.

Transfer of the left-side bias effect in perceptual expertise: The case of simplified and traditional Chinese character recognition

PubMed Central

Liu, Tianyin; Yeh, Su-Ling

2018-01-01

The left-side bias (LSB) effect observed in face and expert Chinese character perception is suggested to be an expertise marker for visual object recognition. However, in character perception this effect is limited to characters printed in a familiar font (font-sensitive LSB effect). Here we investigated whether the LSB and font-sensitive LSB effects depend on participants’ familiarity with global structure or local component information of the stimuli through examining their transfer effects across simplified and traditional Chinese scripts: the two Chinese scripts share similar overall structures but differ in the visual complexity of local components in general. We found that LSB in expert Chinese character processing could be transferred to the Chinese script that the readers are unfamiliar with. In contrast, the font-sensitive LSB effect did not transfer, and was limited to characters with the visual complexity the readers were most familiar with. These effects suggest that the LSB effect may be generalized to another visual category with similar overall structures; in contrast, effects of within-category variations such as fonts may depend on familiarity with local component information of the stimuli, and thus may be limited to the exemplars of the category that experts are typically exposed to. PMID:29608570

The Deceptively Simple N170 Reflects Network Information Processing Mechanisms Involving Visual Feature Coding and Transfer Across Hemispheres

PubMed Central

Ince, Robin A. A.; Jaworska, Katarzyna; Gross, Joachim; Panzeri, Stefano; van Rijsbergen, Nicola J.; Rousselet, Guillaume A.; Schyns, Philippe G.

2016-01-01

A key to understanding visual cognition is to determine “where”, “when”, and “how” brain responses reflect the processing of the specific visual features that modulate categorization behavior—the “what”. The N170 is the earliest Event-Related Potential (ERP) that preferentially responds to faces. Here, we demonstrate that a paradigmatic shift is necessary to interpret the N170 as the product of an information processing network that dynamically codes and transfers face features across hemispheres, rather than as a local stimulus-driven event. Reverse-correlation methods coupled with information-theoretic analyses revealed that visibility of the eyes influences face detection behavior. The N170 initially reflects coding of the behaviorally relevant eye contralateral to the sensor, followed by a causal communication of the other eye from the other hemisphere. These findings demonstrate that the deceptively simple N170 ERP hides a complex network information processing mechanism involving initial coding and subsequent cross-hemispheric transfer of visual features. PMID:27550865

Tuning the Size of Nanoassembles: A Hierarchical Transfer of Information from Dendrimers to Polyion Complexes.

PubMed

Amaral, Sandra P; Tawara, Maun H; Fernandez-Villamarin, Marcos; Borrajo, Erea; Martínez-Costas, José; Vidal, Anxo; Riguera, Ricardo; Fernandez-Megia, Eduardo

2018-05-04

The generation of dendrimers is a powerful tool in the control of the size and biodistribution of polyion complexes (PIC). Using a combinatorial screening of six dendrimers (18-243 terminal groups) and five oppositely charged PEGylated copolymers, a dendrimer-to-PIC hierarchical transfer of structural information was revealed with PIC diameters that increased from 80 to 500 nm on decreasing the dendrimer generation. This rise in size, which was also accompanied by a micelle-to-vesicle transition, is interpreted according to a cone- to rod-shaped progression in the architecture of the unit PIC (uPIC). This precise size tuning enabled dendritic PICs to act as nanorulers for controlled biodistribution. Overall, a domino-like control of the size and biological properties of PIC that is not attainable with linear polymers is feasible through dendrimer generation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

MANAGING ELECTRONIC DATA TRANSFER IN ENVIRONMENTAL CLEANUPS

EPA Science Inventory

The use of computers and electronic information poses a complex problem for potential litigation in space law. The problem currently manifests itself in at least two ways. First, the Environmental Protection Agency (EPA) enforcement of Comprehensive Environmental Response, Compen...

Preface: cardiac control pathways: signaling and transport phenomena.

PubMed

Sideman, Samuel

2008-03-01

Signaling is part of a complex system of communication that governs basic cellular functions and coordinates cellular activity. Transfer of ions and signaling molecules and their interactions with appropriate receptors, transmembrane transport, and the consequent intracellular interactions and functional cellular response represent a complex system of interwoven phenomena of transport, signaling, conformational changes, chemical activation, and/or genetic expression. The well-being of the cell thus depends on a harmonic orchestration of all these events and the existence of control mechanisms that assure the normal behavior of the various parameters involved and their orderly expression. The ability of cells to sustain life by perceiving and responding correctly to their microenvironment is the basis for development, tissue repair, and immunity, as well as normal tissue homeostasis. Natural deviations, or human-induced interference in the signaling pathways and/or inter- and intracellular transport and information transfer, are responsible for the generation, modulation, and control of diseases. The present overview aims to highlight some major topics of the highly complex cellular information transfer processes and their control mechanisms. Our goal is to contribute to the understanding of the normal and pathophysiological phenomena associated with cardiac functions so that more efficient therapeutic modalities can be developed. Our objective in this volume is to identify and enhance the study of some basic passive and active physical and chemical transport phenomena, physiological signaling pathways, and their biological consequences.

Using Hyperfine Electron Paramagnetic Resonance Spectroscopy to Define the Proton-Coupled Electron Transfer Reaction at Fe-S Cluster N2 in Respiratory Complex I.

PubMed

Le Breton, Nolwenn; Wright, John J; Jones, Andrew J Y; Salvadori, Enrico; Bridges, Hannah R; Hirst, Judy; Roessler, Maxie M

2017-11-15

Energy-transducing respiratory complex I (NADH:ubiquinone oxidoreductase) is one of the largest and most complicated enzymes in mammalian cells. Here, we used hyperfine electron paramagnetic resonance (EPR) spectroscopic methods, combined with site-directed mutagenesis, to determine the mechanism of a single proton-coupled electron transfer reaction at one of eight iron-sulfur clusters in complex I, [4Fe-4S] cluster N2. N2 is the terminal cluster of the enzyme's intramolecular electron-transfer chain and the electron donor to ubiquinone. Because of its position and pH-dependent reduction potential, N2 has long been considered a candidate for the elusive "energy-coupling" site in complex I at which energy generated by the redox reaction is used to initiate proton translocation. Here, we used hyperfine sublevel correlation (HYSCORE) spectroscopy, including relaxation-filtered hyperfine and single-matched resonance transfer (SMART) HYSCORE, to detect two weakly coupled exchangeable protons near N2. We assign the larger coupling with A( 1 H) = [-3.0, -3.0, 8.7] MHz to the exchangeable proton of a conserved histidine and conclude that the histidine is hydrogen-bonded to N2, tuning its reduction potential. The histidine protonation state responds to the cluster oxidation state, but the two are not coupled sufficiently strongly to catalyze a stoichiometric and efficient energy transduction reaction. We thus exclude cluster N2, despite its proton-coupled electron transfer chemistry, as the energy-coupling site in complex I. Our work demonstrates the capability of pulse EPR methods for providing detailed information on the properties of individual protons in even the most challenging of energy-converting enzymes.

Suppression of BRCA2 by Mutant Mitochondrial DNA in Prostate Cancer

DTIC Science & Technology

2011-05-01

Briefly, the electron transfer activities of complex I/III (NADH dehydrogenase/cytochrome bc1 complex: catalyzes the electron transfer from NADH to...ferricytochrome c) and complex II/III (succinate dehydrogenase/cytochrome bc1 complex: catalyzes the electron transfer from succinate to ferricytochrome...The electron transfer activity of complex IV (cytochrome c oxidase: catalyzes the final step of the respiratory chain by transferring electrons from

Hardware-software complex of informing passengers of forecasted route transport arrival at stop

NASA Astrophysics Data System (ADS)

Pogrebnoy, V. Yu; Pushkarev, M. I.; Fadeev, A. S.

2017-02-01

The paper presents the hardware-software complex of informing the passengers of the forecasted route transport arrival. A client-server architecture of the forecasting information system is represented and an electronic information board prototype is described. The scheme of information transfer and processing, starting with receiving navigating telemetric data from a transport vehicle and up to the time of passenger public transport arrival at the stop, as well as representation of the information on the electronic board is illustrated and described. Methods and algorithms of determination of the transport vehicle current location in the city route network are considered in detail. The description of the proposed forecasting model of transport vehicle arrival time at the stop is given. The obtained result is applied in Tomsk for forecasting and displaying the arrival time information at the stops.

Supporting Knowledge Transfer in IS Deployment Projects

NASA Astrophysics Data System (ADS)

Schönström, Mikael

To deploy new information systems is an expensive and complex task, and does seldom result in successful usage where the system adds strategic value to the firm (e.g. Sharma et al. 2003). It has been argued that innovation diffusion is a knowledge integration problem (Newell et al. 2000). Knowledge about business processes, deployment processes, information systems and technology are needed in a large-scale deployment of a corporate IS. These deployments can therefore to a large extent be argued to be a knowledge management (KM) problem. An effective deployment requires that knowledge about the system is effectively transferred to the target organization (Ko et al. 2005).

Doppler effects on 3-D non-LTE radiation transport and emission spectra.

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

Giuliani, J. L.; Davis, J.; DasGupta, A.

2010-10-01

Spatially and temporally resolved X-ray emission lines contain information about temperatures, densities, velocities, and the gradients in a plasma. Extracting this information from optically thick lines emitted from complex ions in dynamic, three-dimensional, non-LTE plasmas requires self-consistent accounting for both non-LTE atomic physics and non-local radiative transfer. We present a brief description of a hybrid-structure spectroscopic atomic model coupled to an iterative tabular on-the-spot treatment of radiative transfer that can be applied to plasmas of arbitrary material composition, conditions, and geometries. The effects of Doppler line shifts on the self-consistent radiative transfer within the plasma and the emergent emission andmore » absorption spectra are included in the model. Sample calculations for a two-level atom in a uniform cylindrical plasma are given, showing reasonable agreement with more sophisticated transport models and illustrating the potential complexity - or richness - of radially resolved emission lines from an imploding cylindrical plasma. Also presented is a comparison of modeled L- and K-shell spectra to temporally and radially resolved emission data from a Cu:Ni plasma. Finally, some shortcomings of the model and possible paths for improvement are discussed.« less

Spectrophotometric study of the charge-transfer and ion-pair complexation of methamphetamine with some acceptors

NASA Astrophysics Data System (ADS)

Shahdousti, Parvin; Aghamohammadi, Mohammad; Alizadeh, Naader

2008-04-01

The charge-transfer (CT) complexes of methamphetamine (MPA) as a n-donor with several acceptors including bromocresolgreen (BCG), bromocresolpurple (BCP), chlorophenolred (CPR), picric acid (PIC), and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) have been studied spectrophotometrically in chloroform solutions in order to obtain some information about their stoichiometry and stability of complexation. The oscillator strengths, transition dipole moments and resonance energy of the complex in the ground state for all complexes have been calculated. Vertical ionization potential of MPA and electron affinity of acceptors were determined by ab initio calculation. The acceptors were also used to utilize a simple and sensitive extraction-spectrophotometric method for the determination of MPA. The method is based on the formation of 1:1 ion-pair association complexes of MPA with BCG, BCP and PIC in chloroform medium. Beer's plots were obeyed in a general concentration range of 0.24-22 μg ml -1 for the investigated drug with different acceptors. The proposed methods were applied successfully for the determination of MAP in pure and abuse drug with good accuracy and precision.

Social insect colony as a biological regulatory system: modelling information flow in dominance networks.

PubMed

Nandi, Anjan K; Sumana, Annagiri; Bhattacharya, Kunal

2014-12-06

Social insects provide an excellent platform to investigate flow of information in regulatory systems since their successful social organization is essentially achieved by effective information transfer through complex connectivity patterns among the colony members. Network representation of such behavioural interactions offers a powerful tool for structural as well as dynamical analysis of the underlying regulatory systems. In this paper, we focus on the dominance interaction networks in the tropical social wasp Ropalidia marginata-a species where behavioural observations indicate that such interactions are principally responsible for the transfer of information between individuals about their colony needs, resulting in a regulation of their own activities. Our research reveals that the dominance networks of R. marginata are structurally similar to a class of naturally evolved information processing networks, a fact confirmed also by the predominance of a specific substructure-the 'feed-forward loop'-a key functional component in many other information transfer networks. The dynamical analysis through Boolean modelling confirms that the networks are sufficiently stable under small fluctuations and yet capable of more efficient information transfer compared to their randomized counterparts. Our results suggest the involvement of a common structural design principle in different biological regulatory systems and a possible similarity with respect to the effect of selection on the organization levels of such systems. The findings are also consistent with the hypothesis that dominance behaviour has been shaped by natural selection to co-opt the information transfer process in such social insect species, in addition to its primal function of mediation of reproductive competition in the colony. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Dynamic information routing in complex networks

PubMed Central

Kirst, Christoph; Timme, Marc; Battaglia, Demian

2016-01-01

Flexible information routing fundamentally underlies the function of many biological and artificial networks. Yet, how such systems may specifically communicate and dynamically route information is not well understood. Here we identify a generic mechanism to route information on top of collective dynamical reference states in complex networks. Switching between collective dynamics induces flexible reorganization of information sharing and routing patterns, as quantified by delayed mutual information and transfer entropy measures between activities of a network's units. We demonstrate the power of this mechanism specifically for oscillatory dynamics and analyse how individual unit properties, the network topology and external inputs co-act to systematically organize information routing. For multi-scale, modular architectures, we resolve routing patterns at all levels. Interestingly, local interventions within one sub-network may remotely determine nonlocal network-wide communication. These results help understanding and designing information routing patterns across systems where collective dynamics co-occurs with a communication function. PMID:27067257

Rich-Club Organization in Effective Connectivity among Cortical Neurons.

PubMed

Nigam, Sunny; Shimono, Masanori; Ito, Shinya; Yeh, Fang-Chin; Timme, Nicholas; Myroshnychenko, Maxym; Lapish, Christopher C; Tosi, Zachary; Hottowy, Pawel; Smith, Wesley C; Masmanidis, Sotiris C; Litke, Alan M; Sporns, Olaf; Beggs, John M

2016-01-20

The performance of complex networks, like the brain, depends on how effectively their elements communicate. Despite the importance of communication, it is virtually unknown how information is transferred in local cortical networks, consisting of hundreds of closely spaced neurons. To address this, it is important to record simultaneously from hundreds of neurons at a spacing that matches typical axonal connection distances, and at a temporal resolution that matches synaptic delays. We used a 512-electrode array (60 μm spacing) to record spontaneous activity at 20 kHz from up to 500 neurons simultaneously in slice cultures of mouse somatosensory cortex for 1 h at a time. We applied a previously validated version of transfer entropy to quantify information transfer. Similar to in vivo reports, we found an approximately lognormal distribution of firing rates. Pairwise information transfer strengths also were nearly lognormally distributed, similar to reports of synaptic strengths. Some neurons transferred and received much more information than others, which is consistent with previous predictions. Neurons with the highest outgoing and incoming information transfer were more strongly connected to each other than chance, thus forming a "rich club." We found similar results in networks recorded in vivo from rodent cortex, suggesting the generality of these findings. A rich-club structure has been found previously in large-scale human brain networks and is thought to facilitate communication between cortical regions. The discovery of a small, but information-rich, subset of neurons within cortical regions suggests that this population will play a vital role in communication, learning, and memory. Significance statement: Many studies have focused on communication networks between cortical brain regions. In contrast, very few studies have examined communication networks within a cortical region. This is the first study to combine such a large number of neurons (several hundred at a time) with such high temporal resolution (so we can know the direction of communication between neurons) for mapping networks within cortex. We found that information was not transferred equally through all neurons. Instead, ∼70% of the information passed through only 20% of the neurons. Network models suggest that this highly concentrated pattern of information transfer would be both efficient and robust to damage. Therefore, this work may help in understanding how the cortex processes information and responds to neurodegenerative diseases. Copyright © 2016 Nigam et al.

Rich-Club Organization in Effective Connectivity among Cortical Neurons

PubMed Central

Shimono, Masanori; Ito, Shinya; Yeh, Fang-Chin; Timme, Nicholas; Myroshnychenko, Maxym; Lapish, Christopher C.; Tosi, Zachary; Hottowy, Pawel; Smith, Wesley C.; Masmanidis, Sotiris C.; Litke, Alan M.; Sporns, Olaf; Beggs, John M.

2016-01-01

The performance of complex networks, like the brain, depends on how effectively their elements communicate. Despite the importance of communication, it is virtually unknown how information is transferred in local cortical networks, consisting of hundreds of closely spaced neurons. To address this, it is important to record simultaneously from hundreds of neurons at a spacing that matches typical axonal connection distances, and at a temporal resolution that matches synaptic delays. We used a 512-electrode array (60 μm spacing) to record spontaneous activity at 20 kHz from up to 500 neurons simultaneously in slice cultures of mouse somatosensory cortex for 1 h at a time. We applied a previously validated version of transfer entropy to quantify information transfer. Similar to in vivo reports, we found an approximately lognormal distribution of firing rates. Pairwise information transfer strengths also were nearly lognormally distributed, similar to reports of synaptic strengths. Some neurons transferred and received much more information than others, which is consistent with previous predictions. Neurons with the highest outgoing and incoming information transfer were more strongly connected to each other than chance, thus forming a “rich club.” We found similar results in networks recorded in vivo from rodent cortex, suggesting the generality of these findings. A rich-club structure has been found previously in large-scale human brain networks and is thought to facilitate communication between cortical regions. The discovery of a small, but information-rich, subset of neurons within cortical regions suggests that this population will play a vital role in communication, learning, and memory. SIGNIFICANCE STATEMENT Many studies have focused on communication networks between cortical brain regions. In contrast, very few studies have examined communication networks within a cortical region. This is the first study to combine such a large number of neurons (several hundred at a time) with such high temporal resolution (so we can know the direction of communication between neurons) for mapping networks within cortex. We found that information was not transferred equally through all neurons. Instead, ∼70% of the information passed through only 20% of the neurons. Network models suggest that this highly concentrated pattern of information transfer would be both efficient and robust to damage. Therefore, this work may help in understanding how the cortex processes information and responds to neurodegenerative diseases. PMID:26791200

The Deceptively Simple N170 Reflects Network Information Processing Mechanisms Involving Visual Feature Coding and Transfer Across Hemispheres.

PubMed

Ince, Robin A A; Jaworska, Katarzyna; Gross, Joachim; Panzeri, Stefano; van Rijsbergen, Nicola J; Rousselet, Guillaume A; Schyns, Philippe G

2016-08-22

A key to understanding visual cognition is to determine "where", "when", and "how" brain responses reflect the processing of the specific visual features that modulate categorization behavior-the "what". The N170 is the earliest Event-Related Potential (ERP) that preferentially responds to faces. Here, we demonstrate that a paradigmatic shift is necessary to interpret the N170 as the product of an information processing network that dynamically codes and transfers face features across hemispheres, rather than as a local stimulus-driven event. Reverse-correlation methods coupled with information-theoretic analyses revealed that visibility of the eyes influences face detection behavior. The N170 initially reflects coding of the behaviorally relevant eye contralateral to the sensor, followed by a causal communication of the other eye from the other hemisphere. These findings demonstrate that the deceptively simple N170 ERP hides a complex network information processing mechanism involving initial coding and subsequent cross-hemispheric transfer of visual features. © The Author 2016. Published by Oxford University Press.

Bio-Inspired In-Air Sonar Localization: What Artificial Pinnae do for Robotic Bats

NASA Astrophysics Data System (ADS)

Schillebeeckx, Filips

This dissertation investigates the hypothesis that binaural spectral cues, as generated by biomimetic microphone-baffle shapes in a suitable configuration, are both a sufficient and efficient means to realize real-time 3D localization capabilities for an in-air sonar system. We demonstrate 3D localization of real reflectors under realistic noise conditions, a task previously not performed successfully with a single binaural sonar measurement. The principal driving force behind this new approach is the use of two complex artificial pinna structures acting as complex direction-dependent spectral filters on the returning echoes. The technique makes use of broadband spectral cues in the received echoes only. Experiments with complex reflectors illustrate that the active head-related transfer function dominates the echo spectrum, allowing 3D localization in the presence of spectrum distortions caused by unknown reflector filtering. Also, experimental results in which multiple targets are localized simultaneously are presented. It is then investigated how binaural sonar system configuration choices affect 3D spectrum-based reflector localization. The proposed model demonstrates the limits of the spectral cue information provided by conventional transducers. Configurations composed of conventional receivers are evaluated as a function of unknown reflection strength and compared with a system with artificial pinnae receivers. Localization performance is quantified by an information theoretic performance criterion expressing the mutual information carried by a binaural spectrum on the corresponding 3D reflector location. Optimal configurations with conventional transducers are shown to be a function of echo reflection strength and the specific region of interest. The more complex spatial sensitivity patterns of organic pinna forms such as that of the Phyllostomus discolor bat species provide additional spectral cues that greatly improve localization information transfer compared to conventional transducers. Results indicate that the varying acoustic axis in the head-related transfer function of the pinna and even more so the higher peripheral sensitivity around the varying acoustic axis are the driving forces behind the artificial pinna's superior localization performance. Finally, it is shown that technical antennas that do not reproduce all the structural details seen in natural biosonar antennas can be suitable and robust design alternatives for in-air sonar systems intended for use on autonomous robots.

Telemetry Attributes Transfer Standard (TMATS) Handbook

DTIC Science & Technology

2017-01-01

information regarding the project’s security classification guide and/or downgrading information should be provided as a comment. (G\\ COM ) G\\SC:U; The...96TH TEST WING 412TH TEST WING ARNOLD ENGINEERING DEVELOPMENT COMPLEX NATIONAL AERONAUTICS AND SPACE ADMINISTRATION This page intentionally...TMATS) Handbook, RCC Document 124-17, January 2017 v Figure 2-16. “Look and Feel” D-Group Engine Temperature Measurement Example XML

State of research: environmental pathways and food chain transfer.

PubMed Central

Vaughan, B E

1984-01-01

Data on the chemistry of biologically active components of petroleum, synthetic fuel oils, certain metal elements and pesticides provide valuable generic information needed for predicting the long-term fate of buried waste constituents and their likelihood of entering food chains. Components of such complex mixtures partition between solid and solution phases, influencing their mobility, volatility and susceptibility to microbial transformation. Estimating health hazards from indirect exposures to organic chemicals involves an ecosystem's approach to understanding the unique behavior of complex mixtures. Metabolism by microbial organisms fundamentally alters these complex mixtures as they move through food chains. Pathway modeling of organic chemicals must consider the nature and magnitude of food chain transfers to predict biological risk where metabolites may become more toxic than the parent compound. To obtain predictions, major areas are identified where data acquisition is essential to extend our radiological modeling experience to the field of organic chemical contamination. PMID:6428875

Functional analysis of ultra high information rates conveyed by rat vibrissal primary afferents

PubMed Central

Chagas, André M.; Theis, Lucas; Sengupta, Biswa; Stüttgen, Maik C.; Bethge, Matthias; Schwarz, Cornelius

2013-01-01

Sensory receptors determine the type and the quantity of information available for perception. Here, we quantified and characterized the information transferred by primary afferents in the rat whisker system using neural system identification. Quantification of “how much” information is conveyed by primary afferents, using the direct method (DM), a classical information theoretic tool, revealed that primary afferents transfer huge amounts of information (up to 529 bits/s). Information theoretic analysis of instantaneous spike-triggered kinematic stimulus features was used to gain functional insight on “what” is coded by primary afferents. Amongst the kinematic variables tested—position, velocity, and acceleration—primary afferent spikes encoded velocity best. The other two variables contributed to information transfer, but only if combined with velocity. We further revealed three additional characteristics that play a role in information transfer by primary afferents. Firstly, primary afferent spikes show preference for well separated multiple stimuli (i.e., well separated sets of combinations of the three instantaneous kinematic variables). Secondly, neurons are sensitive to short strips of the stimulus trajectory (up to 10 ms pre-spike time), and thirdly, they show spike patterns (precise doublet and triplet spiking). In order to deal with these complexities, we used a flexible probabilistic neuron model fitting mixtures of Gaussians to the spike triggered stimulus distributions, which quantitatively captured the contribution of the mentioned features and allowed us to achieve a full functional analysis of the total information rate indicated by the DM. We found that instantaneous position, velocity, and acceleration explained about 50% of the total information rate. Adding a 10 ms pre-spike interval of stimulus trajectory achieved 80–90%. The final 10–20% were found to be due to non-linear coding by spike bursts. PMID:24367295

A Mechanism for Graded, Dynamically Routable Current Propagation in Pulse-Gated Synfire Chains and Implications for Information Coding

PubMed Central

Sornborger, Andrew T.; Wang, Zhuo; Tao, Louis

2015-01-01

Neural oscillations can enhance feature recognition [1], modulate interactions between neurons [2], and improve learning and memory [3]. Numerical studies have shown that coherent spiking can give rise to windows in time during which information transfer can be enhanced in neuronal networks [4–6]. Unanswered questions are: 1) What is the transfer mechanism? And 2) how well can a transfer be executed? Here, we present a pulse-based mechanism by which a graded current amplitude may be exactly propagated from one neuronal population to another. The mechanism relies on the downstream gating of mean synaptic current amplitude from one population of neurons to another via a pulse. Because transfer is pulse-based, information may be dynamically routed through a neural circuit with fixed connectivity. We demonstrate the transfer mechanism in a realistic network of spiking neurons and show that it is robust to noise in the form of pulse timing inaccuracies, random synaptic strengths and finite size effects. We also show that the mechanism is structurally robust in that it may be implemented using biologically realistic pulses. The transfer mechanism may be used as a building block for fast, complex information processing in neural circuits. We show that the mechanism naturally leads to a framework wherein neural information coding and processing can be considered as a product of linear maps under the active control of a pulse generator. Distinct control and processing components combine to form the basis for the binding, propagation, and processing of dynamically routed information within neural pathways. Using our framework, we construct example neural circuits to 1) maintain a short-term memory, 2) compute time-windowed Fourier transforms, and 3) perform spatial rotations. We postulate that such circuits, with automatic and stereotyped control and processing of information, are the neural correlates of Crick and Koch’s zombie modes. PMID:26227067

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 15: Technical uncertainty and project complexity as correlates of information use by US industry-affiliated aerospace engineers and scientists: Results of an exploratory investigation

NASA Technical Reports Server (NTRS)

Pinelli, Thomas E.; Glassman, Nanci A.; Affelder, Linda O.; Hecht, Laura M.; Kennedy, John M.; Barclay, Rebecca O.

1993-01-01

An exploratory study was conducted that investigated the influence of technical uncertainty and project complexity on information use by U.S. industry-affiliated aerospace engineers and scientists. The study utilized survey research in the form of a self-administered mail questionnaire. U.S. aerospace engineers and scientists on the Society of Automotive Engineers (SAE) mailing list served as the study population. The adjusted response rate was 67 percent. The survey instrument is appendix C to this report. Statistically significant relationships were found to exist between technical uncertainty, project complexity, and information use. Statistically significant relationships were found to exist between technical uncertainty, project complexity, and the use of federally funded aerospace R&D. The results of this investigation are relevant to researchers investigating information-seeking behavior of aerospace engineers. They are also relevant to R&D managers and policy planners concerned with transferring the results of federally funded aerospace R&D to the U.S. aerospace industry.

Molecular description of the propagation of chirality from molecules to complex systems: different mechanisms controlled by hydrophobic interactions.

PubMed

Marinelli, Fabrizio; Sorrenti, Alessandro; Corvaglia, Valentina; Leone, Vanessa; Mancini, Giovanna

2012-11-12

In this work a combined theoretical and experimental approach was used to elucidate and describe at the molecular level the basic interactions that drive the transfer of the chiral information from chiral surfactant molecules to dye/surfactant assemblies. It was found that both hydrophobic interactions and relative concentrations strongly influence the chiroptical features of the heteroaggregates. In particular it was observed that, depending on the length of the surfactant hydrophobic chain, the chiral information is transferred to the dye by stabilizing an enantiomer either of a chiral conformer or of a chiral topological arrangement. These findings underline the role of hydrophobic interactions in the transfer of chirality and provide an example of the potential of in silico simulations for providing an accurate description of the process of chirality propagation. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Diffusion Simulator - Teaching Geomorphic and Geologic Problems Visually.

ERIC Educational Resources Information Center

Gilbert, R.

1979-01-01

Describes a simple hydraulic simulator based on more complex models long used by engineers to develop approximate solutions. It allows students to visualize non-steady transfer, to apply a model to solve a problem, and to compare experimentally simulated information with calculated values. (Author/MA)

Knowledge Theories Can Inform Evaluation Practice: What Can a Complexity Lens Add?

ERIC Educational Resources Information Center

Hawe, Penelope; Bond, Lyndal; Butler, Helen

2009-01-01

Programs and policies invariably contain new knowledge. Theories about knowledge utilization, diffusion, implementation, transfer, and knowledge translation theories illuminate some mechanisms of change processes. But more often than not, when it comes to understanding patterns about change processes, "the foreground" is privileged more…

Community Colleges: Preparing Students for Diverse Careers

ERIC Educational Resources Information Center

Guthrie, Lou A.

2016-01-01

Postgraduation outcomes for community college students are complex. In addition to traditional job placement and earnings information, transferring to a 4-year institution is a positive first-destination outcome. Furthermore, community college students may have education and career goals that do not include earning a degree. Community college…

An information theoretic approach of designing sparse kernel adaptive filters.

PubMed

Liu, Weifeng; Park, Il; Principe, José C

2009-12-01

This paper discusses an information theoretic approach of designing sparse kernel adaptive filters. To determine useful data to be learned and remove redundant ones, a subjective information measure called surprise is introduced. Surprise captures the amount of information a datum contains which is transferable to a learning system. Based on this concept, we propose a systematic sparsification scheme, which can drastically reduce the time and space complexity without harming the performance of kernel adaptive filters. Nonlinear regression, short term chaotic time-series prediction, and long term time-series forecasting examples are presented.

Information Technology in Complex Health Services

PubMed Central

Southon, Frank Charles Gray; Sauer, Chris; Dampney, Christopher Noel Grant (Kit)

1997-01-01

Abstract Objective: To identify impediments to the successful transfer and implementation of packaged information systems through large, divisionalized health services. Design: A case analysis of the failure of an implementation of a critical application in the Public Health System of the State of New South Wales, Australia, was carried out. This application had been proven in the United States environment. Measurements: Interviews involving over 60 staff at all levels of the service were undertaken by a team of three. The interviews were recorded and analyzed for key themes, and the results were shared and compared to enable a continuing critical assessment. Results: Two components of the transfer of the system were considered: the transfer from a different environment, and the diffusion throughout a large, divisionalized organization. The analyses were based on the Scott-Morton organizational fit framework. In relation to the first, it was found that there was a lack of fit in the business environments and strategies, organizational structures and strategy-structure pairing as well as the management process-roles pairing. The diffusion process experienced problems because of the lack of fit in the strategy-structure, strategy-structure-management processes, and strategy-structure-role relationships. Conclusion: The large-scale developments of integrated health services present great challenges to the efficient and reliable implementation of information technology, especially in large, divisionalized organizations. There is a need to take a more sophisticated approach to understanding the complexities of organizational factors than has traditionally been the case. PMID:9067877

A visual approach to providing prognostic information to parents of children with retinoblastoma.

PubMed

Panton, Rachel L; Downie, Robert; Truong, Tran; Mackeen, Leslie; Kabene, Stefane; Yi, Qi-Long; Chan, Helen S L; Gallie, Brenda L

2009-03-01

Parents must rapidly assimilate complex information when a child is diagnosed with cancer. Education correlates with the ability to process and use medical information. Graphic tools aid reasoning and communicate complex ideas with precision and efficiency. We developed a graphic tool, DePICT (Disease-specific electronic Patient Illustrated Clinical Timeline), to visually display entire retinoblastoma treatment courses from real-time clinical data. We report retrospective evaluation of the effectiveness of DePICT to communicate risk and complexity of treatment to parents. We assembled DePICT graphics from multiple children on cards representing each stage of intraocular retinoblastoma. Forty-four parents completed a 14-item questionnaire to evaluate the understanding of retinoblastoma treatment and outcomes acquired from DePICT. As a proposed tool for informed consent, DePICT effectively communicated knowledge of complex medical treatment and risks, regardless of the education level. We identified multiple potential factors affecting parent comprehension of treatment complexity and risk. These include language proficiency (p=0.005) and age-related experience, as younger parents had higher education (p=0.021) but lower comprehension scores (p=0.011), regardless of first language. Provision of information at diagnosis concerning long-term treatment complexity helps parents of children with cancer. DePICT effectively transfers knowledge of treatments, risks, and prognosis in a manner that offsets parental educational disadvantages.

High sensitization efficiency and energy transfer routes for population inversion at low pump intensity in Er organic complexes for IR amplification.

PubMed

Hu, J X; Karamshuk, S; Gorbaciova, J; Ye, H Q; Lu, H; Zhang, Y P; Zheng, Y X; Liang, X; Hernández, I; Wyatt, P B; Gillin, W P

2018-02-19

Organic erbium complexes have long been of interest due to their potential for using the strong absorption into the organic to sensitise the erbium emission. Despite this interest there is remarkably little quantitative information on how effective the approach is and the discussion of the energy transfer mechanism is generally vague. Here we accurately quantify the sensitisation as a function of excitation pump density and model it using a rate equation approach. As a result, we can calculate the degree of population inversion for the erbium ions as a function of the pump intensity. We demonstrate that even when we increase the erbium concentration in the films from ~10 to ~80% we find a relatively small decrease in the sensitisation which we attribute to the large (>20 Å) Förster radius for the sensitisation process. We show that we can obtain population inversion in our films at very low pump powers ~600 mW/cm 2 . The calculated Förster radius for the organic erbium complexes suggests design rules for energy transfer between antennas and erbium ions in molecular systems and hybrid organic-inorganic nanoparticles.

Structural Information Inference from Lanthanoid Complexing Systems: Photoluminescence Studies on Isolated Ions

NASA Astrophysics Data System (ADS)

Greisch, Jean Francois; Harding, Michael E.; Chmela, Jiri; Klopper, Willem M.; Schooss, Detlef; Kappes, Manfred M.

2016-06-01

The application of lanthanoid complexes ranges from photovoltaics and light-emitting diodes to quantum memories and biological assays. Rationalization of their design requires a thorough understanding of intramolecular processes such as energy transfer, charge transfer, and non-radiative decay involving their subunits. Characterization of the excited states of such complexes considerably benefits from mass spectrometric methods since the associated optical transitions and processes are strongly affected by stoichiometry, symmetry, and overall charge state. We report herein spectroscopic measurements on ensembles of ions trapped in the gas phase and soft-landed in neon matrices. Their interpretation is considerably facilitated by direct comparison with computations. The combination of energy- and time-resolved measurements on isolated species with density functional as well as ligand-field and Franck-Condon computations enables us to infer structural as well as dynamical information about the species studied. The approach is first illustrated for sets of model lanthanoid complexes whose structure and electronic properties are systematically varied via the substitution of one component (lanthanoid or alkali,alkali-earth ion): (i) systematic dependence of ligand-centered phosphorescence on the lanthanoid(III) promotion energy and its impact on sensitization, and (ii) structural changes induced by the substitution of alkali or alkali-earth ions in relation with structures inferred using ion mobility spectroscopy. The temperature dependence of sensitization is briefly discussed. The focus is then shifted to measurements involving europium complexes with doxycycline an antibiotic of the tetracycline family. Besides discussing the complexes' structural and electronic features, we report on their use to monitor enzymatic processes involving hydrogen peroxide or biologically relevant molecules such as adenosine triphosphate (ATP).

Analyzing Multimodal Interaction within a Classroom Setting

ERIC Educational Resources Information Center

Moura, Heloisa

2006-01-01

Human interactions are multimodal in nature. From simple to complex forms of transferal of information, human beings draw on a multiplicity of communicative modes, such as intonation and gaze, to make sense of everyday experiences. Likewise, the learning process, either within traditional classrooms or Virtual Learning Environments, is shaped by…

Getting It Together: Gerontological Research and the Real World.

ERIC Educational Resources Information Center

Bikson, Tora Kay

This paper presents a critical review of recent empirical and theoretical literature on information dissemination and utilization, incorporating key concepts from that body of literature into a model of effective knowledge transfer in gerontology. It assumes that the urgency and complexity of rapidly growing age-linked problems demand informed…

EFFECT OF (PSEUDO)HALIDE INITIATORS AND COPPER COMPLEXES WITH NON-HALOGEN ANIONS ON THE ATOM TRANSFER RADICAL POLYMERIZATION. (R829580)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Electron transfer and conformational change in complexes of trimethylamine dehydrogenase and electron transferring flavoprotein.

PubMed

Jones, Matthew; Talfournier, Francois; Bobrov, Anton; Grossmann, J Günter; Vekshin, Nikolai; Sutcliffe, Michael J; Scrutton, Nigel S

2002-03-08

The trimethylamine dehydrogenase-electron transferring flavoprotein (TMADH.ETF) electron transfer complex has been studied by fluorescence and absorption spectroscopies. These studies indicate that a series of conformational changes occur during the assembly of the TMADH.ETF electron transfer complex and that the kinetics of assembly observed with mutant TMADH (Y442F/L/G) or ETF (alpha R237A) complexes are much slower than are the corresponding rates of electron transfer in these complexes. This suggests that electron transfer does not occur in the thermodynamically most favorable state (which takes too long to form), but that one or more metastable states (which are formed more rapidly) are competent in transferring electrons from TMADH to ETF. Additionally, fluorescence spectroscopy studies of the TMADH.ETF complex indicate that ETF undergoes a stable conformational change (termed structural imprinting) when it interacts transiently with TMADH to form a second, distinct, structural form. The mutant complexes compromise imprinting of ETF, indicating a dependence on the native interactions present in the wild-type complex. The imprinted form of semiquinone ETF exhibits an enhanced rate of electron transfer to the artificial electron acceptor, ferricenium. Overall molecular conformations as probed by small-angle x-ray scattering studies are indistinguishable for imprinted and non-imprinted ETF, suggesting that changes in structure likely involve confined reorganizations within the vicinity of the FAD. Our results indicate a series of conformational events occur during the assembly of the TMADH.ETF electron transfer complex, and that the properties of electron transfer proteins can be affected lastingly by transient interaction with their physiological redox partners. This may have significant implications for our understanding of biological electron transfer reactions in vivo, because ETF encounters TMADH at all times in the cell. Our studies suggest that caution needs to be exercised in extrapolating the properties of in vitro interprotein electron transfer reactions to those occurring in vivo.

Development of visuo-haptic transfer for object recognition in typical preschool and school-aged children.

PubMed

Purpura, Giulia; Cioni, Giovanni; Tinelli, Francesca

2018-07-01

Object recognition is a long and complex adaptive process and its full maturation requires combination of many different sensory experiences as well as cognitive abilities to manipulate previous experiences in order to develop new percepts and subsequently to learn from the environment. It is well recognized that the transfer of visual and haptic information facilitates object recognition in adults, but less is known about development of this ability. In this study, we explored the developmental course of object recognition capacity in children using unimodal visual information, unimodal haptic information, and visuo-haptic information transfer in children from 4 years to 10 years and 11 months of age. Participants were tested through a clinical protocol, involving visual exploration of black-and-white photographs of common objects, haptic exploration of real objects, and visuo-haptic transfer of these two types of information. Results show an age-dependent development of object recognition abilities for visual, haptic, and visuo-haptic modalities. A significant effect of time on development of unimodal and crossmodal recognition skills was found. Moreover, our data suggest that multisensory processes for common object recognition are active at 4 years of age. They facilitate recognition of common objects, and, although not fully mature, are significant in adaptive behavior from the first years of age. The study of typical development of visuo-haptic processes in childhood is a starting point for future studies regarding object recognition in impaired populations.

Status of Therapeutic Gene Transfer to Treat Cardiovascular Disease in Dogs and Cats.

PubMed

Sleeper, Meg M

2017-09-01

Gene therapy is a procedure resulting in the transfer of a gene into an individual's cells to treat a disease. One goal of gene transfer is to express a functional gene when the endogenous gene is inactive. However, because heart failure is a complex disease characterized by multiple abnormalities at the cellular level, an alternate gene delivery approach is to alter myocardial protein levels to improve function. This article discusses background information on gene delivery, including packaging, administration, and a brief discussion of some of the candidate transgenes likely to alter the progression of naturally occurring heart disease in dogs and cats. Copyright © 2017 Elsevier Inc. All rights reserved.

OPTICAL INFORMATION PROCESSING: Modulation—spectral analysis of an image transmitted across a distorting medium

NASA Astrophysics Data System (ADS)

Zubov, Vladimir A.; Mironova, T. V.

1998-05-01

The task of simultaneous determination of the structure and characteristics of a two-dimensional amplitude—phase signal and a two-dimensional complex transfer or instrumental function is considered. The solution is based on determination of four independent intensity distributions of spectral representations of the signal Isr(ωx, ωy) subjected to the action of the transfer function, of the signal Ismr(ωx, ωy which) has experienced additional modulation applied in a certain manner and the action of the transfer function, of the signal Isrn(ωx, ωy) representing the signal Isr(ωx, ωy) with certain additional modulation at the output, and of the signal Ismrn(ωx, ωy) which is the signal Ismr(ωx, ωy) with certain additional modulation at the output. These intensity distributions make it possible to calculate the amplitude and phase components of the image being analysed and of the transfer function. Additional modulations should in some way ensure visualisation of the phase information. A specific type of additional spatial modulation, in the form of linear amplitude, is discussed.

Impact of the lipid bilayer on energy transfer kinetics in the photosynthetic protein LH2† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04814a

PubMed Central

Ogren, John I.; Tong, Ashley L.; Gordon, Samuel C.; Chenu, Aurélia; Lu, Yue; Blankenship, Robert E.; Cao, Jianshu

2018-01-01

Photosynthetic purple bacteria convert solar energy to chemical energy with near unity quantum efficiency. The light-harvesting process begins with absorption of solar energy by an antenna protein called Light-Harvesting Complex 2 (LH2). Energy is subsequently transferred within LH2 and then through a network of additional light-harvesting proteins to a central location, termed the reaction center, where charge separation occurs. The energy transfer dynamics of LH2 are highly sensitive to intermolecular distances and relative organizations. As a result, minor structural perturbations can cause significant changes in these dynamics. Previous experiments have primarily been performed in two ways. One uses non-native samples where LH2 is solubilized in detergent, which can alter protein structure. The other uses complex membranes that contain multiple proteins within a large lipid area, which make it difficult to identify and distinguish perturbations caused by protein–protein interactions and lipid–protein interactions. Here, we introduce the use of the biochemical platform of model membrane discs to study the energy transfer dynamics of photosynthetic light-harvesting complexes in a near-native environment. We incorporate a single LH2 from Rhodobacter sphaeroides into membrane discs that provide a spectroscopically amenable sample in an environment more physiological than detergent but less complex than traditional membranes. This provides a simplified system to understand an individual protein and how the lipid–protein interaction affects energy transfer dynamics. We compare the energy transfer rates of detergent-solubilized LH2 with those of LH2 in membrane discs using transient absorption spectroscopy and transient absorption anisotropy. For one key energy transfer step in LH2, we observe a 30% enhancement of the rate for LH2 in membrane discs compared to that in detergent. Based on experimental results and theoretical modeling, we attribute this difference to tilting of the peripheral bacteriochlorophyll in the B800 band. These results highlight the importance of well-defined systems with near-native membrane conditions for physiologically-relevant measurements. PMID:29732092

Transfer entropy in physical systems and the arrow of time

NASA Astrophysics Data System (ADS)

Spinney, Richard E.; Lizier, Joseph T.; Prokopenko, Mikhail

2016-08-01

Recent developments have cemented the realization that many concepts and quantities in thermodynamics and information theory are shared. In this paper, we consider a highly relevant quantity in information theory and complex systems, the transfer entropy, and explore its thermodynamic role by considering the implications of time reversal upon it. By doing so we highlight the role of information dynamics on the nuanced question of observer perspective within thermodynamics by relating the temporal irreversibility in the information dynamics to the configurational (or spatial) resolution of the thermodynamics. We then highlight its role in perhaps the most enduring paradox in modern physics, the manifestation of a (thermodynamic) arrow of time. We find that for systems that process information such as those undergoing feedback, a robust arrow of time can be formulated by considering both the apparent physical behavior which leads to conventional entropy production and the information dynamics which leads to a quantity we call the information theoretic arrow of time. We also offer an interpretation in terms of optimal encoding of observed physical behavior.

Challenges of intra-institutional transfer of care from paediatric to adult congenital cardiology: the need for retention as well as transition.

PubMed

Bohun, Claudine M; Woods, Patricia; Winter, Christiane; Mitchell, Julie; McLarry, Joel; Weiss, Joseph; Broberg, Craig S

2016-02-01

Transferring patients with CHD from paediatric to adult care has been challenging, especially across institutions. Within a single institution, some issues such as provider interaction, information exchange, or administrative directives should not play a significant role, and should favour successful transfer. We studied patients who were eligible for transfer to the adult congenital heart disease service within our institution in order to identify factors associated with successful transfer to adult care providers versus failure to transfer. Patients above18 years of age with CHD who were seen by paediatric cardiologists before January, 2008 were identified through a patient-care database. Records were reviewed to determine follow-up between 2008 and 2011 and to determine whether the patient was seen in the adult congenital cardiology clinic, paediatric cardiology clinic, or had no follow-up, and statistical comparisons were made between groups. After reviewing 916 records, 229 patients were considered eligible for transition to adult congenital cardiology. Of these, 77 (34%) were transferred successfully to adult congenital cardiology, 47 (21%) continued to be seen by paediatric cardiologists, and 105 (46%) were lost to follow-up. Those who transferred successfully differed with regard to complexity of diagnosis, insurance, and whether a formal referral was made by a paediatric care provider. Only a small fraction of the patients who were lost to follow-up could be contacted. Within a single institution, with shared information systems, administrations, and care providers, successful transfer from paediatric to adult congenital cardiology was still poor. Efforts for successful retention are just as vital as those for transfer.

A framework for stochastic simulations and visualization of biological electron-transfer dynamics

NASA Astrophysics Data System (ADS)

Nakano, C. Masato; Byun, Hye Suk; Ma, Heng; Wei, Tao; El-Naggar, Mohamed Y.

2015-08-01

Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr-Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr-Omc complex due to electron-electron interactions.

The fine tuning of carotenoid-chlorophyll interactions in light-harvesting complexes: an important requisite to guarantee efficient photoprotection via triplet-triplet energy transfer in the complex balance of the energy transfer processes

NASA Astrophysics Data System (ADS)

Di Valentin, Marilena; Carbonera, Donatella

2017-08-01

Triplet-triplet energy transfer (TTET) from the chlorophyll to the carotenoid triplet state is the process exploited by photosynthetic systems to protect themselves from singlet oxygen formation under light-stress conditions. A deep comprehension of the molecular strategies adopted to guarantee TTET efficiency, while at the same time maintaining minimal energy loss and efficient light-harvesting capability, is still lacking. The paramagnetic nature of the triplet state makes electron paramagnetic resonance (EPR) the method of choice when investigating TTET. In this review, we focus on our extended comparative study of two photosynthetic antenna complexes, the Peridinin-chlorophyll a-protein of dinoflagellates and the light-harvesting complex II of higher plants, in order to point out important aspects of the molecular design adopted in the photoprotection strategy. We have demonstrated that a proper analysis of the EPR data allows one to identify the pigments involved in TTET and, consequently, gain an insight into the structure of the photoprotective sites. The structural information has been complemented by a detailed description of the electronic structure provided by hyperfine spectroscopy. All these elements represent the fundamental building blocks toward a deeper understanding of the requirements for efficient photoprotection, which is fundamental to guarantee the prolonged energy conversion action of photosynthesis.

Perceptual Space of Superimposed Dual-Frequency Vibrations in the Hands.

PubMed

Hwang, Inwook; Seo, Jeongil; Choi, Seungmoon

2017-01-01

The use of distinguishable complex vibrations that have multiple spectral components can improve the transfer of information by vibrotactile interfaces. We investigated the qualitative characteristics of dual-frequency vibrations as the simplest complex vibrations compared to single-frequency vibrations. Two psychophysical experiments were conducted to elucidate the perceptual characteristics of these vibrations by measuring the perceptual distances among single-frequency and dual-frequency vibrations. The perceptual distances of dual-frequency vibrations between their two frequency components along their relative intensity ratio were measured in Experiment I. The estimated perceptual spaces for three frequency conditions showed non-linear perceptual differences between the dual-frequency and single-frequency vibrations. A perceptual space was estimated from the measured perceptual distances among ten dual-frequency compositions and five single-frequency vibrations in Experiment II. The effect of the component frequency and the frequency ratio was revealed in the perceptual space. In a percept of dual-frequency vibration, the lower frequency component showed a dominant effect. Additionally, the perceptual difference among single-frequency and dual-frequency vibrations were increased with a low relative difference between two frequencies of a dual-frequency vibration. These results are expected to provide a fundamental understanding about the perception of complex vibrations to enrich the transfer of information using vibrotactile stimuli.

Modern Communication: Exploring Physiological Transmission through Tech-Savvy Analogies

ERIC Educational Resources Information Center

Hollabaugh, Christopher R.; Milanick, Mark A.

2014-01-01

Analogies are often helpful for students to grasp key physiological concepts; sometimes the technical jargon makes the concept seem more complex than it actually is. In this article the authors provide several analogies for information transfer processes that sometimes confuse students. For an analogy to be useful, of course, it needs to be…

A Critical Analysis of Hypermedia and Virtual Learning Environments.

ERIC Educational Resources Information Center

Oliver, Kevin M.

The use of hypermedia in education is supported by cognitive flexibility theory which indicates transfer of knowledge to real-world settings is improved when that material is learned in a case-based, associative network emphasizing complexity and links to related information. Hypermedia is further assumed to benefit education, because it resembles…

A consumer guide: tools to manage vegetation and fuels.

Treesearch

David L. Peterson; Louisa Evers; Rebecca A. Gravenmier; Ellen Eberhardt

2007-01-01

Current efforts to improve the scientific basis for fire management on public lands will benefit from more efficient transfer of technical information and tools that support planning, implementation, and effectiveness of vegetation and hazardous fuel treatments. The technical scope, complexity, and relevant spatial scale of analytical and decision support tools differ...

Thermal Quantum Correlations in Photosynthetic Light-Harvesting Complexes

NASA Astrophysics Data System (ADS)

Mahdian, M.; Kouhestani, H.

2015-08-01

Photosynthesis is one of the ancient biological processes, playing crucial role converting solar energy to cellular usable currency. Environmental factors and external perturbations has forced nature to choose systems with the highest efficiency and performance. Recent theoretical and experimental studies have proved the presence of quantum properties in biological systems. Energy transfer systems like Fenna-Matthews-Olson (FMO) complex shows quantum entanglement between sites of Bacteriophylla molecules in protein environment and presence of decoherence. Complex biological systems implement more truthful mechanisms beside chemical-quantum correlations to assure system's efficiency. In this study we investigate thermal quantum correlations in FMO protein of the photosynthetic apparatus of green sulfur bacteria by quantum discord measure. The results confirmed existence of remarkable quantum correlations of of BChla pigments in room temperature. This results approve involvement of quantum correlation mechanisms for information storage and retention in living organisms that could be useful for further evolutionary studies. Inspired idea of this study is potentially interesting to practice by the same procedure in genetic data transfer mechanisms.

Implicit personality theory in evaluation of brand extensions.

PubMed

Flaherty, K E; Pappas, J M

2000-06-01

Transference, the extent to which consumers transfer their opinions of a parent brand to a new extension, is critical to the success of any brand-extension strategy. Past research has shown that transference is a complex process that varies among persons depending upon an implicit personality theory, entity versus incremental. In a laboratory experiment analysis of ratings for 100 21-yr.-old undergraduates of attitude, perceived fit and risk, prior product involvement, and implicit personality theory (entity versus incremental) the influence of consumers' implicit personality theory on transference was considered within the brand-extension context. As expected, the amount of transference differed between those espousing entity and incremental theories. "Entity theorists" were much more likely to transfer feelings associated with the parent brand to the new extension than were "incremental theorists" who did not rely on prior brand information when forming evaluations of a new extension. This effect did not occur when perceived fit between the parent brand and the extension was high.

On knowledge transfer management as a learning process for ad hoc teams

NASA Astrophysics Data System (ADS)

Iliescu, D.

2017-08-01

Knowledge management represents an emerging domain becoming more and more important. Concepts like knowledge codification and personalisation, knowledge life-cycle, social and technological dimensions, knowledge transfer and learning management are integral parts. Focus goes here in the process of knowledge transfer for the case of ad hoc teams. The social dimension of knowledge transfer plays an important role. No single individual actors involved in the process, but a collective one, representing the organisation. It is critically important for knowledge to be managed from the life-cycle point of view. A complex communication network needs to be in place to supports the process of knowledge transfer. Two particular concepts, the bridge tie and transactive memory, would eventually enhance the communication. The paper focuses on an informational communication platform supporting the collaborative work on knowledge transfer. The platform facilitates the creation of a topic language to be used in knowledge modelling, storage and reuse, by the ad hoc teams.

A Computerized Hospital Patient Information Management System

PubMed Central

Wig, Eldon D.

1982-01-01

The information processing needs of a hospital are many, with varying degrees of complexity. The prime concern in providing an integrated hospital information management system lies in the ability to process the data relating to the single entity for which every hospital functions - the patient. This paper examines the PRIMIS computer system developed to accommodate hospital needs with respect to a central patient registry, inpatients (i.e., Admission/Transfer/Discharge), and out-patients. Finally, the potential for expansion to permit the incorporation of more hospital functions within PRIMIS is examined.

Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy† †Electronic supplementary information (ESI) available: Synthesis schemes, experimental methods, NMR spectra, X-ray crystallographic information, emission spectra, cyclic voltammetry, electronic structure calculations, data analysis and numerical methods, and other additional figures. CCDC 1561879. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04055e

PubMed Central

Kohler, Lars; Hadt, Ryan G.; Zhang, Xiaoyi; Liu, Cunming

2017-01-01

The kinetics of photoinduced electron and energy transfer in a family of tetrapyridophenazine-bridged heteroleptic homo- and heterodinuclear copper(i) bis(phenanthroline)/ruthenium(ii) polypyridyl complexes were studied using ultrafast optical and multi-edge X-ray transient absorption spectroscopies. This work combines the synthesis of heterodinuclear Cu(i)–Ru(ii) analogs of the homodinuclear Cu(i)–Cu(i) targets with spectroscopic analysis and electronic structure calculations to first disentangle the dynamics at individual metal sites by taking advantage of the element and site specificity of X-ray absorption and theoretical methods. The excited state dynamical models developed for the heterodinuclear complexes are then applied to model the more challenging homodinuclear complexes. These results suggest that both intermetallic charge and energy transfer can be observed in an asymmetric dinuclear copper complex in which the ground state redox potentials of the copper sites are offset by only 310 meV. We also demonstrate the ability of several of these complexes to effectively and unidirectionally shuttle energy between different metal centers, a property that could be of great use in the design of broadly absorbing and multifunctional multimetallic photocatalysts. This work provides an important step toward developing both a fundamental conceptual picture and a practical experimental handle with which synthetic chemists, spectroscopists, and theoreticians may collaborate to engineer cheap and efficient photocatalytic materials capable of performing coulombically demanding chemical transformations. PMID:29629153

Structure of Peptide Sex Pheromone Receptor PrgX and PrgX/Pheromone Complexes and Regulation of Conjugation in Enterococcus faecalis

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

Shi,K.; Brown, C.; Gu, Z.

2005-01-01

Many bacterial activities, including expression of virulence factors, horizontal genetic transfer, and production of antibiotics, are controlled by intercellular signaling using small molecules. To date, understanding of the molecular mechanisms of peptide-mediated cell-cell signaling has been limited by a dearth of published information about the molecular structures of the signaling components. Here, we present the molecular structure of PrgX, a DNA- and peptide-binding protein that regulates expression of the conjugative transfer genes of the Enterococcus faecalis plasmid pCF10 in response to an intercellular peptide pheromone signal. Comparison of the structures of PrgX and the PrgX/pheromone complex suggests that pheromone bindingmore » destabilizes PrgX tetramers, opening a 70-bp pCF10 DNA loop required for conjugation repression.« less

Transition to adult care for children with chronic neurological disorders.

PubMed

Camfield, Peter; Camfield, Carol

2011-03-01

Chronic neurological disorders in children have significant effects on adult medical and social function. Transition and then formal transfer of care from pediatric to adult services is a complex process, although there are virtually no objective data to inform physicians about the most effective approach. Some neurological disorders that start in children are a danger to society if poorly treated in adulthood, some disorders that were previously lethal in childhood now permit survival well into adulthood, and others are static in childhood but progressive in adulthood. Some disorders remit or are cured in childhood but continue to have serious comorbidity in adulthood, whereas others are similar and persistent in children and adults. Maturity, provision of information, and cognitive problems are confounders. We discuss several models of transition/transfer but prefer a joint pediatric/adult transition clinic. We make a series of suggestions about how to improve the transition/transfer process with the hope of better medical and social adult outcome for children with neurological disorders. Copyright © 2011 American Neurological Association.

Thermodynamic aspects of information transfer in complex dynamical systems

NASA Astrophysics Data System (ADS)

Cafaro, Carlo; Ali, Sean Alan; Giffin, Adom

2016-02-01

From the Horowitz-Esposito stochastic thermodynamical description of information flows in dynamical systems [J. M. Horowitz and M. Esposito, Phys. Rev. X 4, 031015 (2014), 10.1103/PhysRevX.4.031015], it is known that while the second law of thermodynamics is satisfied by a joint system, the entropic balance for the subsystems is adjusted by a term related to the mutual information exchange rate between the two subsystems. In this article, we present a quantitative discussion of the conceptual link between the Horowitz-Esposito analysis and the Liang-Kleeman work on information transfer between dynamical system components [X. S. Liang and R. Kleeman, Phys. Rev. Lett. 95, 244101 (2005), 10.1103/PhysRevLett.95.244101]. In particular, the entropic balance arguments employed in the two approaches are compared. Notwithstanding all differences between the two formalisms, our work strengthens the Liang-Kleeman heuristic balance reasoning by showing its formal analogy with the recent Horowitz-Esposito thermodynamic balance arguments.

High-level user interfaces for transfer function design with semantics.

PubMed

Salama, Christof Rezk; Keller, Maik; Kohlmann, Peter

2006-01-01

Many sophisticated techniques for the visualization of volumetric data such as medical data have been published. While existing techniques are mature from a technical point of view, managing the complexity of visual parameters is still difficult for non-expert users. To this end, this paper presents new ideas to facilitate the specification of optical properties for direct volume rendering. We introduce an additional level of abstraction for parametric models of transfer functions. The proposed framework allows visualization experts to design high-level transfer function models which can intuitively be used by non-expert users. The results are user interfaces which provide semantic information for specialized visualization problems. The proposed method is based on principal component analysis as well as on concepts borrowed from computer animation.

Determination of molecular spectroscopic parameters and energy-transfer rates by double-resonance spectroscopy

NASA Technical Reports Server (NTRS)

Steinfeld, J. I.; Foy, B.; Hetzler, J.; Flannery, C.; Klaassen, J.; Mizugai, Y.; Coy, S.

1990-01-01

The spectroscopy of small to medium-size polyatomic molecules can be extremely complex, especially in higher-lying overtone and combination vibrational levels. The high density of levels also complicates the understanding of inelastic collision processes, which is required to model energy transfer and collision broadening of spectral lines. Both of these problems can be addressed by double-resonance spectroscopy, i.e., time-resolved pump-probe measurements using microwave, infrared, near-infrared, and visible-wavelength sources. Information on excited-state spectroscopy, transition moments, inelastic energy transfer rates and propensity rules, and pressure-broadening parameters may be obtained from such experiments. Examples are given for several species of importance in planetary atmospheres, including ozone, silane, ethane, and ammonia.

BFV-Complex and Higher Homotopy Structures

NASA Astrophysics Data System (ADS)

Schätz, Florian

2009-03-01

We present a connection between the BFV-complex (abbreviation for Batalin-Fradkin-Vilkovisky complex) and the strong homotopy Lie algebroid associated to a coisotropic submanifold of a Poisson manifold. We prove that the latter structure can be derived from the BFV-complex by means of homotopy transfer along contractions. Consequently the BFV-complex and the strong homotopy Lie algebroid structure are L ∞ quasi-isomorphic and control the same formal deformation problem. However there is a gap between the non-formal information encoded in the BFV-complex and in the strong homotopy Lie algebroid respectively. We prove that there is a one-to-one correspondence between coisotropic submanifolds given by graphs of sections and equivalence classes of normalized Maurer-Cartan elemens of the BFV-complex. This does not hold if one uses the strong homotopy Lie algebroid instead.

Expertise facilitates the transfer of anticipation skill across domains.

PubMed

Rosalie, Simon M; Müller, Sean

2014-02-01

It is unclear whether perceptual-motor skill transfer is based upon similarity between the learning and transfer domains per identical elements theory, or facilitated by an understanding of underlying principles in accordance with general principle theory. Here, the predictions of identical elements theory, general principle theory, and aspects of a recently proposed model for the transfer of perceptual-motor skill with respect to expertise in the learning and transfer domains are examined. The capabilities of expert karate athletes, near-expert karate athletes, and novices to anticipate and respond to stimulus skills derived from taekwondo and Australian football were investigated in ecologically valid contexts using an in situ temporal occlusion paradigm and complex whole-body perceptual-motor skills. Results indicated that the karate experts and near-experts are as capable of using visual information to anticipate and guide motor skill responses as domain experts and near-experts in the taekwondo transfer domain, but only karate experts could perform like domain experts in the Australian football transfer domain. Findings suggest that transfer of anticipation skill is based upon expertise and an understanding of principles but may be supplemented by similarities that exist between the stimulus and response elements of the learning and transfer domains.

End State Condition Report for Materials and Fuels Complex Facilities MFC-799, 799A, and 770C

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

Gary Mecham

2010-10-01

The Materials and Fuels Complex (MFC) facilities MFC-799, “Sodium Processing Facility” (a single building consisting of two areas: the Sodium Process Area and the Carbonate Process Area); MFC-799A, “Caustic Storage Area;” and MFC-770C, “Nuclear Calibration Laboratory,” have been declared excess to future Department of Energy (DOE) Office of Nuclear Energy(NE) mission requirements. Transfer of these facilities from NE to the DOE Office of Environmental Management (EM), and an associated schedule for doing so, have been agreed upon by the two offices. This report documents the completion of pre-transfer stabilization actions, as identified in DOE Guide 430.1-5, “Transition Implementation Guide,” formore » buildings MFC-799/799A and 770C, and indicates that these facilities are ready for transfer from NE to EM. The facilities are in a known, safe condition and information is provided to support efficient decommissioning and demolition (D&D) planning while minimizing the possibility of encountering unforeseen circumstances during the D&D activities.« less

Benefits of Interhemispheric Collaboration Can Be Eliminated by Mixing Stimulus Formats that Involve Different Cortical Access Routes

ERIC Educational Resources Information Center

Patel, Urvi J.; Hellige, Joseph B.

2007-01-01

Previous studies indicate that the benefits of dividing an information processing load across both cerebral hemispheres outweigh the costs of interhemispheric transfer as tasks become more difficult or cognitively complex. This is demonstrated as better performance when two stimuli to be compared are presented one to each visual field and…

KSC-2012-5040

NASA Image and Video Library

2012-09-13

CAPE CANAVERAL, Fla. – In Bay 2 of the Orbiter Processing Facility at NASA's Kennedy Space Center in Florida, the space shuttle Atlantis' payload bay is being configured for display at the Kennedy Space Center Visitor Complex. Plans call for the orbiter to be transferred to the Visitor Complex in November. The work is part of Transition and Retirement of the remaining space shuttles, Atlantis and Endeavour. Atlantis is being prepared for public display at Kennedy's Visitor Complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/Jim Grossmann

Tactual interfaces: The human perceiver

NASA Technical Reports Server (NTRS)

Srinivasan, M. A.

1991-01-01

Increasingly complex human-machine interactions, such as in teleoperation or in virtual environments, have necessitated the optimal use of the human tactual channel for information transfer. This need leads to a demand for a basic understanding of how the human tactual system works, so that the tactual interface between the human and the machine can receive the command signals from the human, as well as display the information to the human, in a manner that appears natural to the human. The tactual information consists of two components: (1) contact information which specifies the nature of direct contact with the object; and (2) kinesthetic information which refers to the position and motion of the limbs. This paper is mostly concerned with contact information.

The architecture of the management system of complex steganographic information

NASA Astrophysics Data System (ADS)

Evsutin, O. O.; Meshcheryakov, R. V.; Kozlova, A. S.; Solovyev, T. M.

2017-01-01

The aim of the study is to create a wide area information system that allows one to control processes of generation, embedding, extraction, and detection of steganographic information. In this paper, the following problems are considered: the definition of the system scope and the development of its architecture. For creation of algorithmic maintenance of the system, classic methods of steganography are used to embed information. Methods of mathematical statistics and computational intelligence are used to identify the embedded information. The main result of the paper is the development of the architecture of the management system of complex steganographic information. The suggested architecture utilizes cloud technology in order to provide service using the web-service via the Internet. It is meant to provide streams of multimedia data processing that are streams with many sources of different types. The information system, built in accordance with the proposed architecture, will be used in the following areas: hidden transfer of documents protected by medical secrecy in telemedicine systems; copyright protection of online content in public networks; prevention of information leakage caused by insiders.

Pediatric office emergencies.

PubMed

Fuchs, Susan

2013-10-01

Pediatricians regularly see emergencies in the office, or children that require transfer to an emergency department, or hospitalization. An office self-assessment is the first step in determining how to prepare for an emergency. The use of mock codes and skill drills make office personnel feel less anxious about medical emergencies. Emergency information forms provide valuable, quick information about complex patients for emergency medical services and other physicians caring for patients. Furthermore, disaster planning should be part of an office preparedness plan. Copyright © 2013 Elsevier Inc. All rights reserved.

Proton transfer complexes based on some π-acceptors having acidic protons with 3-amino-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4 H)-one donor: Synthesis and spectroscopic characterizations

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; Saad, Hosam A.; Adam, Abdel Majid A.

2011-05-01

Charge transfer complexes based on 3-amino-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4 H)-one (ArNH 2) organic basic donor and pi-acceptors having acidic protons such as picric acid (PiA), hydroquinone (Q(OH) 2) and 3,5-dinitrobenzene (DNB) have been synthesized and spectroscopically studied. The sbnd NH3+ ammonium ion was formed under the acid-base theory through proton transfer from an acidic to basic centers in all charge transfer complexes resulted. The values of formation constant ( KCT) and molar extinction coefficient ( ɛCT) which were estimated from the spectrophotometric studies have a dramatic effect for the charge transfer complexes with differentiation of pi-acceptors. For further studies the vibrational spectroscopy of the [( ArNH3+)(PiA -)] (1), [( ArNH3+)(Q (OH)2-)] (2) and [( ArNH3+)(DNB -)] (3) of (1:1) charge transfer complexes of (donor: acceptor) were characterized by elemental analysis, infrared spectra, Raman spectra, 1H and 13CNMR spectra. The experimental data of elemental analyses of the charge transfer complexes (1), (2) and (3) were in agreement with calculated data. The IR and Raman spectra of (1), (2) and (3) are indicated to the presence of bands around 3100 and 1600 cm -1 distinguish to sbnd NH3+. The thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) techniques were performed to give knowledge about thermal stability behavior of the synthesized charge transfer complexes. The morphological features of start materials and charge transfer complexes were investigated using scanning electron microscopy (SEM) and optical microscopy.

Chemical and physical investigations on the charge transfer interaction of organic donors with iodine and its application as non-traditional organic conductors

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; Sharshar, T.; Adam, Abdel Majid A.; Elsabawy, Khaled M.; Hemeda, O. M.

2014-09-01

The iso-leucine-iodide and methionine-iodide charge-transfer complexes were prepared and characterized using different spectroscopic techniques. The iodide charge-transfer complexes were synthesized by grinding KI-I2-amino acid with 1:1:1 M ratio in presence of few drops of methanol solvent. The structures of both solid amino acid iodide charge-transfer complexes are discussed with the help of the obtained results of the infrared and Raman laser spectra, Uv-vis. electronic spectra and thermal analyses. The electrical properties (AC resistivity and dielectric constant) of both complexes were investigated. The positron annihilation Doppler broadening (PADB) spectroscopies were also used to probe the structural changes of both complexes. The PADB line-shape parameters (S and W) were found to be dependent on the structure, electronic configuration of the charge transfer complex. The PADB technique is a powerful tool to probe the structural features of the KI-I2-amino acid complexes.

The role of emotion in the learning and transfer of clinical skills and knowledge.

PubMed

McConnell, Meghan M; Eva, Kevin W

2012-10-01

Medical school and residency are emotional experiences for trainees. Most research examining emotion in medicine has focused on negative moods associated with physician burnout and poor quality of life. However, positive emotional states also may have important influences on student learning and performance. The authors present a review of the literature on the influence of emotion on cognition, specifically how individuals learn complex skills and knowledge and how they transfer that information to new scenarios. From September 2011 to February 2012, the authors searched Medline, PsycInfo, GoogleScholar, ERIC, and Web of Science, as well as the reference lists of relevant articles, for research on the interaction between emotion, learning, and knowledge transfer. They extracted representative themes and noted particularly relevant empirical findings. The authors found articles that show that emotion influences various cognitive processes that are involved in the acquisition and transfer of knowledge and skills. More specifically, emotion influences how individuals identify and perceive information, how they interpret it, and how they act on the information available in learning and practice situations. There are many ways in which emotions may influence medical education. Researchers must further explore the implications of these findings to ensure that learning is not treated simply as a rational, mechanistic process but that trainees are effectively prepared to perform under a wide range of emotional conditions.

Lempel-Ziv complexity analysis of one dimensional cellular automata.

PubMed

Estevez-Rams, E; Lora-Serrano, R; Nunes, C A J; Aragón-Fernández, B

2015-12-01

Lempel-Ziv complexity measure has been used to estimate the entropy density of a string. It is defined as the number of factors in a production factorization of a string. In this contribution, we show that its use can be extended, by using the normalized information distance, to study the spatiotemporal evolution of random initial configurations under cellular automata rules. In particular, the transfer information from time consecutive configurations is studied, as well as the sensitivity to perturbed initial conditions. The behavior of the cellular automata rules can be grouped in different classes, but no single grouping captures the whole nature of the involved rules. The analysis carried out is particularly appropriate for studying the computational processing capabilities of cellular automata rules.

Lempel-Ziv complexity analysis of one dimensional cellular automata

NASA Astrophysics Data System (ADS)

Estevez-Rams, E.; Lora-Serrano, R.; Nunes, C. A. J.; Aragón-Fernández, B.

2015-12-01

Lempel-Ziv complexity measure has been used to estimate the entropy density of a string. It is defined as the number of factors in a production factorization of a string. In this contribution, we show that its use can be extended, by using the normalized information distance, to study the spatiotemporal evolution of random initial configurations under cellular automata rules. In particular, the transfer information from time consecutive configurations is studied, as well as the sensitivity to perturbed initial conditions. The behavior of the cellular automata rules can be grouped in different classes, but no single grouping captures the whole nature of the involved rules. The analysis carried out is particularly appropriate for studying the computational processing capabilities of cellular automata rules.

Infrared spectra of proton transfer complexes of the cycleanine alkaloid in solid state

NASA Astrophysics Data System (ADS)

Kasende, Okuma E.; de Waal, D.

2003-01-01

Proton transfer complexes obtained between the cycleanine alkaloid and hydrogen chloride, hydrogen bromide and nitric acids have been investigated by infrared spectroscopic technique between 4000 and 400 cm -1 in KBr. The vibrational perturbations brought about by proton transfer complex formation, discussed in terms of preferred site of interaction, show that the proton of the inorganic acids is transferred to cycleanine through one of its N sites.

Simulation-Based Approach to Determining Electron Transfer Rates Using Square-Wave Voltammetry.

PubMed

Dauphin-Ducharme, Philippe; Arroyo-Currás, Netzahualcóyotl; Kurnik, Martin; Ortega, Gabriel; Li, Hui; Plaxco, Kevin W

2017-05-09

The efficiency with which square-wave voltammetry differentiates faradic and charging currents makes it a particularly sensitive electroanalytical approach, as evidenced by its ability to measure nanomolar or even picomolar concentrations of electroactive analytes. Because of the relative complexity of the potential sweep it uses, however, the extraction of detailed kinetic and mechanistic information from square-wave data remains challenging. In response, we demonstrate here a numerical approach by which square-wave data can be used to determine electron transfer rates. Specifically, we have developed a numerical approach in which we model the height and the shape of voltammograms collected over a range of square-wave frequencies and amplitudes to simulated voltammograms as functions of the heterogeneous rate constant and the electron transfer coefficient. As validation of the approach, we have used it to determine electron transfer kinetics in both freely diffusing and diffusionless surface-tethered species, obtaining electron transfer kinetics in all cases in good agreement with values derived using non-square-wave methods.

Band Alignment and Charge Transfer in Complex Oxide Interfaces

NASA Astrophysics Data System (ADS)

Zhong, Zhicheng; Hansmann, Philipp

2017-01-01

The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper, we propose a simple scheme to predict band alignment and charge transfer in complex oxide interfaces. For semiconductor heterostructures, band-alignment rules like the well-known Anderson or Schottky-Mott rule are based on comparison of the work function or electron affinity of the bulk components. This scheme breaks down for oxides because of the invalidity of a single work-function approximation as recently shown in [Phys. Rev. B 93, 235116 (2016), 10.1103/PhysRevB.93.235116; Adv. Funct. Mater. 26, 5471 (2016), 10.1002/adfm.201600243]. Here, we propose a new scheme that is built on a continuity condition of valence states originating in the compounds' shared network of oxygen. It allows for the prediction of sign and relative amplitude of the intrinsic charge transfer, taking as input only information about the bulk properties of the components. We support our claims by numerical density functional theory simulations as well as (where available) experimental evidence. Specific applications include (i) controlled doping of SrTiO3 layers with the use of 4 d and 5 d transition metal oxides and (ii) the control of magnetic ordering in manganites through tuned charge transfer.

C-PCM based calculation of energy profiles for proton transfer in phosphorus-containing acid- N, N-dimethylformamide complexes

NASA Astrophysics Data System (ADS)

Fedorova, I. V.; Khatuntseva, E. A.; Krest'yaninov, M. A.; Safonova, L. P.

2016-02-01

Proton transfer along the hydrogen bond in complexes of DMF with H3PO4, H3PO3, CH3H2PO3, and their dimers has been investigated by the B3LYP/6-31++G** method in combination with the C-PCM model. When the Oacid···ODMF distance ( R) in the scanning procedure is not fixed, the energy profile in all cases has a single well. When this distance is fixed, there can be a proton transfer in all of the complexes in the gas phase at R > 2.6 Å; if solvation is taken into account, proton transfer can take place at R > 2.4 Å ( R > 2.5 Å for DMF complexes with CH3H2PO3 and its dimer). The height of the energy barrier to proton transfer increases with increasing R. Proton transfer is energetically most favorable in the DMF-phosphoric acid complexes. The structural and energetic characteristics of the hydrogen-bonded complexes calculated on the basis of the solvation model are compared with the same parameters for the complexes in the gas phase.

Synthesis and electrochemical studies of charge-transfer complexes of thiazolidine-2,4-dione with σ and π acceptors

NASA Astrophysics Data System (ADS)

Singh, Prashant; Kumar, Pradeep; Katyal, Anju; Kalra, Rashmi; Dass, Sujata K.; Prakash, Satya; Chandra, Ramesh

2010-03-01

In the present work, we report the synthesis and characterization of novel charge-transfer complexes of thiazolidine-2,4-dione (TZD) with sigma acceptor (iodine) and pi acceptors (chloranil, dichlorodicyanoquinone, picric acid and duraquinone). We also evaluated their thermal and electrochemical properties and we conclude that these complexes are frequency dependent. Charge-transfer complex between thiazolidine-2,4-dione and iodine give best conductivity. In conclusion, complex with sigma acceptors are more conducting than with pi acceptors.

Are Model Transferability And Complexity Antithetical? Insights From Validation of a Variable-Complexity Empirical Snow Model in Space and Time

NASA Astrophysics Data System (ADS)

Lute, A. C.; Luce, Charles H.

2017-11-01

The related challenges of predictions in ungauged basins and predictions in ungauged climates point to the need to develop environmental models that are transferable across both space and time. Hydrologic modeling has historically focused on modelling one or only a few basins using highly parameterized conceptual or physically based models. However, model parameters and structures have been shown to change significantly when calibrated to new basins or time periods, suggesting that model complexity and model transferability may be antithetical. Empirical space-for-time models provide a framework within which to assess model transferability and any tradeoff with model complexity. Using 497 SNOTEL sites in the western U.S., we develop space-for-time models of April 1 SWE and Snow Residence Time based on mean winter temperature and cumulative winter precipitation. The transferability of the models to new conditions (in both space and time) is assessed using non-random cross-validation tests with consideration of the influence of model complexity on transferability. As others have noted, the algorithmic empirical models transfer best when minimal extrapolation in input variables is required. Temporal split-sample validations use pseudoreplicated samples, resulting in the selection of overly complex models, which has implications for the design of hydrologic model validation tests. Finally, we show that low to moderate complexity models transfer most successfully to new conditions in space and time, providing empirical confirmation of the parsimony principal.

Channelling information flows from observation to decision; or how to increase certainty

NASA Astrophysics Data System (ADS)

Weijs, S. V.

2015-12-01

To make adequate decisions in an uncertain world, information needs to reach the decision problem, to enable overseeing the full consequences of each possible decision.On its way from the physical world to a decision problem, information is transferred through the physical processes that influence the sensor, then through processes that happen in the sensor, through wires or electromagnetic waves. For the last decade, most information becomes digitized at some point. From moment of digitization, information can in principle be transferred losslessly. Information about the physical world is often also stored, sometimes in compressed form, such as physical laws, concepts, or models of specific hydrological systems. It is important to note, however, that all information about a physical system eventually has to originate from observation (although inevitably coloured by some prior assumptions). This colouring makes the compression lossy, but is effectively the only way to make use of similarities in time and space that enable predictions while measuring only a a few macro-states of a complex hydrological system.Adding physical process knowledge to a hydrological model can thus be seen as a convenient way to transfer information from observations from a different time or place, to make predictions about another situation, assuming the same dynamics are at work.The key challenge to achieve more certainty in hydrological prediction can therefore be formulated as a challenge to tap and channel information flows from the environment. For tapping more information flows, new measurement techniques, large scale campaigns, historical data sets, and large sample hydrology and regionalization efforts can bring progress. For channelling the information flows with minimum loss, model calibration, and model formulation techniques should be critically investigated. Some experience from research in a Swiss high alpine catchment are used as an illustration.

KSC-2012-6057

NASA Image and Video Library

2012-11-02

CAPE CANAVERAL, Fla. – At NASA's Kennedy Space Center in Florida, the space shuttle Atlantis pauses during its 10-mile journey to the Kennedy visitor complex for a ceremony to commemorate its transfer. NASA Administrator Charles Bolden, seated left, and Kennedy Director Bob Cabana sign documents transferring title of Atlantis from the agency to Kennedy Space Center. Also participating in the ceremony, standing, from left, are Chris Ferguson, who commanded Atlantis' final mission, Karol Bobko, commander of Atlantis' first mission and Delaware North Companies Parks and Resorts Chief Operating Officer Bill Moore. As part of transition and retirement of the Space Shuttle Program, Atlantis is to be displayed at Kennedy's Visitor Complex beginning in the summer of 2013. Over the course of its 26-year career, Atlantis traveled 125,935,769 miles during 307 days in space over 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/ Tony Gray

KSC-2012-6059

NASA Image and Video Library

2012-11-02

CAPE CANAVERAL, Fla. – At NASA's Kennedy Space Center in Florida, the space shuttle Atlantis pauses during its 10-mile journey to the Kennedy visitor complex for a ceremony to commemorate its transfer. NASA Administrator Charles Bolden, left, and Kennedy Director Bob Cabana hold the just-signed document transferring title of Atlantis from the agency to Kennedy Space Center. Participating in the ceremony, from left, are Chris Ferguson, who commanded Atlantis' final mission, Bolden, Cabana, Karol Bobko, commander of Atlantis' first mission, and Delaware North Companies Parks and Resorts Chief Operating Officer Bill Moore. As part of transition and retirement of the Space Shuttle Program, Atlantis is to be displayed at Kennedy's visitor complex beginning in the summer of 2013. Over the course of its 26-year career, Atlantis traveled 125,935,769 miles during 307 days in space over 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/ Tony Gray

The structure of a ring-opened proliferating cell nuclear antigen-replication factor C complex revealed by fluorescence energy transfer.

PubMed

Zhuang, Zhihao; Yoder, Bonita L; Burgers, Peter M J; Benkovic, Stephen J

2006-02-21

Numerous proteins that function in DNA metabolic pathways are known to interact with the proliferating cell nuclear antigen (PCNA). The important function of PCNA in stimulating various cellular activities requires its topological linkage with DNA. Loading of the circular PCNA onto duplex DNA requires the activity of a clamp-loader [replication factor C (RFC)] complex and the energy derived from ATP hydrolysis. The mechanistic and structural details regarding PCNA loading by the RFC complex are still developing. In particular, the positive identification of a long-hypothesized structure of an open clamp-RFC complex as an intermediate in loading has remained elusive. In this study, we capture an open yeast PCNA clamp in a complex with RFC through fluorescence energy transfer experiments. We also follow the topological transitions of PCNA in the various steps of the clamp-loading pathway through both steady-state and stopped-flow fluorescence studies. We find that ATP effectively drives the clamp-loading process to completion with the formation of the closed PCNA bound to DNA, whereas ATPgammaS cannot. The information derived from this work complements that obtained from previous structural and mechanistic studies and provides a more complete picture of a eukaryotic clamp-loading pathway using yeast as a paradigm.

Two-dimensional vibrational-electronic spectroscopy

NASA Astrophysics Data System (ADS)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira

2015-10-01

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3- dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]- dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

Two-dimensional vibrational-electronic spectroscopy.

PubMed

Courtney, Trevor L; Fox, Zachary W; Slenkamp, Karla M; Khalil, Munira

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([Fe(III)(CN)6](3-) dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5Fe(II)CNRu(III)(NH3)5](-) dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

Working memory at work: how the updating process alters the nature of working memory transfer.

PubMed

Zhang, Yanmin; Verhaeghen, Paul; Cerella, John

2012-01-01

In three N-Back experiments, we investigated components of the process of working memory (WM) updating, more specifically access to items stored outside the focus of attention and transfer from the focus to the region of WM outside the focus. We used stimulus complexity as a marker. We found that when WM transfer occurred under full attention, it was slow and highly sensitive to stimulus complexity, much more so than WM access. When transfer occurred in conjunction with access, however, it was fast and no longer sensitive to stimulus complexity. Thus the updating context altered the nature of WM processing: The dual-task situation (transfer in conjunction with access) drove memory transfer into a more efficient mode, indifferent to stimulus complexity. In contrast, access times consistently increased with complexity, unaffected by the processing context. This study reinforces recent reports that retrieval is a (perhaps the) key component of working memory functioning. Copyright © 2011 Elsevier B.V. All rights reserved.

Working Memory at Work: How the Updating Process Alters the Nature of Working Memory Transfer

PubMed Central

Zhang, Yanmin; Verhaeghen, Paul; Cerella, John

2011-01-01

In three N-Back experiments, we investigated components of the process of working memory (WM) updating, more specifically access to items stored outside the focus of attention and transfer from the focus to the region of WM outside the focus. We used stimulus complexity as a marker. We found that when WM transfer occurred under full attention, it was slow and highly sensitive to stimulus complexity, much more so than WM access. When transfer occurred in conjunction with access, however, it was fast and no longer sensitive to stimulus complexity. Thus the updating context altered the nature of WM processing: The dual-task situation (transfer in conjunction with access) drove memory transfer into a more efficient mode, indifferent to stimulus complexity. In contrast, access times consistently increased with complexity, unaffected by the processing context. This study reinforces recent reports that retrieval is a (perhaps the) key component of working memory functioning. PMID:22105718

Spatial transferability of habitat suitability models of Nephrops norvegicus among fished areas in the Northeast Atlantic: sufficiently stable for marine resource conservation?

PubMed

Lauria, Valentina; Power, Anne Marie; Lordan, Colm; Weetman, Adrian; Johnson, Mark P

2015-01-01

Knowledge of the spatial distribution and habitat associations of species in relation to the environment is essential for their management and conservation. Habitat suitability models are useful in quantifying species-environment relationships and predicting species distribution patterns. Little is known, however, about the stability and performance of habitat suitability models when projected into new areas (spatial transferability) and how this can inform resource management. The aims of this study were to model habitat suitability of Norway lobster (Nephrops norvegicus) in five fished areas of the Northeast Atlantic (Aran ground, Irish Sea, Celtic Sea, Scotland Inshore and Fladen ground), and to test for spatial transferability of habitat models among multiple regions. Nephrops burrow density was modelled using generalised additive models (GAMs) with predictors selected from four environmental variables (depth, slope, sediment and rugosity). Models were evaluated and tested for spatial transferability among areas. The optimum models (lowest AICc) for different areas always included depth and sediment as predictors. Burrow densities were generally greater at depth and in finer sediments, but relationships for individual areas were sometimes more complex. Aside from an inclusion of depth and sediment, the optimum models differed between fished areas. When it came to tests of spatial transferability, however, most of the models were able to predict Nephrops density in other areas. Furthermore, transferability was not dependent on use of the optimum models since competing models were also able to achieve a similar level of transferability to new areas. A degree of decoupling between model 'fitting' performance and spatial transferability supports the use of simpler models when extrapolating habitat suitability maps to different areas. Differences in the form and performance of models from different areas may supply further information on the processes shaping species' distributions. Spatial transferability of habitat models can be used to support fishery management when the information is scarce but caution needs to be applied when making inference and a multi-area transferability analysis is preferable to bilateral comparisons between areas.

Minimal Model of Quantum Kinetic Clusters for the Energy-Transfer Network of a Light-Harvesting Protein Complex.

PubMed

Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul

2015-04-02

The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.

Conformation-based signal transfer and processing at the single-molecule level

NASA Astrophysics Data System (ADS)

Li, Chao; Wang, Zhongping; Lu, Yan; Liu, Xiaoqing; Wang, Li

2017-11-01

Building electronic components made of individual molecules is a promising strategy for the miniaturization and integration of electronic devices. However, the practical realization of molecular devices and circuits for signal transmission and processing at room temperature has proven challenging. Here, we present room-temperature intermolecular signal transfer and processing using SnCl2Pc molecules on a Cu(100) surface. The in-plane orientations of the molecules are effectively coupled via intermolecular interaction and serve as the information carrier. In the coupled molecular arrays, the signal can be transferred from one molecule to another in the in-plane direction along predesigned routes and processed to realize logical operations. These phenomena enable the use of molecules displaying intrinsic bistable states as complex molecular devices and circuits with novel functions.

Studying Nuclear Receptor Complexes in the Cellular Environment.

PubMed

Schaufele, Fred

2016-01-01

The ligand-regulated structure and biochemistry of nuclear receptor complexes are commonly determined by in vitro studies of isolated receptors, cofactors, and their fragments. However, in the living cell, the complexes that form are governed not just by the relative affinities of isolated cofactors for the receptor but also by the cell-specific sequestration or concentration of subsets of competing or cooperating cofactors, receptors, and other effectors into distinct subcellular domains and/or their temporary diversion into other cellular activities. Most methods developed to understand nuclear receptor function in the cellular environment involve the direct tagging of the nuclear receptor or its cofactors with fluorescent proteins (FPs) and the tracking of those FP-tagged factors by fluorescence microscopy. One of those approaches, Förster resonance energy transfer (FRET) microscopy, quantifies the transfer of energy from a higher energy "donor" FP to a lower energy "acceptor" FP attached to a single protein or to interacting proteins. The amount of FRET is influenced by the ligand-induced changes in the proximities and orientations of the FPs within the tagged nuclear receptor complexes, which is an indicator of the structure of the complexes, and by the kinetics of the interaction between FP-tagged factors. Here, we provide a guide for parsing information about the structure and biochemistry of nuclear receptor complexes from FRET measurements in living cells.

Solving the inverse scattering problem in reflection-mode dynamic speckle-field phase microscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zhou, Renjie; So, Peter T. C.; Yaqoob, Zahid; Jin, Di; Hosseini, Poorya; Kuang, Cuifang; Singh, Vijay Raj; Kim, Yang-Hyo; Dasari, Ramachandra R.

2017-02-01

Most of the quantitative phase microscopy systems are unable to provide depth-resolved information for measuring complex biological structures. Optical diffraction tomography provides a non-trivial solution to it by 3D reconstructing the object with multiple measurements through different ways of realization. Previously, our lab developed a reflection-mode dynamic speckle-field phase microscopy (DSPM) technique, which can be used to perform depth resolved measurements in a single shot. Thus, this system is suitable for measuring dynamics in a layer of interest in the sample. DSPM can be also used for tomographic imaging, which promises to solve the long-existing "missing cone" problem in 3D imaging. However, the 3D imaging theory for this type of system has not been developed in the literature. Recently, we have developed an inverse scattering model to rigorously describe the imaging physics in DSPM. Our model is based on the diffraction tomography theory and the speckle statistics. Using our model, we first precisely calculated the defocus response and the depth resolution in our system. Then, we further calculated the 3D coherence transfer function to link the 3D object structural information with the axially scanned imaging data. From this transfer function, we found that in the reflection mode excellent sectioning effect exists in the low lateral spatial frequency region, thus allowing us to solve the "missing cone" problem. Currently, we are working on using this coherence transfer function to reconstruct layered structures and complex cells.

Close-range laser scanning in forests: towards physically based semantics across scales.

PubMed

Morsdorf, F; Kükenbrink, D; Schneider, F D; Abegg, M; Schaepman, M E

2018-04-06

Laser scanning with its unique measurement concept holds the potential to revolutionize the way we assess and quantify three-dimensional vegetation structure. Modern laser systems used at close range, be it on terrestrial, mobile or unmanned aerial platforms, provide dense and accurate three-dimensional data whose information just waits to be harvested. However, the transformation of such data to information is not as straightforward as for airborne and space-borne approaches, where typically empirical models are built using ground truth of target variables. Simpler variables, such as diameter at breast height, can be readily derived and validated. More complex variables, e.g. leaf area index, need a thorough understanding and consideration of the physical particularities of the measurement process and semantic labelling of the point cloud. Quantified structural models provide a framework for such labelling by deriving stem and branch architecture, a basis for many of the more complex structural variables. The physical information of the laser scanning process is still underused and we show how it could play a vital role in conjunction with three-dimensional radiative transfer models to shape the information retrieval methods of the future. Using such a combined forward and physically based approach will make methods robust and transferable. In addition, it avoids replacing observer bias from field inventories with instrument bias from different laser instruments. Still, an intensive dialogue with the users of the derived information is mandatory to potentially re-design structural concepts and variables so that they profit most of the rich data that close-range laser scanning provides.

TRENTOOL: A Matlab open source toolbox to analyse information flow in time series data with transfer entropy

PubMed Central

2011-01-01

Background Transfer entropy (TE) is a measure for the detection of directed interactions. Transfer entropy is an information theoretic implementation of Wiener's principle of observational causality. It offers an approach to the detection of neuronal interactions that is free of an explicit model of the interactions. Hence, it offers the power to analyze linear and nonlinear interactions alike. This allows for example the comprehensive analysis of directed interactions in neural networks at various levels of description. Here we present the open-source MATLAB toolbox TRENTOOL that allows the user to handle the considerable complexity of this measure and to validate the obtained results using non-parametrical statistical testing. We demonstrate the use of the toolbox and the performance of the algorithm on simulated data with nonlinear (quadratic) coupling and on local field potentials (LFP) recorded from the retina and the optic tectum of the turtle (Pseudemys scripta elegans) where a neuronal one-way connection is likely present. Results In simulated data TE detected information flow in the simulated direction reliably with false positives not exceeding the rates expected under the null hypothesis. In the LFP data we found directed interactions from the retina to the tectum, despite the complicated signal transformations between these stages. No false positive interactions in the reverse directions were detected. Conclusions TRENTOOL is an implementation of transfer entropy and mutual information analysis that aims to support the user in the application of this information theoretic measure. TRENTOOL is implemented as a MATLAB toolbox and available under an open source license (GPL v3). For the use with neural data TRENTOOL seamlessly integrates with the popular FieldTrip toolbox. PMID:22098775

TRENTOOL: a Matlab open source toolbox to analyse information flow in time series data with transfer entropy.

PubMed

Lindner, Michael; Vicente, Raul; Priesemann, Viola; Wibral, Michael

2011-11-18

Transfer entropy (TE) is a measure for the detection of directed interactions. Transfer entropy is an information theoretic implementation of Wiener's principle of observational causality. It offers an approach to the detection of neuronal interactions that is free of an explicit model of the interactions. Hence, it offers the power to analyze linear and nonlinear interactions alike. This allows for example the comprehensive analysis of directed interactions in neural networks at various levels of description. Here we present the open-source MATLAB toolbox TRENTOOL that allows the user to handle the considerable complexity of this measure and to validate the obtained results using non-parametrical statistical testing. We demonstrate the use of the toolbox and the performance of the algorithm on simulated data with nonlinear (quadratic) coupling and on local field potentials (LFP) recorded from the retina and the optic tectum of the turtle (Pseudemys scripta elegans) where a neuronal one-way connection is likely present. In simulated data TE detected information flow in the simulated direction reliably with false positives not exceeding the rates expected under the null hypothesis. In the LFP data we found directed interactions from the retina to the tectum, despite the complicated signal transformations between these stages. No false positive interactions in the reverse directions were detected. TRENTOOL is an implementation of transfer entropy and mutual information analysis that aims to support the user in the application of this information theoretic measure. TRENTOOL is implemented as a MATLAB toolbox and available under an open source license (GPL v3). For the use with neural data TRENTOOL seamlessly integrates with the popular FieldTrip toolbox.

Femtosecond dynamics of energy transfer in B800-850 light-harvesting complexes of Rhodobacter sphaeroides.

PubMed Central

Trautman, J K; Shreve, A P; Violette, C A; Frank, H A; Owens, T G; Albrecht, A C

1990-01-01

We report femtosecond transient absorption studies of energy transfer dynamics in the B800-850 light-harvesting complex (LHC) of Rhodobacter sphaeroides 2.4.1. For complexes solubilized in lauryldimethylamine-N-oxide (LDAO), the carotenoid to bacteriochlorophyll (Bchl) B800 and carotenoid to Bchl B850 energy transfer times are 0.34 and 0.20 ps, respectively. The B800 to B850 energy transfer time is 2.5 ps. For complexes treated with lithium dodecyl sulfate (LDS), a carotenoid to B850 energy transfer time of less than or equal to 0.2 ps is seen, and a portion of the total carotenoid population is decoupled from Bchl. In both LDAO-solubilized and LDS-treated complexes an intensity-dependent picosecond decay component of the excited B850 population is ascribed to excitation annihilation within minimal units of the LHC. PMID:2404276

The Use of Dispersion Relations For The Geomagnetic Transfer Functions

NASA Astrophysics Data System (ADS)

Marcuello, A.; Queralt, P.; Ledo, J. J.

The magnetotelluric responses are complex magnitudes, where real and imaginary parts contain the same information on the geoelectrical structure. It seems possible, from very general hypotheses on the geoelectrical models (causality, stability and passivity), to apply the Kramers-Krönig dispersion relations to the magnetotelluric responses (impedance, geomagnetic transfer functions,...). In particular, the applica- bility of these relations to the impedance is a current point of discussion, but there are not many examples of their application to the geomagnetic transfer functions (tipper). The aim of this paper is to study how the relations of dispersion are applied to the real and imaginary part of the geomagnetic transfer functions, and to check its validity. For this reason, we have considered data (or responses) from two- and three-dimensional structures, and for these data, we have taken two situations: 1.- Responses that have been synthetically generated from numerical modelling, that allows us to control the quality of the data. 2.- Responses obtained from fieldwork, that are affected by exper- imental error. Additionally, we have also explored the use of these relations to extrap- olate the geomagnetic transfer functions outside the interval of measured frequencies, in order to obtain constrains on the values of these extrapolated data. The results have shown that the dispersion relations are accomplished for the geomag- netic transfer functions, and they can offer information about how these responses are behaved outside (but near) the range of measured frequencies.

Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex.

PubMed

Keinan, Shahar; Nocek, Judith M; Hoffman, Brian M; Beratan, David N

2012-10-28

Formation of a transient [myoglobin (Mb), cytochrome b(5) (cyt b(5))] complex is required for the reductive repair of inactive ferri-Mb to its functional ferro-Mb state. The [Mb, cyt b(5)] complex exhibits dynamic docking (DD), with its cyt b(5) partner in rapid exchange at multiple sites on the Mb surface. A triple mutant (Mb(3M)) was designed as part of efforts to shift the electron-transfer process to the simple docking (SD) regime, in which reactive binding occurs at a restricted, reactive region on the Mb surface that dominates the docked ensemble. An electrostatically-guided brownian dynamics (BD) docking protocol was used to generate an initial ensemble of reactive configurations of the complex between unrelaxed partners. This ensemble samples a broad and diverse array of heme-heme distances and orientations. These configurations seeded all-atom constrained molecular dynamics simulations (MD) to generate relaxed complexes for the calculation of electron tunneling matrix elements (T(DA)) through tunneling-pathway analysis. This procedure for generating an ensemble of relaxed complexes combines the ability of BD calculations to sample the large variety of available conformations and interprotein distances, with the ability of MD to generate the atomic level information, especially regarding the structure of water molecules at the protein-protein interface, that defines electron-tunneling pathways. We used the calculated T(DA) values to compute ET rates for the [Mb(wt), cyt b(5)] complex and for the complex with a mutant that has a binding free energy strengthened by three D/E → K charge-reversal mutations, [Mb(3M), cyt b(5)]. The calculated rate constants are in agreement with the measured values, and the mutant complex ensemble has many more geometries with higher T(DA) values than does the wild-type Mb complex. Interestingly, water plays a double role in this electron-transfer system, lowering the tunneling barrier as well as inducing protein interface remodeling that screens the repulsion between the negatively-charged propionates of the two hemes.

Measuring Information-Transfer Delays

PubMed Central

Wibral, Michael; Pampu, Nicolae; Priesemann, Viola; Siebenhühner, Felix; Seiwert, Hannes; Lindner, Michael; Lizier, Joseph T.; Vicente, Raul

2013-01-01

In complex networks such as gene networks, traffic systems or brain circuits it is important to understand how long it takes for the different parts of the network to effectively influence one another. In the brain, for example, axonal delays between brain areas can amount to several tens of milliseconds, adding an intrinsic component to any timing-based processing of information. Inferring neural interaction delays is thus needed to interpret the information transfer revealed by any analysis of directed interactions across brain structures. However, a robust estimation of interaction delays from neural activity faces several challenges if modeling assumptions on interaction mechanisms are wrong or cannot be made. Here, we propose a robust estimator for neuronal interaction delays rooted in an information-theoretic framework, which allows a model-free exploration of interactions. In particular, we extend transfer entropy to account for delayed source-target interactions, while crucially retaining the conditioning on the embedded target state at the immediately previous time step. We prove that this particular extension is indeed guaranteed to identify interaction delays between two coupled systems and is the only relevant option in keeping with Wiener’s principle of causality. We demonstrate the performance of our approach in detecting interaction delays on finite data by numerical simulations of stochastic and deterministic processes, as well as on local field potential recordings. We also show the ability of the extended transfer entropy to detect the presence of multiple delays, as well as feedback loops. While evaluated on neuroscience data, we expect the estimator to be useful in other fields dealing with network dynamics. PMID:23468850

Effect of ionic strength and presence of serum on lipoplexes structure monitorized by FRET

PubMed Central

Madeira, Catarina; Loura, Luís MS; Prieto, Manuel; Fedorov, Aleksander; Aires-Barros, M Raquel

2008-01-01

Background Serum and high ionic strength solutions constitute important barriers to cationic lipid-mediated intravenous gene transfer. Preparation or incubation of lipoplexes in these media results in alteration of their biophysical properties, generally leading to a decrease in transfection efficiency. Accurate quantification of these changes is of paramount importance for the success of lipoplex-mediated gene transfer in vivo. Results In this work, a novel time-resolved fluorescence resonance energy transfer (FRET) methodology was used to monitor lipoplex structural changes in the presence of phosphate-buffered saline solution (PBS) and fetal bovine serum. 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP)/pDNA lipoplexes, prepared in high and low ionic strength solutions, are compared in terms of complexation efficiency. Lipoplexes prepared in PBS show lower complexation efficiencies when compared to lipoplexes prepared in low ionic strength buffer followed by addition of PBS. Moreover, when serum is added to the referred formulation no significant effect on the complexation efficiency was observed. In physiological saline solutions and serum, a multilamellar arrangement of the lipoplexes is maintained, with reduced spacing distances between the FRET probes, relative to those in low ionic strength medium. Conclusion The time-resolved FRET methodology described in this work allowed us to monitor stability and characterize quantitatively the structural changes (variations in interchromophore spacing distances and complexation efficiencies) undergone by DOTAP/DNA complexes in high ionic strength solutions and in presence of serum, as well as to determine the minimum amount of potentially cytotoxic cationic lipid necessary for complete coverage of DNA. This constitutes essential information regarding thoughtful design of future in vivo applications. PMID:18302788

An applications-oriented approach to the development of virtual environments

NASA Technical Reports Server (NTRS)

Crowe, Michael X.

1994-01-01

The field of Virtual Reality (VR) is diverse, ranging in scope from research into fundamental enabling technologies to the building of full-scale entertainment facilities. However, the concept of virtual reality means many things to many people. Ideally, a definition of VR should derive from how it can provide solutions to existing challenges in building advanced human computer interfaces. The measure of success for VR lies in its ability to enhance the assimilation of complex information, whether to aid in difficult decision making processes, or to recreate real experiences in a compelling way. This philosophy is described using an example from a VR-based advertising project. The common and unique elements of this example are explained, though the fundamental development process is the same for all virtual environments that support information transfer. In short, this development approach is an applications oriented approach that begins by establishing and prioritizing user requirements and seeks to add value to the information transfer process through the appropriate use of VR technology.

Measuring Interference of Drug-Like Molecules with the Respiratory Chain: Toward the Early Identification of Mitochondrial Uncouplers in Lead Finding

PubMed Central

Matter, Hans; Diekert, Kerstin; Dörner, Wolfgang; Dröse, Stefan; Licher, Thomas

2013-01-01

Abstract The electron transport chain (ETC) couples electron transfer between donors and acceptors with proton transport across the inner mitochondrial membrane. The resulting electrochemical proton gradient is used to generate chemical energy in the form of adenosine triphosphate (ATP). Proton transfer is based on the activity of complex I–V proteins in the ETC. The overall electrical activity of these proteins can be measured by proton transfer using Solid Supported Membrane technology. We tested the activity of complexes I, III, and V in a combined assay, called oxidative phosphorylation assay (oxphos assay), by activating each complex with the corresponding substrate. The oxphos assay was used to test in-house substances from different projects and several drugs currently available on the market that have reported effects on mitochondrial functions. The resulting data were compared to the influence of the respective compounds on mitochondria as determined by oxygen consumption and to data generated with an ATP depletion assay. The comparison shows that the oxidative phosphorylation assay provides both a rapid approach for detecting interaction of compounds with respiratory chain proteins and information on their mode of interaction. Therefore, the oxphos assay is a useful tool to support structure activity relationship studies by allowing early identification of mitotoxicity and for analyzing the outcome of phenotypic screens that are susceptible to the generation of mitotoxicity-related artifacts. PMID:23992120

Communication: Coherences observed in vivo in photosynthetic bacteria using two-dimensional electronic spectroscopy

NASA Astrophysics Data System (ADS)

Dahlberg, Peter D.; Norris, Graham J.; Wang, Cheng; Viswanathan, Subha; Singh, Ved P.; Engel, Gregory S.

2015-09-01

Energy transfer through large disordered antenna networks in photosynthetic organisms can occur with a quantum efficiency of nearly 100%. This energy transfer is facilitated by the electronic structure of the photosynthetic antennae as well as interactions between electronic states and the surrounding environment. Coherences in time-domain spectroscopy provide a fine probe of how a system interacts with its surroundings. In two-dimensional electronic spectroscopy, coherences can appear on both the ground and excited state surfaces revealing detailed information regarding electronic structure, system-bath coupling, energy transfer, and energetic coupling in complex chemical systems. Numerous studies have revealed coherences in isolated photosynthetic pigment-protein complexes, but these coherences have not been observed in vivo due to the small amplitude of these signals and the intense scatter from whole cells. Here, we present data acquired using ultrafast video-acquisition gradient-assisted photon echo spectroscopy to observe quantum beating signals from coherences in vivo. Experiments were conducted on isolated light harvesting complex II (LH2) from Rhodobacter sphaeroides, whole cells of R. sphaeroides, and whole cells of R. sphaeroides grown in 30% deuterated media. A vibronic coherence was observed following laser excitation at ambient temperature between the B850 and the B850∗ states of LH2 in each of the 3 samples with a lifetime of ˜40-60 fs.

Information-Theoretical Complexity Analysis of Selected Elementary Chemical Reactions

NASA Astrophysics Data System (ADS)

Molina-Espíritu, M.; Esquivel, R. O.; Dehesa, J. S.

We investigate the complexity of selected elementary chemical reactions (namely, the hydrogenic-abstraction reaction and the identity SN2 exchange reaction) by means of the following single and composite information-theoretic measures: disequilibrium (D), exponential entropy(L), Fisher information (I), power entropy (J), I-D, D-L and I-J planes and Fisher-Shannon (FS) and Lopez-Mancini-Calbet (LMC) shape complexities. These quantities, which are functionals of the one-particle density, are computed in both position (r) and momentum (p) spaces. The analysis revealed that the chemically significant regions of these reactions can be identified through most of the single information-theoretic measures and the two-component planes, not only the ones which are commonly revealed by the energy, such as the reactant/product (R/P) and the transition state (TS), but also those that are not present in the energy profile such as the bond cleavage energy region (BCER), the bond breaking/forming regions (B-B/F) and the charge transfer process (CT). The analysis of the complexities shows that the energy profile of the abstraction reaction bears the same information-theoretical features of the LMC and FS measures, however for the identity SN2 exchange reaction does not hold a simple behavior with respect to the LMC and FS measures. Most of the chemical features of interest (BCER, B-B/F and CT) are only revealed when particular information-theoretic aspects of localizability (L or J), uniformity (D) and disorder (I) are considered.

Extracellular Vesicle-Associated RNA as a Carrier of Epigenetic Information

PubMed Central

2017-01-01

Post-transcriptional regulation of messenger RNA (mRNA) metabolism and subcellular localization is of the utmost importance both during development and in cell differentiation. Besides carrying genetic information, mRNAs contain cis-acting signals (zip codes), usually present in their 5′- and 3′-untranslated regions (UTRs). By binding to these signals, trans-acting factors, such as RNA-binding proteins (RBPs), and/or non-coding RNAs (ncRNAs), control mRNA localization, translation and stability. RBPs can also form complexes with non-coding RNAs of different sizes. The release of extracellular vesicles (EVs) is a conserved process that allows both normal and cancer cells to horizontally transfer molecules, and hence properties, to neighboring cells. By interacting with proteins that are specifically sorted to EVs, mRNAs as well as ncRNAs can be transferred from cell to cell. In this review, we discuss the mechanisms underlying the sorting to EVs of different classes of molecules, as well as the role of extracellular RNAs and the associated proteins in altering gene expression in the recipient cells. Importantly, if, on the one hand, RBPs play a critical role in transferring RNAs through EVs, RNA itself could, on the other hand, function as a carrier to transfer proteins (i.e., chromatin modifiers, and transcription factors) that, once transferred, can alter the cell’s epigenome. PMID:28937658

Absorption spectrometric study of charge transfer complex formation between 4-acetamidophenol (paracetamol) and a series of quinones including Vitamin K 3

NASA Astrophysics Data System (ADS)

Saha, Avijit; Mukherjee, Asok K.

2004-07-01

The formation of charge transfer (CT) complexes of 4-acetamidophenol (commonly called 'paracetamol') and a series of quinones (including Vitamin K 3) has been studied spectrophotometrically in ethanol medium. The vertical ionisation potential of paracetamol and the degrees of charge transfer of the complexes in their ground state has been estimated from the trends in the charge transfer bands. The oscillator and transition dipole strengths of the complexes have been determined from the CT absorption spectra at 298 K. The complexes have been found by Job's method of continuous variation to have the uncommon 2:1 (paracetamol:quinone) stoichiometry in each case. The enthalpies and entropies of formation of the complexes have been obtained by determining their formation constants at five different temperatures.

After the crash: research-based theater for knowledge transfer.

PubMed

Colantonio, Angela; Kontos, Pia C; Gilbert, Julie E; Rossiter, Kate; Gray, Julia; Keightley, Michelle L

2008-01-01

The aim of this project was to develop and evaluate a research-based dramatic production for the purpose of transferring knowledge about traumatic brain injury (TBI) to health care professionals, managers, and decision makers. Using results drawn from six focus group discussions with key stakeholders (consumers, informal caregivers, and health care practitioners experienced in the field of TBI) and relevant scientific literature, a 50-minute play was produced for the purpose of conveying the experiences of TBI survivors, informal care providers, and health practitioners and best practice for TBI care. A self-administered postperformance survey was distributed to audience members at the end of four performances in Ontario, Canada, to evaluate the play's efficacy. Two hundred ninety-one questionnaires were completed. The questionnaire had five questions scored on a 5-item Likert scale with space for open-ended comments. Consistently high mean scores from the questionnaires indicate that theater is a highly efficacious and engaging method of knowledge transfer, particularly for complex material that deals with human emotion and interpersonal relationships. Responses supported the effectiveness of drama as a knowledge translation strategy and identified its potential to impact practice positively.

Interface between path and orbital angular momentum entanglement for high-dimensional photonic quantum information.

PubMed

Fickler, Robert; Lapkiewicz, Radek; Huber, Marcus; Lavery, Martin P J; Padgett, Miles J; Zeilinger, Anton

2014-07-30

Photonics has become a mature field of quantum information science, where integrated optical circuits offer a way to scale the complexity of the set-up as well as the dimensionality of the quantum state. On photonic chips, paths are the natural way to encode information. To distribute those high-dimensional quantum states over large distances, transverse spatial modes, like orbital angular momentum possessing Laguerre Gauss modes, are favourable as flying information carriers. Here we demonstrate a quantum interface between these two vibrant photonic fields. We create three-dimensional path entanglement between two photons in a nonlinear crystal and use a mode sorter as the quantum interface to transfer the entanglement to the orbital angular momentum degree of freedom. Thus our results show a flexible way to create high-dimensional spatial mode entanglement. Moreover, they pave the way to implement broad complex quantum networks where high-dimensionally entangled states could be distributed over distant photonic chips.

Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinone.

PubMed

Tsuzuki, Seiji; Uchimaru, Tadafumi; Ono, Taizo

2017-08-30

The origin of the attraction in charge-transfer complexes (a p-hydroquinone-p-benzoquinone complex and benzene complexes with benzoquinone, tetracyanoethylene and Br 2 ) was analyzed using distributed multipole analysis and symmetry-adapted perturbation theory. Both methods show that the dispersion interactions are the primary source of the attraction in these charge-transfer complexes followed by the electrostatic interactions. The natures of the intermolecular interactions in these complexes are close to the π/π interactions of neutral aromatic molecules. The electrostatic interactions play important roles in determining the magnitude of the attraction. The contribution of charge-transfer interactions to the attraction is not large compared with the dispersion interactions in these complexes.

Quantum coherence spectroscopy reveals complex dynamics in bacterial light-harvesting complex 2 (LH2).

PubMed

Harel, Elad; Engel, Gregory S

2012-01-17

Light-harvesting antenna complexes transfer energy from sunlight to photosynthetic reaction centers where charge separation drives cellular metabolism. The process through which pigments transfer excitation energy involves a complex choreography of coherent and incoherent processes mediated by the surrounding protein and solvent environment. The recent discovery of coherent dynamics in photosynthetic light-harvesting antennae has motivated many theoretical models exploring effects of interference in energy transfer phenomena. In this work, we provide experimental evidence of long-lived quantum coherence between the spectrally separated B800 and B850 rings of the light-harvesting complex 2 (LH2) of purple bacteria. Spectrally resolved maps of the detuning, dephasing, and the amplitude of electronic coupling between excitons reveal that different relaxation pathways act in concert for optimal transfer efficiency. Furthermore, maps of the phase of the signal suggest that quantum mechanical interference between different energy transfer pathways may be important even at ambient temperature. Such interference at a product state has already been shown to enhance the quantum efficiency of transfer in theoretical models of closed loop systems such as LH2.

Quantum coherence spectroscopy reveals complex dynamics in bacterial light-harvesting complex 2 (LH2)

PubMed Central

Harel, Elad; Engel, Gregory S.

2012-01-01

Light-harvesting antenna complexes transfer energy from sunlight to photosynthetic reaction centers where charge separation drives cellular metabolism. The process through which pigments transfer excitation energy involves a complex choreography of coherent and incoherent processes mediated by the surrounding protein and solvent environment. The recent discovery of coherent dynamics in photosynthetic light-harvesting antennae has motivated many theoretical models exploring effects of interference in energy transfer phenomena. In this work, we provide experimental evidence of long-lived quantum coherence between the spectrally separated B800 and B850 rings of the light-harvesting complex 2 (LH2) of purple bacteria. Spectrally resolved maps of the detuning, dephasing, and the amplitude of electronic coupling between excitons reveal that different relaxation pathways act in concert for optimal transfer efficiency. Furthermore, maps of the phase of the signal suggest that quantum mechanical interference between different energy transfer pathways may be important even at ambient temperature. Such interference at a product state has already been shown to enhance the quantum efficiency of transfer in theoretical models of closed loop systems such as LH2. PMID:22215585

Stabilization of non-productive conformations underpins rapid electron transfer to electron-transferring flavoprotein.

PubMed

Toogood, Helen S; van Thiel, Adam; Scrutton, Nigel S; Leys, David

2005-08-26

Crystal structures of protein complexes with electron-transferring flavoprotein (ETF) have revealed a dual protein-protein interface with one region serving as anchor while the ETF FAD domain samples available space within the complex. We show that mutation of the conserved Glu-165beta in human ETF leads to drastically modulated rates of interprotein electron transfer with both medium chain acyl-CoA dehydrogenase and dimethylglycine dehydrogenase. The crystal structure of free E165betaA ETF is essentially identical to that of wild-type ETF, but the crystal structure of the E165betaA ETF.medium chain acyl-CoA dehydrogenase complex reveals clear electron density for the FAD domain in a position optimal for fast interprotein electron transfer. Based on our observations, we present a dynamic multistate model for conformational sampling that for the wild-type ETF. medium chain acyl-CoA dehydrogenase complex involves random motion between three distinct positions for the ETF FAD domain. ETF Glu-165beta plays a key role in stabilizing positions incompatible with fast interprotein electron transfer, thus ensuring high rates of complex dissociation.

Principles of Protein Recognition and Properties of Protein-protein Interfaces

NASA Astrophysics Data System (ADS)

Keskin, Ozlem; Gursoy, Attila; Nussinov, Ruth

In this chapter we address two aspects - the static physical interactions which allow the information transfer for the function to be performed; and the dynamic, i.e. how the information is transmitted between the binding sites in the single protein molecule and in the network. We describe the single protein molecules and their complexes; and the analogy between protein folding and protein binding. Eventually, to fully understand the interactome and how it performs the essential cellular functions, we have to put all together - and hierarchically progress through the system.

Discharge summary for medically complex infants transitioning to primary care.

PubMed

Peacock, Jennifer J

2014-01-01

Improvements in the care of the premature infant and advancements in technology are increasing life expectancy of infants with medical conditions once considered lethal; these infants are at risk of becoming a medically complex infant. Complex infants have a significant existing problem list, are on several medications, and receive medical care by several specialists. Deficits in communication and information transfer at the time of discharge remain problematic for this population. A questionnaire was developed for primary care providers (PCPs) to explore the effectiveness of the current discharge summary because it is related to effective communication when assuming the care of a new patient with medical complexity. PCPs assuming the care of these infants agree that an evidence-based tool, in the form of a specialized summary for this population, would be of value.

Coordinating complex problem-solving among distributed intelligent agents

NASA Technical Reports Server (NTRS)

Adler, Richard M.

1992-01-01

A process-oriented control model is described for distributed problem solving. The model coordinates the transfer and manipulation of information across independent networked applications, both intelligent and conventional. The model was implemented using SOCIAL, a set of object-oriented tools for distributing computing. Complex sequences of distributed tasks are specified in terms of high level scripts. Scripts are executed by SOCIAL objects called Manager Agents, which realize an intelligent coordination model that routes individual tasks to suitable server applications across the network. These tools are illustrated in a prototype distributed system for decision support of ground operations for NASA's Space Shuttle fleet.

KSC-2012-5554

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, space shuttle Atlantis’ payload bay doors are closed for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

KSC-2012-5613

NASA Image and Video Library

2012-09-28

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, United Space Alliance technicians close space shuttle Atlantis’ midbody door for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Dimitri Gerondidakis

KSC-2012-5547

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, work will begin soon to close space shuttle Atlantis’ payload bay doors for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole

NASA Astrophysics Data System (ADS)

Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-05-01

Natural atomic charge analysis and molecular electrostatic potential (MEP) surface analysis of hydrogen bonded charge transfer (HBCT) and proton transfer (PT) complex of 3,5-dinitrobenzoic acid (DNBA) and 1,2-dimethylimidazole (DMI) have been investigated by theoretical modelling using widely employed DFT/B3LYP/6-311G(d,p) level of theory. Along with this analysis, Hirshfeld surface study of the intermolecular interactions and associated 2D finger plot for reported PT complex between DNBA and DMI have been explored.

Improving the quality of transition and transfer of care in young adults with congenital heart disease.

PubMed

Everitt, Ian K; Gerardin, Jennifer F; Rodriguez, Fred H; Book, Wendy M

2017-05-01

The transition and transfer from pediatric to adult care is becoming increasingly important as improvements in the diagnosis and management of congenital heart disease allow patients to live longer. Transition is a complex and continuous process that requires careful planning. Inadequate transition has adverse effects on patients, their families and healthcare delivery systems. Currently, significant gaps exist in patient care as adolescents transfer to adult care and there are little data to drive the informed management of transition and transfer of care in adolescent congenital heart disease patients. Appropriate congenital heart disease care has been shown to decrease mortality in the adult population. This paper reviews the transition and transfer of care processes and outlines current congenital heart disease specific guidelines in the United States and compares these recommendations to Canadian and European guidelines. It then reviews perceived and real barriers to successful transition and identifies predictors of success during transfer to adult congenital heart disease care. Lastly, it explores how disease-specific markers of outcomes and quality indicators are being utilized to guide transition and transfer of care in other chronic childhood illnesses, and identifies existing knowledge gaps and structural impediments to improving the management of transition and transfer among congenital heart disease patients. © 2017 Wiley Periodicals, Inc.

Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

NASA Astrophysics Data System (ADS)

Shukla, Madhulata; Srivastava, Nitin; Saha, Satyen

2012-08-01

The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that Cdbnd O bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV-visible spectrum of PA-CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π-π* transition in the chloranil is also observed.

Deciphering the Dynamic Interaction Profile of an Intrinsically Disordered Protein by NMR Exchange Spectroscopy.

PubMed

Delaforge, Elise; Kragelj, Jaka; Tengo, Laura; Palencia, Andrés; Milles, Sigrid; Bouvignies, Guillaume; Salvi, Nicola; Blackledge, Martin; Jensen, Malene Ringkjøbing

2018-01-24

Intrinsically disordered proteins (IDPs) display a large number of interaction modes including folding-upon-binding, binding without major structural transitions, or binding through highly dynamic, so-called fuzzy, complexes. The vast majority of experimental information about IDP binding modes have been inferred from crystal structures of proteins in complex with short peptides of IDPs. However, crystal structures provide a mainly static view of the complexes and do not give information about the conformational dynamics experienced by the IDP in the bound state. Knowledge of the dynamics of IDP complexes is of fundamental importance to understand how IDPs engage in highly specific interactions without concomitantly high binding affinity. Here, we combine rotating-frame R 1ρ , Carr-Purcell-Meiboom Gill relaxation dispersion as well as chemical exchange saturation transfer to decipher the dynamic interaction profile of an IDP in complex with its partner. We apply the approach to the dynamic signaling complex formed between the mitogen-activated protein kinase (MAPK) p38α and the intrinsically disordered regulatory domain of the MAPK kinase MKK4. Our study demonstrates that MKK4 employs a subtle combination of interaction modes in order to bind to p38α, leading to a complex displaying significantly different dynamics across the bound regions.

Robust Radar Emitter Recognition Based on the Three-Dimensional Distribution Feature and Transfer Learning

PubMed Central

Yang, Zhutian; Qiu, Wei; Sun, Hongjian; Nallanathan, Arumugam

2016-01-01

Due to the increasing complexity of electromagnetic signals, there exists a significant challenge for radar emitter signal recognition. To address this challenge, multi-component radar emitter recognition under a complicated noise environment is studied in this paper. A novel radar emitter recognition approach based on the three-dimensional distribution feature and transfer learning is proposed. The cubic feature for the time-frequency-energy distribution is proposed to describe the intra-pulse modulation information of radar emitters. Furthermore, the feature is reconstructed by using transfer learning in order to obtain the robust feature against signal noise rate (SNR) variation. Last, but not the least, the relevance vector machine is used to classify radar emitter signals. Simulations demonstrate that the approach proposed in this paper has better performances in accuracy and robustness than existing approaches. PMID:26927111

Robust Radar Emitter Recognition Based on the Three-Dimensional Distribution Feature and Transfer Learning.

PubMed

Yang, Zhutian; Qiu, Wei; Sun, Hongjian; Nallanathan, Arumugam

2016-02-25

Due to the increasing complexity of electromagnetic signals, there exists a significant challenge for radar emitter signal recognition. To address this challenge, multi-component radar emitter recognition under a complicated noise environment is studied in this paper. A novel radar emitter recognition approach based on the three-dimensional distribution feature and transfer learning is proposed. The cubic feature for the time-frequency-energy distribution is proposed to describe the intra-pulse modulation information of radar emitters. Furthermore, the feature is reconstructed by using transfer learning in order to obtain the robust feature against signal noise rate (SNR) variation. Last, but not the least, the relevance vector machine is used to classify radar emitter signals. Simulations demonstrate that the approach proposed in this paper has better performances in accuracy and robustness than existing approaches.

Insiders Views of the Valley of Death Behavioral and Institutional Perspectives

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

Wolfe, Amy K; Bjornstad, David J; Shumpert, Barry L

Valley of death describes the metaphorical depths to which promising science and technology too often plunge, never to emerge and reach their full potential. Behavioral and institutional perspectives help in understanding the implications of choices that inadvertently lead into rather than over the valley of death. A workshop conducted among a diverse set of scientists, managers, and technology transfer staff at a U.S. national laboratory is a point of departure for discussing behavioral and institutional elements that promote or impede the pathway from research toward use, and for suggesting actionable measures that can facilitate the flow of information and productsmore » from research toward use. In the complex systems that comprise research institutions, where competing pressures can create barriers to information or technology transfer, one recommendation is to re-frame the process as a more active ushering toward use.« less

Static aeroelastic analysis of wings using Euler/Navier-Stokes equations coupled with improved wing-box finite element structures

NASA Technical Reports Server (NTRS)

Guruswamy, Guru P.; MacMurdy, Dale E.; Kapania, Rakesh K.

1994-01-01

Strong interactions between flow about an aircraft wing and the wing structure can result in aeroelastic phenomena which significantly impact aircraft performance. Time-accurate methods for solving the unsteady Navier-Stokes equations have matured to the point where reliable results can be obtained with reasonable computational costs for complex non-linear flows with shock waves, vortices and separations. The ability to combine such a flow solver with a general finite element structural model is key to an aeroelastic analysis in these flows. Earlier work involved time-accurate integration of modal structural models based on plate elements. A finite element model was developed to handle three-dimensional wing boxes, and incorporated into the flow solver without the need for modal analysis. Static condensation is performed on the structural model to reduce the structural degrees of freedom for the aeroelastic analysis. Direct incorporation of the finite element wing-box structural model with the flow solver requires finding adequate methods for transferring aerodynamic pressures to the structural grid and returning deflections to the aerodynamic grid. Several schemes were explored for handling the grid-to-grid transfer of information. The complex, built-up nature of the wing-box complicated this transfer. Aeroelastic calculations for a sample wing in transonic flow comparing various simple transfer schemes are presented and discussed.

Strategies to enhance the excitation energy-transfer efficiency in a light-harvesting system using the intra-molecular charge transfer character of carotenoids

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

Yukihira, Nao; Sugai, Yuko; Fujiwara, Masazumi

Fucoxanthin is a carotenoid that is mainly found in light-harvesting complexes from brown algae and diatoms. Due to the presence of a carbonyl group attached to polyene chains in polar environments, excitation produces an excited intra-molecular charge transfer. This intra-molecular charge transfer state plays a key role in the highly efficient (~95%) energy-transfer from fucoxanthin to chlorophyllain the light-harvesting complexes from brown algae. In purple bacterial light-harvesting systems the efficiency of excitation energy-transfer from carotenoids to bacteriochlorophylls depends on the extent of conjugation of the carotenoids. In this study we were successful, for the first time, in incorporating fucoxanthin intomore » a light-harvesting complex 1 from the purple photosynthetic bacterium,Rhodospirillum rubrumG9+ (a carotenoidless strain). Femtosecond pump-probe spectroscopy was applied to this reconstituted light-harvesting complex in order to determine the efficiency of excitation energy-transfer from fucoxanthin to bacteriochlorophyllawhen they are bound to the light-harvesting 1 apo-proteins.« less

Screening protein – Single stranded RNA complexes by NMR spectroscopy for structure determination☆

PubMed Central

Foot, Jaelle N.; Feracci, Mikael; Dominguez, Cyril

2014-01-01

In the past few years, RNA molecules have been revealed to be at the center of numerous biological processes. Long considered as passive molecules transferring genetic information from DNA to proteins, it is now well established that RNA molecules play important regulatory roles. Associated with that, the number of identified RNA binding proteins (RBPs) has increased considerably and mutations in RNA molecules or RBP have been shown to cause various diseases, such as cancers. It is therefore crucial to understand at the molecular level how these proteins specifically recognise their RNA targets in order to design new generation drug therapies targeting protein–RNA complexes. Nuclear magnetic resonance (NMR) is a particularly well-suited technique to study such protein–RNA complexes at the atomic level and can provide valuable information for new drug discovery programs. In this article, we describe the NMR strategy that we and other laboratories use for screening optimal conditions necessary for structural studies of protein-single stranded RNA complexes, using two proteins, Sam68 and T-STAR, as examples. PMID:24096002

High Pressure Optical Studies of the Thallous Halides and of Charge-Transfer Complexes

NASA Astrophysics Data System (ADS)

Jurgensen, Charles Willard

High pressure was used to study the insulator -to-metal transition in sulfur and the thallous halides and to study the intermolecular interactions in charge -transfer complexes. The approach to the band overlap insulator -to-metal transition was studied in three thallous halides and sulfur by optical absorption measurements of the band gap as a function of pressure. The band gap of sulfur continuously decreases with pressure up to the insulator -to-metal transition which occurs between 450 and 485 kbars. The results on the thallous halides indicate that the indirect gap decreases more rapidly than the direct gap; the closing of the indirect gap is responsible for the observed insulator -to-metal transitions. High pressure electronic and vibrational spectroscopic measurements on the solid-state complexes of HMB-TCNE were used to study the intermolecular interactions of charge -transfer complexes. The vibrational frequency shifts indicate that the degree of charge transfer increases with pressure which is independently confirmed by an increase in the molar absorptivity of the electronic charge-transfer peak. Induction and dispersion forces contribute towards a red shift of the charge-transfer peak; however, charge-transfer resonance contributes toward a blue shift and this effect is dominant for the HMB-TCNE complexes. High pressure electronic spectra were used to study the effect of intermolecular interactions on the electronic states of TCNQ and its complexes. The red shifts with pressure of the electronic spectra of TCNQ and (TCNQ)(' -) in polymer media and of crystalline TCNQ can be understood in terms of Van der Waals interactions. None of the calculations which considered intradimer distance obtained the proper behavior for either the charge-transfer of the locally excited states of the complexes. The qualitative behavior of both states can be interpreted as the effect of increased mixing of the locally excited and charge transfer states.

Dynamic Stiffness Transfer Function of an Electromechanical Actuator Using System Identification

NASA Astrophysics Data System (ADS)

Kim, Sang Hwa; Tahk, Min-Jea

2018-04-01

In the aeroelastic analysis of flight vehicles with electromechanical actuators (EMAs), an accurate prediction of flutter requires dynamic stiffness characteristics of the EMA. The dynamic stiffness transfer function of the EMA with brushless direct current (BLDC) motor can be obtained by conducting complicated mathematical calculations of control algorithms and mechanical/electrical nonlinearities using linearization techniques. Thus, system identification approaches using experimental data, as an alternative, have considerable advantages. However, the test setup for system identification is expensive and complex, and experimental procedures for data collection are time-consuming tasks. To obtain the dynamic stiffness transfer function, this paper proposes a linear system identification method that uses information obtained from a reliable dynamic stiffness model with a control algorithm and nonlinearities. The results of this study show that the system identification procedure is compact, and the transfer function is able to describe the dynamic stiffness characteristics of the EMA. In addition, to verify the validity of the system identification method, the simulation results of the dynamic stiffness transfer function and the dynamic stiffness model were compared with the experimental data for various external loads.

Placental transfer of antidepressant medications: implications for postnatal adaptation syndrome.

PubMed

Ewing, Grace; Tatarchuk, Yekaterina; Appleby, Dina; Schwartz, Nadav; Kim, Deborah

2015-04-01

Seven to thirteen percent of women are either prescribed or taking (depending on the study) an antidepressant during pregnancy. Because antidepressants freely cross into the intrauterine environment, we aim to summarize the current findings on placental transfer of antidepressants. Although generally low risk, antidepressants have been associated with postnatal adaptation syndrome (PNAS). Specifically, we explore whether the antidepressants most closely associated with PNAS (paroxetine, fluoxetine, venlafaxine) cross the placenta to a greater extent than other antidepressants. We review research on antidepressants in the context of placental anatomy, placental transport mechanisms, placental metabolism, pharmacokinetics, as well as non-placental maternal and fetal factors. This provides insight into the complexity involved in understanding how placental transfer of antidepressants may relate to adverse perinatal outcomes. Ultimately, from this data there is no pattern in which PNAS is related to placental transfer of antidepressant medications. In general, there is large interindividual variability for each type of antidepressant. To make the most clinically informed decisions about the use of antidepressants in pregnancy, studies that link maternal, placental and fetal genetic polymorphisms, placental transfer rates and infant outcomes are needed.

Unraveling the evolutionary history of the phosphoryl-transfer chain of the phosphoenolpyruvate:phosphotransferase system through phylogenetic analyses and genome context

PubMed Central

2008-01-01

Background The phosphoenolpyruvate phosphotransferase system (PTS) plays a major role in sugar transport and in the regulation of essential physiological processes in many bacteria. The PTS couples solute transport to its phosphorylation at the expense of phosphoenolpyruvate (PEP) and it consists of general cytoplasmic phosphoryl transfer proteins and specific enzyme II complexes which catalyze the uptake and phosphorylation of solutes. Previous studies have suggested that the evolution of the constituents of the enzyme II complexes has been driven largely by horizontal gene transfer whereas vertical inheritance has been prevalent in the general phosphoryl transfer proteins in some bacterial groups. The aim of this work is to test this hypothesis by studying the evolution of the phosphoryl transfer proteins of the PTS. Results We have analyzed the evolutionary history of the PTS phosphoryl transfer chain (PTS-ptc) components in 222 complete genomes by combining phylogenetic methods and analysis of genomic context. Phylogenetic analyses alone were not conclusive for the deepest nodes but when complemented with analyses of genomic context and functional information, the main evolutionary trends of this system could be depicted. Conclusion The PTS-ptc evolved in bacteria after the divergence of early lineages such as Aquificales, Thermotogales and Thermus/Deinococcus. The subsequent evolutionary history of the PTS-ptc varied in different bacterial lineages: vertical inheritance and lineage-specific gene losses mainly explain the current situation in Actinobacteria and Firmicutes whereas horizontal gene transfer (HGT) also played a major role in Proteobacteria. Most remarkably, we have identified a HGT event from Firmicutes or Fusobacteria to the last common ancestor of the Enterobacteriaceae, Pasteurellaceae, Shewanellaceae and Vibrionaceae. This transfer led to extensive changes in the metabolic and regulatory networks of these bacteria including the development of a novel carbon catabolite repression system. Hence, this example illustrates that HGT can drive major physiological modifications in bacteria. PMID:18485189

A Model of Free Tissue Transfer: The Rat Epigastric Free Flap

PubMed Central

Casal, Diogo; Pais, Diogo; Iria, Inês; Mota-Silva, Eduarda; Almeida, Maria-Angélica; Alves, Sara; Pen, Cláudia; Farinho, Ana; Mascarenhas-Lemos, Luís; Ferreira-Silva, José; Ferraz-Oliveira, Mário; Vassilenko, Valentina; Videira, Paula A.; Gory O'Neill, João

2017-01-01

Free tissue transfer has been increasingly used in clinical practice since the 1970s, allowing reconstruction of complex and otherwise untreatable defects resulting from tumor extirpation, trauma, infections, malformations or burns. Free flaps are particularly useful for reconstructing highly complex anatomical regions, like those of the head and neck, the hand, the foot and the perineum. Moreover, basic and translational research in the area of free tissue transfer is of great clinical potential. Notwithstanding, surgical trainees and researchers are frequently deterred from using microsurgical models of tissue transfer, due to lack of information regarding the technical aspects involved in the operative procedures. The aim of this paper is to present the steps required to transfer a fasciocutaneous epigastric free flap to the neck in the rat. This flap is based on the superficial epigastric artery and vein, which originates from and drain into the femoral artery and vein, respectively. On average the caliber of the superficial epigastric vein is 0.6 to 0.8 mm, contrasting with the 0.3 to 0.5 mm of the superficial epigastric artery. Histologically, the flap is a composite block of tissues, containing skin (epidermis and dermis), a layer of fat tissue (panniculus adiposus), a layer of striated muscle (panniculus carnosus), and a layer of loose areolar tissue. Succinctly, the epigastric flap is raised on its pedicle vessels that are then anastomosed to the external jugular vein and to the carotid artery on the ventral surface of the rat's neck. According to our experience, this model guarantees the complete survival of approximately 70 to 80% of epigastric flaps transferred to the neck region. The flap can be evaluated whenever needed by visual inspection. Hence, the authors believe this is a good experimental model for microsurgical research and training. PMID:28117814

An inventory-theory-based interval-parameter two-stage stochastic programming model for water resources management

NASA Astrophysics Data System (ADS)

Suo, M. Q.; Li, Y. P.; Huang, G. H.

2011-09-01

In this study, an inventory-theory-based interval-parameter two-stage stochastic programming (IB-ITSP) model is proposed through integrating inventory theory into an interval-parameter two-stage stochastic optimization framework. This method can not only address system uncertainties with complex presentation but also reflect transferring batch (the transferring quantity at once) and period (the corresponding cycle time) in decision making problems. A case of water allocation problems in water resources management planning is studied to demonstrate the applicability of this method. Under different flow levels, different transferring measures are generated by this method when the promised water cannot be met. Moreover, interval solutions associated with different transferring costs also have been provided. They can be used for generating decision alternatives and thus help water resources managers to identify desired policies. Compared with the ITSP method, the IB-ITSP model can provide a positive measure for solving water shortage problems and afford useful information for decision makers under uncertainty.

Preparation and spectroscopic studies on charge-transfer complexes of 2,2'-bipyridine with picric and chloranilic acids

NASA Astrophysics Data System (ADS)

Teleb, Said M.; Gaballa, Akmal S.

2005-11-01

Charge-transfer (CT) complexes formed on the reaction of 2,2'-bipyridine with some acceptors such as picric acid (HPA) and chloranilic acid (H 2CA) have been studied in CHCl 3 and MeOH at room temperature. Based on elemental analysis and IR spectra of the solid CT complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge-transfer complexes [(bpyH)(PA)] and [(bpyH 2)(CA)], respectively. The infrared and 1H NMR spectroscopic data indicate a charge-transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding. The formation constants ( KC) for the complexes were shown to be dependent on the structure of the electron acceptors used.

Preparation and spectroscopic studies on charge-transfer complexes of 2,2'-bipyridine with picric and chloranilic acids.

PubMed

Teleb, Said M; Gaballa, Akmal S

2005-11-01

Charge-transfer (CT) complexes formed on the reaction of 2,2'-bipyridine with some acceptors such as picric acid (HPA) and chloranilic acid (H(2)CA) have been studied in CHCl(3) and MeOH at room temperature. Based on elemental analysis and IR spectra of the solid CT complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge-transfer complexes [(bpyH)(PA)] and [(bpyH(2))(CA)], respectively. The infrared and (1)H NMR spectroscopic data indicate a charge-transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding. The formation constants (K(C)) for the complexes were shown to be dependent on the structure of the electron acceptors used.

Optimal decoding and information transmission in Hodgkin-Huxley neurons under metabolic cost constraints.

PubMed

Kostal, Lubomir; Kobayashi, Ryota

2015-10-01

Information theory quantifies the ultimate limits on reliable information transfer by means of the channel capacity. However, the channel capacity is known to be an asymptotic quantity, assuming unlimited metabolic cost and computational power. We investigate a single-compartment Hodgkin-Huxley type neuronal model under the spike-rate coding scheme and address how the metabolic cost and the decoding complexity affects the optimal information transmission. We find that the sub-threshold stimulation regime, although attaining the smallest capacity, allows for the most efficient balance between the information transmission and the metabolic cost. Furthermore, we determine post-synaptic firing rate histograms that are optimal from the information-theoretic point of view, which enables the comparison of our results with experimental data. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Selective automation and skill transfer in medical robotics: a demonstration on surgical knot-tying.

PubMed

Knoll, Alois; Mayer, Hermann; Staub, Christoph; Bauernschmitt, Robert

2012-12-01

Transferring non-trivial human manipulation skills to robot systems is a challenging task. There have been a number of attempts to design research systems for skill transfer, but the level of the complexity of the actual skills transferable to the robot was rather limited, and delicate operations requiring a high dexterity and long action sequences with many sub-operations were impossible to transfer. A novel approach to human-machine skill transfer for multi-arm robot systems is presented. The methodology capitalizes on the metaphor of 'scaffolded learning', which has gained widespread acceptance in psychology. The main idea is to formalize the superior knowledge of a teacher in a certain way to generate support for a trainee. In our case, the scaffolding is constituted by abstract patterns, which facilitate the structuring and segmentation of information during 'learning by demonstration'. The actual skill generalization is then based on simulating fluid dynamics. The approach has been successfully evaluated in the medical domain for the delicate task of automated knot-tying for suturing with standard surgical instruments and a realistic minimally invasive robotic surgery system. Copyright © 2012 John Wiley & Sons, Ltd.

Patient Handoffs: Is Cross Cover or Night Shift Better?

PubMed

Higgins, Alanna; Brannen, Melissa L; Heiman, Heather L; Adler, Mark D

2017-06-01

Studies show singular handoffs between health care providers to be risky. Few describe sequential handoffs or compare handoffs from different provider types. We investigated the transfer of information across 2 handoffs using a piloted survey instrument. We compared cross-cover (every fourth night call) with dedicated night-shift residents. Surveys assessing provider knowledge of hospitalized patients were administered to pediatric residents. Primary teams were surveyed about their handoff upon completion of daytime coverage of a patient. Night-shift or cross-covering residents were surveyed about their handoff of the same patient upon completion of overnight coverage. Pediatric hospitalists rated the consistency of information between the surveys. Absolute difference was calculated between the 2 providers' rating of a patient's (a) complexity and (b) illness severity. Scores were compared across provider type. Fifty-nine complete handoff pairs were obtained. Fourteen and 45 handoff surveys were completed by a cross-covering and a night-shift provider, respectively. There was no significant difference in information consistency between primary and night-shift (median, 4.0; interquartile range [IQR], 3-4) versus primary and cross-covering providers (median, 4.0; IQR, 3-4). There was no significant difference in median patient complexity ratings (night shift, 3.0; IQR, 1-5, versus cross cover, 3.5; IQR, 1-5) or illness severity ratings (night shift, 2.0; IQR, 1-4, versus cross-cover, 3.0; IQR, 1-6) when comparing provider types giving a handoff. We did not find a difference in physicians' transfer of information during 2 handoffs among providers taking traditional call or on night shift. Development of tools to measure handoff consistency is needed.

Dynamics of energy transfer from lycopene to bacteriochlorophyll in genetically-modified LH2 complexes of Rhodobacter sphaeroides.

PubMed

Hörvin Billsten, H; Herek, J L; Garcia-Asua, G; Hashøj, L; Polívka, T; Hunter, C N; Sundström, V

2002-03-26

LH2 complexes from Rb. sphaeroides were modified genetically so that lycopene, with 11 saturated double bonds, replaced the native carotenoids which contain 10 saturated double bonds. Tuning the S1 level of the carotenoid in LH2 in this way affected the dynamics of energy transfer within LH2, which were investigated using both steady-state and time-resolved techniques. The S1 energy of lycopene in n-hexane was determined to be approximately 12 500 +/- 150 cm(-1), by direct measurement of the S1-S2 transient absorption spectrum using a femtosecond IR-probing technique, thus placing an upper limit on the S1 energy of lycopene in the LH2 complex. Fluorescence emission and excitation spectra demonstrated that energy can be transferred from lycopene to the bacteriochlorophyll molecules within this LH2 complex. The energy-transfer dynamics within the mutant complex were compared to wild-type LH2 from Rb. sphaeroides containing the carotenoid spheroidene and from Rs. molischianum, in which lycopene is the native carotenoid. The results show that the overall efficiency for Crt --> B850 energy transfer is approximately 80% in lyco-LH2 and approximately 95% in WT-LH2 of Rb. sphaeroides. The difference in overall Crt --> BChl transfer efficiency of lyco-LH2 and WT-LH2 mainly relates to the low efficiency of the Crt S(1) --> BChl pathway for complexes containing lycopene, which was 20% in lyco-LH2. These results show that in an LH2 complex where the Crt S1 energy is sufficiently high to provide efficient spectral overlap with both B800 and B850 Q(y) states, energy transfer via the Crt S1 state occurs to both pigments. However, the introduction of lycopene into the Rb. sphaeroides LH2 complex lowers the S1 level of the carotenoid sufficiently to prevent efficient transfer of energy to the B800 Q(y) state, leaving only the Crt S1 --> B850 channel, strongly suggesting that Crt S1 --> BChl energy transfer is controlled by the relative Crt S1 and BChl Q(y) energies.

Plant Phenotyping through the Eyes of Complex Systems: Theoretical Considerations

NASA Astrophysics Data System (ADS)

Kim, J.

2017-12-01

Plant phenotyping is an emerging transdisciplinary research which necessitates not only the communication and collaboration of scientists from different disciplines but also the paradigm shift to a holistic approach. Complex system is defined as a system having a large number of interacting parts (or particles, agents), whose interactions give rise to non-trivial properties like self-organization and emergence. Plant ecosystems are complex systems which are continually morphing dynamical systems, i.e. self-organizing hierarchical open systems. Such systems are composed of many subunits/subsystems with nonlinear interactions and feedback. The throughput such as the flow of energy, matter and information is the key control parameter in complex systems. Information theoretic approaches can be used to understand and identify such interactions, structures and dynamics through reductions in uncertainty (i.e. entropy). The theoretical considerations based on network and thermodynamic thinking and exemplary analyses (e.g. dynamic process network, spectral entropy) of the throughput time series will be presented. These can be used as a framework to develop more discipline-specific fundamental approaches to provide tools for the transferability of traits between measurement scales in plant phenotyping. Acknowledgment: This work was funded by the Weather Information Service Engine Program of the Korea Meteorological Administration under Grant KMIPA-2012-0001.

A scalable plant-resolving radiative transfer model based on optimized GPU ray tracing

USDA-ARS?s Scientific Manuscript database

A new model for radiative transfer in participating media and its application to complex plant canopies is presented. The goal was to be able to efficiently solve complex canopy-scale radiative transfer problems while also representing sub-plant heterogeneity. In the model, individual leaf surfaces ...

Twins and transsexualism: an update and a preview; research reviews: conjoined twins, angiographic lesions, single versus double embryo transfer; headlines: school placement legislation, Junior Taekwondo Olympics, prosthetic ears, murder victim.

PubMed

Segal, Nancy L

2007-12-01

In recent years, there has been growing appreciation for the complexity of gender identity. Focusing on monozygotic (MZ) twins discordant for transsexualism can offer clues to events that may trigger this behavioral difference, offering new information about critical underlying factors. An update of twin research in this area is provided, together with a preview of a compelling new film, 'Red Without Blue.' Next, twin study findings on the topics of conjoined twinning, angiographic lesions and embryo transfer are provided. This is followed by a survey of newsworthy twins and twin-related events.

Quantitative Connection Between Ensemble Thermodynamics and Single-Molecule Kinetics: A Case Study Using Cryo-EM and smFRET Investigations of the Ribosome

PubMed Central

Frank, Joachim; Gonzalez, Ruben L.

2015-01-01

At equilibrium, thermodynamic and kinetic information can be extracted from biomolecular energy landscapes by many techniques. However, while static, ensemble techniques yield thermodynamic data, often only dynamic, single-molecule techniques can yield the kinetic data that describes transition-state energy barriers. Here we present a generalized framework based upon dwell-time distributions that can be used to connect such static, ensemble techniques with dynamic, single-molecule techniques, and thus characterize energy landscapes to greater resolutions. We demonstrate the utility of this framework by applying it to cryogenic electron microscopy and single-molecule fluorescence resonance energy transfer studies of the bacterial ribosomal pretranslocation complex. Among other benefits, application of this framework to these data explains why two transient, intermediate conformations of the pretranslocation complex, which are observed in a cryogenic electron microscopy study, may not be observed in several single-molecule fluorescence resonance energy transfer studies. PMID:25785884

Simulation and testing of pyramid and barrel vault skylights

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

McGowan, A.G.; Desjarlais, A.O.; Wright, J.L.

1998-10-01

The thermal performance of fenestration in commercial buildings can have a significant effect on building loads--yet there is little information on the performance of these products. With this in mind, ASHRAE TC 4.5, Fenestration, commissioned a research project involving test and simulation of commercial fenestration systems. The objectives of ASHRAE Research Project 877 were: to evaluate the thermal performance (U-factors) of commonly used commercial glazed roof and wall assemblies; to obtain a better fundamental understanding of the heat transfer processes that occur in these specialty fenestration products; to develop correlations for natural-convection heat transfer in complex glazing cavities; to developmore » a methodology for evaluating complex fenestration products, suitable for inclusion in ASHRAE Standard 142P (ASHRAE 1996); and to generate U-factors for common commercial fenestration products, suitable for inclusion in the ASHRAE Handbook--Fundamentals. This paper describes testing and simulation of pyramid and barrel vault skylight specimens and provides guidelines for modeling these systems based on the validated results.« less

Origin of the Two Bands in the B800 Ring and Their Involvement in the Energy Transfer Network of Allochromatium vinosum.

PubMed

Schröter, Marco; Alcocer, Marcelo J P; Cogdell, Richard J; Kühn, Oliver; Zigmantas, Donatas

2018-03-15

Bacterial photosynthesis features robust and adaptable energy-harvesting processes in which light-harvesting proteins play a crucial role. The peripheral light-harvesting complex of the purple bacterium Allochromatium vinosum is particularly distinct, featuring a double peak structure in its B800 absorption band. Two hypotheses-not necessarily mutually exclusive-concerning the origin of this splitting have been proposed; either two distinct B800 bacteriochlorophyll site energies are involved, or an excitonic dimerization of bacteriochlorophylls within the B800 ring takes place. Through the use of two-dimensional electronic spectroscopy, we present unambiguous evidence that excitonic interaction shapes the split band. We further identify and characterize all of the energy transfer pathways within this complex by using a global kinetic fitting procedure. Our approach demonstrates how the combination of two-dimensional spectral resolution and self-consistent fitting allows for extraction of information on light-harvesting processes, which would otherwise be inaccessible due to signal congestion.

Quantitative Connection between Ensemble Thermodynamics and Single-Molecule Kinetics: A Case Study Using Cryogenic Electron Microscopy and Single-Molecule Fluorescence Resonance Energy Transfer Investigations of the Ribosome.

PubMed

Thompson, Colin D Kinz; Sharma, Ajeet K; Frank, Joachim; Gonzalez, Ruben L; Chowdhury, Debashish

2015-08-27

At equilibrium, thermodynamic and kinetic information can be extracted from biomolecular energy landscapes by many techniques. However, while static, ensemble techniques yield thermodynamic data, often only dynamic, single-molecule techniques can yield the kinetic data that describe transition-state energy barriers. Here we present a generalized framework based upon dwell-time distributions that can be used to connect such static, ensemble techniques with dynamic, single-molecule techniques, and thus characterize energy landscapes to greater resolutions. We demonstrate the utility of this framework by applying it to cryogenic electron microscopy (cryo-EM) and single-molecule fluorescence resonance energy transfer (smFRET) studies of the bacterial ribosomal pre-translocation complex. Among other benefits, application of this framework to these data explains why two transient, intermediate conformations of the pre-translocation complex, which are observed in a cryo-EM study, may not be observed in several smFRET studies.

Multiscale Granger causality

NASA Astrophysics Data System (ADS)

Faes, Luca; Nollo, Giandomenico; Stramaglia, Sebastiano; Marinazzo, Daniele

2017-10-01

In the study of complex physical and biological systems represented by multivariate stochastic processes, an issue of great relevance is the description of the system dynamics spanning multiple temporal scales. While methods to assess the dynamic complexity of individual processes at different time scales are well established, multiscale analysis of directed interactions has never been formalized theoretically, and empirical evaluations are complicated by practical issues such as filtering and downsampling. Here we extend the very popular measure of Granger causality (GC), a prominent tool for assessing directed lagged interactions between joint processes, to quantify information transfer across multiple time scales. We show that the multiscale processing of a vector autoregressive (AR) process introduces a moving average (MA) component, and describe how to represent the resulting ARMA process using state space (SS) models and to combine the SS model parameters for computing exact GC values at arbitrarily large time scales. We exploit the theoretical formulation to identify peculiar features of multiscale GC in basic AR processes, and demonstrate with numerical simulations the much larger estimation accuracy of the SS approach compared to pure AR modeling of filtered and downsampled data. The improved computational reliability is exploited to disclose meaningful multiscale patterns of information transfer between global temperature and carbon dioxide concentration time series, both in paleoclimate and in recent years.

In Situ Investigation of Electrochemically Mediated Surface-Initiated Atom Transfer Radical Polymerization by Electrochemical Surface Plasmon Resonance.

PubMed

Chen, Daqun; Hu, Weihua

2017-04-18

Electrochemically mediated atom transfer radical polymerization (eATRP) initiates/controls the controlled/living ATRP chain propagation process by electrochemically generating (regenerating) the activator (lower-oxidation-state metal complex) from deactivator (higher-oxidation-state metal complex). Despite successful demonstrations in both of the homogeneous polymerization and heterogeneous systems (namely, surface-initiated ATRP, SI-ATRP), the eATRP process itself has never been in situ investigated, and important information regarding this process remains unrevealed. In this work, we report the first investigation of the electrochemically mediated SI-ATRP (eSI-ATRP) by rationally combining the electrochemical technique with real-time surface plasmon resonance (SPR). In the experiment, the potential of a SPR gold chip modified by the self-assembled monolayer of the ATRP initiator was controlled to electrochemically reduce the deactivator to activator to initiate the SI-ATRP, and the whole process was simultaneously monitored by SPR with a high time resolution of 0.1 s. It is found that it is feasible to electrochemically trigger/control the SI-ATRP and the polymerization rate is correlated to the potential applied to the gold chip. This work reveals important kinetic information for eSI-ATRP and offers a powerful platform for in situ investigation of such complicated processes.

Ab initio study of charge transfer between lithium and aromatic hydrocarbons. Can the results be directly transferred to the lithium-graphene interaction?

PubMed

Sadlej-Sosnowska, N

2014-08-28

We have used electronic density calculations to study neutral complexes of Li with aromatic hydrocarbons. The charge transferred between a Li atom and benzene, coronene, circumcoronene, and circumcircumcoronene has been studied by ab initio methods (at the HF and MP2 level). Toward this aim, the method of integrating electron density in two cuboid fragments of space was applied. One of the fragments was constructed so that it enclosed the bulk of the electron density of lithium; the second, the bulk of the electron density of hydrocarbon. It was found that for each complex two conformations were identified: the most stable with a greater vertical Li-hydrocarbon distance, on the order of 2.5 Å, and another of higher energy with a corresponding distance less than 2 Å. In all cases the transfer of a fractional number, 0.1-0.3 electrons, between Li and hydrocarbon was found; however, the direction of the transfer was not the same in all complexes investigated. The structures of complexes of the first configuration could be represented as Li(σ-)···AH(σ+), whereas the opposite direction of charge transfer was found for complexes of the second configuration, with higher energy. The directions of the dipole moments in the complexes supported these conclusions because they directly measure the redistribution of electron density in a complex with respect to substrates.

Intermolecular hydrogen bond complexes by in situ charge transfer complexation of o-tolidine with picric and chloranilic acids

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; Saad, Hosam A.; Adam, Abdel Majid A.

2011-08-01

A two new charge transfer complexes formed from the interactions between o-tolidine (o-TOL) and picric (PA) or chloranilic (CA) acids, with the compositions, [(o-TOL)(PA) 2] and [(o-TOL)(CA) 2] have been prepared. The 13C NMR, 1H NMR, 1H-Cosy, and IR show that the charge-transfer chelation occurs via the formation of chain structures O-H⋯N intermolecular hydrogen bond between 2NH 2 groups of o-TOL molecule and OH group in each PA or CA units. Photometric titration measurements concerning the two reactions in methanol were performed and the measurements show that the donor-acceptor molar ratio was found to be 1:2 using the modified Benesi-Hildebrand equation. The spectroscopic data were discussed in terms of formation constant, molar extinction coefficient, oscillator strength, dipole moment, standard free energy, and ionization potential. Thermal behavior of both charge transfer complexes showed that the complexes were more stable than their parents. The thermodynamic parameters were estimated from the differential thermogravimetric curves. The results indicated that the formation of molecular charge transfer complexes is spontaneous and endothermic.

Intermolecular hydrogen bond complexes by in situ charge transfer complexation of o-tolidine with picric and chloranilic acids.

PubMed

Refat, Moamen S; Saad, Hosam A; Adam, Abdel Majid A

2011-08-01

A two new charge transfer complexes formed from the interactions between o-tolidine (o-TOL) and picric (PA) or chloranilic (CA) acids, with the compositions, [(o-TOL)(PA)(2)] and [(o-TOL)(CA)(2)] have been prepared. The (13)C NMR, (1)H NMR, (1)H-Cosy, and IR show that the charge-transfer chelation occurs via the formation of chain structures O-H⋯N intermolecular hydrogen bond between 2NH(2) groups of o-TOL molecule and OH group in each PA or CA units. Photometric titration measurements concerning the two reactions in methanol were performed and the measurements show that the donor-acceptor molar ratio was found to be 1:2 using the modified Benesi-Hildebrand equation. The spectroscopic data were discussed in terms of formation constant, molar extinction coefficient, oscillator strength, dipole moment, standard free energy, and ionization potential. Thermal behavior of both charge transfer complexes showed that the complexes were more stable than their parents. The thermodynamic parameters were estimated from the differential thermogravimetric curves. The results indicated that the formation of molecular charge transfer complexes is spontaneous and endothermic. Copyright © 2011 Elsevier B.V. All rights reserved.

Two-dimensional vibrational-electronic spectroscopy

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

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE)more » to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.« less

Dynamic aspects of antibody:oligosaccharide complexes characterized by molecular dynamics simulations and saturation transfer difference nuclear magnetic resonance.

PubMed

Theillet, François-Xavier; Frank, Martin; Vulliez-Le Normand, Brigitte; Simenel, Catherine; Hoos, Sylviane; Chaffotte, Alain; Bélot, Frédéric; Guerreiro, Catherine; Nato, Farida; Phalipon, Armelle; Mulard, Laurence A; Delepierre, Muriel

2011-12-01

Carbohydrates are likely to maintain significant conformational flexibility in antibody (Ab):carbohydrate complexes. As demonstrated herein for the protective monoclonal Ab (mAb) F22-4 recognizing the Shigella flexneri 2a O-antigen (O-Ag) and numerous synthetic oligosaccharide fragments thereof, the combination of molecular dynamics simulations and nuclear magnetic resonance saturation transfer difference experiments, supported by physicochemical analysis, allows us to determine the binding epitope and its various contributions to affinity without using any modified oligosaccharides. Moreover, the methods used provide insights into ligand flexibility in the complex, thus enabling a better understanding of the Ab affinities observed for a representative set of synthetic O-Ag fragments. Additionally, these complementary pieces of information give evidence to the ability of the studied mAb to recognize internal as well as terminal epitopes of its cognate polysaccharide antigen. Hence, we show that an appropriate combination of computational and experimental methods provides a basis to explore carbohydrate functional mimicry and receptor binding. The strategy may facilitate the design of either ligands or carbohydrate recognition domains, according to needed improvements of the natural carbohydrate:receptor properties. © The Author 2011. Published by Oxford University Press. All rights reserved.

Synthesis, crystal structure, antimicrobial activity and DNA-binding of hydrogen-bonded proton-transfer complex of 2,6-diaminopyridine with picric acid.

PubMed

Khan, Ishaat M; Ahmad, Afaq; Ullah, M F

2011-04-04

A proton-transfer (charge transfer) complex formed on the reaction between 2,6-diaminopyridine (donor) and picric acid (acceptor) was synthesized and characterized by FTIR, (1)H NMR, thermal and elemental analysis. The crystal structure determined by single-crystal X-ray diffraction indicates that cation and anion are joined together by strong N(+)-H- -O(-) type hydrogen bonds. The hydrogen-bonded charge transfer (HBCT) complex was screened for its pharmacology such as antimicrobial activity against various fungal and bacterial strains and Calf thymus DNA-binding. The results showed that HBCT complex (100μg/ml) exhibited good antibacterial antifungal activity as that of standard antibiotics Tetracycline and Nystatin. A molecular frame work through H-bonding interactions between neighboring moieties is found to be responsible for high melting point of resulting complex. This has been attributed to the formation of 1:1 HBCT complex. Copyright © 2011 Elsevier B.V. All rights reserved.

Spectrophotometric and spectroscopic studies of charge transfer complex of 1-Naphthylamine as an electron donor with picric acid as an electron acceptor in different polar solvents

NASA Astrophysics Data System (ADS)

Singh, Neeti; Ahmad, Afaq

2010-08-01

The charge transfer complex of 1-Naphthylamine as a donor with π-acceptor picric acid has been studied spectrophotometrically in different solvents at room temperature. The results indicate that the formation of charge transfer complex is high in less polar solvent. The stoichiometry of the complex was found to be 1:1 by straight line method. The data are analysed in terms of formation constant ( KCT), molar extinction coefficient ( ɛCT), standard free energy (Δ G o), oscillator strength ( ƒ), transition dipole moment ( μ EN), resonance energy ( R N) and ionization potential ( I D). It is concluded that the formation constant ( KCT) of the complex is found to be depends upon the nature of both electron acceptor and donor and also on the polarity of solvents. Further the charge transfer molecular complex between picric acid and 1-Naphthylamine is stabilized by hydrogen bonding.

Research on tactical information display technology for interactive virtual cockpit

NASA Astrophysics Data System (ADS)

Sun, Zhongyun; Tian, Tao; Su, Feng

2018-04-01

Based on a fact that traditional tactical information display technology suffers from disadvantages of a large number of data to be transferred and low plotting efficiency in an interactive virtual cockpit, a GID protocol-based simulation has been designed. This method dissolves complex tactical information screens into basic plotting units. The indication of plotting units is controlled via the plotting commands, which solves the incompatibility between the tactical information display in traditional simulation and the desktop-based virtual simulation training system. Having been used in desktop systems for helicopters, fighters, and transporters, this method proves to be scientific and reasonable in design and simple and efficient in usage, which exerts a significant value in establishing aviation equipment technology support training products.

A Biomimetic-Computational Approach to Optimizing the Quantum Efficiency of Photovoltaics

NASA Astrophysics Data System (ADS)

Perez, Lisa M.; Holzenburg, Andreas

The most advanced low-cost organic photovoltaic cells have a quantum efficiency of 10%. This is in stark contrast to plant/bacterial light-harvesting systems which offer quantum efficiencies close to unity. Of particular interest is the highly effective quantum coherence-enabled energy transfer (Fig. 1). Noting that quantum coherence is promoted by charged residues and local dielectrics, classical atomistic simulations and time-dependent density functional theory (DFT) are used to identify charge/dielectric patterns and electronic coupling at exactly defined energy transfer interfaces. The calculations make use of structural information obtained on photosynthetic protein-pigment complexes while still in the native membrane making it possible to establish a link between supramolecular organization and quantum coherence in terms of what length scales enable fast energy transport and prevent quenching. Calculating energy transfer efficiencies between components based on different proximities will permit the search for patterns that enable defining material properties suitable for advanced photovoltaics.

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.

PubMed

Larentzos, James P; Rice, Betsy M

2017-03-09

Transferable ReaxFF-lg models of nitromethane that predict a variety of material properties over a wide range of thermodynamic states are obtained by screening a library of ∼6600 potentials that were previously optimized through the Multiple Objective Evolutionary Strategies (MOES) approach using a training set that included information for other energetic materials composed of carbon, hydrogen, nitrogen, and oxygen. Models that best match experimental nitromethane lattice constants at 4.2 K and 1 atm are evaluated for transferability to high-pressure states at room temperature and are shown to better predict various liquid- and solid-phase structural, thermodynamic, and transport properties as compared to the existing ReaxFF and ReaxFF-lg parametrizations. Although demonstrated for an energetic material, the library of ReaxFF-lg models is supplied to the scientific community to enable new research explorations of complex reactive phenomena in a variety of materials research applications.

The genome projects: implications for dental practice and education.

PubMed

Wright, J T; Hart, T C

2002-05-01

Information from the Human Genome Project (HGP) and the integration of information from related areas of study and technology will dramatically change health care for the craniofacial complex. Approaches to risk assessment and diagnosis, prevention, early intervention, and management of craniofacial conditions are and will continue to evolve through the application of this new knowledge. While this information will advance our health care abilities, it is clear that the dental profession will face challenges regarding the acquisition, application, transfer, and effective and efficient use of this knowledge with regards to dental research, dental education, and clinical practice. Unraveling the human genomic sequence now allows accurate diagnosis of numerous craniofacial conditions. However, the greatest oral disease burden results from dental caries and periodontal disease that are complex disorders having both hereditary and environmental factors determining disease risk, progression, and course. Disease risk assessment, prevention, and therapy, based on knowledge from the HGP, will likely vary markedly for the different complex conditions affecting the head and neck. Integration of Information from the human genome, comparative and microbial genomics, proteomics, bioinformatics, and related technologies will provide the basis for proactive prevention and intervention and novel and more efficient treatment approaches. Oral health care practitioners will increasingly require knowledge of human genetics and the application of new molecular-based diagnostic and therapeutic technologies.

Cyclopentadiene-mediated hydride transfer from rhodium complexes.

PubMed

Pitman, C L; Finster, O N L; Miller, A J M

2016-07-12

Attempts to generate a proposed rhodium hydride catalytic intermediate instead resulted in isolation of (Cp*H)Rh(bpy)Cl (1), a pentamethylcyclopentadiene complex, formed by C-H bond-forming reductive elimination from the fleeting rhodium hydride. The hydride transfer ability of diene 1 was explored through thermochemistry and hydride transfer reactions, including the reduction of NAD(+).

Digital cross-mounting: A new opportunity in prosthetic dentistry.

PubMed

Venezia, Pietro; Torsello, Ferruccio; D'Amato, Salvatore; Cavalcanti, Raffaele

2017-01-01

The prosthodontic management of complex rehabilitations requires several stages of treatment including one or more provisional restorations. The design and adjustments of the provisional are made to achieve an optimal functional and esthetic outcome for the patient. However, the adjustments needed are both time and cost consuming. Therefore, once a satisfactory provisional is made, the information should not be lost during the following stages of treatment. The purpose of this clinical case is to illustrate "digital cross-mounting," a procedure used to precisely transfer information from the provisional to the final fixed rehabilitation in a digital workflow.

Complex data management for landslide monitoring in emergency conditions

NASA Astrophysics Data System (ADS)

Intrieri, Emanuele; Bardi, Federica; Fanti, Riccardo; Gigli, Giovanni; Fidolini, Francesco; Casagli, Nicola; Costanzo, Sandra; Raffo, Antonio; Di Massa, Giuseppe; Versace, Pasquale

2017-04-01

Urbanization, especially in mountain areas, can be considered a major cause for high landslide risk because of the increased exposure of elements at risk. Among the elements at risk, important communication routes such as highways, can be classified as critical infrastructures, since their rupture can cause deaths and chain effects with catastrophic damages on society. The resiliency policy involves prevention activities but also, and more importantly, those activities needed to maintain functionality after disruption and promptly alert incoming catastrophes. To tackle these issues, early warning systems are increasingly employed. However, a gap exists between the ever more technologically advanced instruments and the actual capability of exploiting their full potential. This is due to several factors such as the limited internet connectivity with respect to big data transfers, or the impossibility for operators to check a continuous flow of real time information. A ground-based interferometric synthetic aperture radar was installed along the A16 highway (Campania Region, Southern Italy) to monitor an unstable slope threatening this infrastructure. The installation was in an area where the only internet connection available was 3G, with a limit of 2 gigabyte data transfer per month. On the other hand interferometric data are complex numbers organized in a matrix where each pixel contains both phase and amplitude information of the backscattered signal. The radar employed produced a 1001x1001 complex matrix (corresponding to 7 megabytes) every 5 minutes. Therefore there was the need to reduce the massive data flow produced by the radar. For this reason data were locally and automatically elaborated in order to produce, from a complex matrix, a simple ASCII grid containing only the pixel by pixel displacement value, which is derived from the phase information. Then, since interferometry only measures the displacement component projected along the radar line of sight, data needed to be re-projected. This was performed by dividing the ASCII grid by a correction matrix, where every element of the matrix was the percentage of the actual displacement that was measurable by the radar; such percentage can be obtained with trigonometrical arguments knowing the position of the radar and the direction of movement of the landslides (which, in our case, corresponded with the slope direction) thus enabling the calculation of the radar line of sight. To further reduce the size of the grids, they where cropped in order to contain only those pixel where relevant information could be extracted. The ASCII grids where also averaged to reduce noise, so 8-hours and 24-hours averaged grids were obtained. According to the early warning procedures that were defined, during periods characterized by low or null slope movement, only 8-hours and 24-hours data where transferred, together with the last displacement measurement of a reduced number of control points. The transfer was performed after transforming the grids into strings and by sending them through a middleware to the Data Acquisition and Elaboration Centre, where control points displacement values where compared with warning thresholds and the grids where projected on a GIS environment as 2D displacement maps.

Path induced coherent energy transfer in light-harvesting complexes in purple bacteria

NASA Astrophysics Data System (ADS)

Sun, Kewei; Ye, Jun; Zhao, Yang

2014-09-01

Features of path dependent energy transfer in a dual-ring light-harvesting (LH2) complexes (B850) system have been examined in detail systematically. The Frenkel-Dirac time dependent variational method with the Davydov D1 Ansatz is employed with detailed evolution of polaron dynamics in real space readily obtained. It is found that the phase of the transmission amplitude through the LH2 complexes plays an important role in constructing the coherent excitonic energy transfer. It is also found that the symmetry breaking caused by the dimerization of bacteriochlorophylls and coherence or correlation between two rings will be conducive in enhancing the exciton transfer efficiency.

Group transfer and electron transfer reactions of organometallic complexes

NASA Astrophysics Data System (ADS)

Atwood, Jim D.

During 1994, despite the disruptions, the authors have made progress in several aspects of their research on electron transfer reactions between organometallic complexes. This summary covers three areas that are relatively complete: (1) reactions between metal carbonyl anions and metal carbonyl halides, (2) reactions of hydrido- and alkyl-containing anions (RFe(CO)4(-) and RW(CO)5(-) with metal carbonyl cations; and (3) reactions of a seventeen-electron complex (Cp* Cr(CO)3*) with metal carbonyl derivatives. Two areas of examination that have just begun (possible carbene transfer and the possible role of metal carbonyl anions in carbon-hydrogen bond activation) will also be described.

Energy transfer in purple bacterial photosynthetic units from cells grown in various light intensities.

PubMed

Niedzwiedzki, Dariusz M; Gardiner, Alastair T; Blankenship, Robert E; Cogdell, Richard J

2018-05-03

Three photosynthetic membranes, called intra-cytoplasmic membranes (ICMs), from wild-type and the ∆pucBA abce mutant of the purple phototrophic bacterium Rps. palustris were investigated using optical spectroscopy. The ICMs contain identical light-harvesting complex 1-reaction centers (LH1-RC) but have various spectral forms of light-harvesting complex 2 (LH2). Spectroscopic studies involving steady-state absorption, fluorescence, and femtosecond time-resolved absorption at room temperature and at 77 K focused on inter-protein excitation energy transfer. The studies investigated how energy transfer is affected by altered spectral features of the LH2 complexes as those develop under growth at different light conditions. The study shows that LH1 → LH2 excitation energy transfer is strongly affected if the LH2 complex alters its spectroscopic signature. The LH1 → LH2 excitation energy transfer rate modeled with the Förster mechanism and kinetic simulations of transient absorption of the ICMs demonstrated that the transfer rate will be 2-3 times larger for ICMs accumulating LH2 complexes with the classical B800-850 spectral signature (grown in high light) compared to the ICMs from the same strain grown in low light. For the ICMs from the ∆pucBA abce mutant, in which the B850 band of the LH2 complex is blue-shifted and almost degenerate with the B800 band, the LH1 → LH2 excitation energy transfer was not observed nor predicted by calculations.

KSC-2012-6049

NASA Image and Video Library

2012-11-02

CAPE CANAVERAL, Fla. – At NASA's Kennedy Space Center in Florida, the space shuttle Atlantis pauses during its 10-mile journey to the Kennedy Visitor Complex for a ceremony to commemorate the transfer. Delaware North Companies Parks and Resorts Chief Operating Officer Bill Moore spoke Kennedy employees and guests at the event. As part of transition and retirement of the Space Shuttle Program, Atlantis is to be displayed at Kennedy's Visitor Complex beginning in the summer of 2013. Over the course of its 26-year career, Atlantis traveled 125,935,769 miles during 307 days in space over 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/ Tony Gray

KSC-2012-5555

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, a view of space shuttle Atlantis’ nose cone is shown as the payload bay doors are closed for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

KSC-2012-5557

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, a view of space shuttle Atlantis’ nose cone is shown as the payload bay doors are closed for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

KSC-2012-5549

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, workers watch as the left payload bay door begins to close on space shuttle Atlantis. Both payload bay doors will be closed for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

KSC-2012-5771

NASA Image and Video Library

2012-10-11

CAPE CANAVERAL, Fla. - Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, United Space Alliance technicians Danny Brown, at left, and Dave Chodkowski close space shuttle Atlantis’ crew hatch for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for Nov. 2. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Frankie Martin

KSC-2012-5550

NASA Image and Video Library

2012-09-20

CAPE CANAVERAL, Fla. – Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, space shuttle Atlantis’ left payload bay door has been closed. Both payload bay doors will be closed for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for November. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Jim Grossmann

KSC-2012-5770

NASA Image and Video Library

2012-10-11

CAPE CANAVERAL, Fla. - Inside Orbiter Processing Facility-2 at NASA’s Kennedy Space Center in Florida, United Space Alliance technicians Danny Brown, at left, and Dave Chodkowski prepare to close space shuttle Atlantis’ crew hatch for the final time. The orbiter is undergoing final preparations for its transfer to the Kennedy Space Center Visitor complex targeted for Nov. 2. The work is part of Transition and Retirement of the remaining shuttle. Atlantis is being prepared for public display at the visitor complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition. Photo credit: NASA/Frankie Martin

Preparation, spectroscopic and antibacterial studies on charge-transfer complexes of 2-hydroxypyridine with picric acid and 7,7‧,8,8‧-tetracyano-p-quinodimethane

NASA Astrophysics Data System (ADS)

Gaballa, Akmal S.; Amin, Alaa S.

2015-06-01

The reactions of electron acceptors such as picric acid (HPA) and 7,7‧,8,8‧-tetracyano-p-quinodimethane (TCNQ) with 2-hydroxypyridine (HPyO) have been investigated in EtOH at room temperature. Based on elemental analysis and IR spectra of the solid CT-complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge transfer complexes [(H2PyO)(PA)] and [(PyO)(HTCNQ)], respectively. The infrared and 1H NMR spectroscopic data indicate a charge transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding in [(H2PyO)(PA)] complex. Another charge transfer interaction was observed in [(PyO)(HTCNQ)] complex. The formation constants (KCT) for the CT-complexes are shown to be strongly dependent on the type and structure of the electron acceptors. Factors affecting the CT-processes and the kinetics of thermal decomposition of the complexes have been studied. The CT complexes were screened for their antibacterial activities against selected bacterial strains.

Preparation, spectroscopic and antibacterial studies on charge-transfer complexes of 2-hydroxypyridine with picric acid and 7,7',8,8'-tetracyano-p-quinodimethane.

PubMed

Gaballa, Akmal S; Amin, Alaa S

2015-06-15

The reactions of electron acceptors such as picric acid (HPA) and 7,7',8,8'-tetracyano-p-quinodimethane (TCNQ) with 2-hydroxypyridine (HPyO) have been investigated in EtOH at room temperature. Based on elemental analysis and IR spectra of the solid CT-complexes along with the photometric titration curves for the reactions, the data obtained indicate the formation of 1:1 charge transfer complexes [(H2PyO)(PA)] and [(PyO)(HTCNQ)], respectively. The infrared and (1)H NMR spectroscopic data indicate a charge transfer interaction associated with a proton migration from the acceptor to the donor followed by intramolecular hydrogen bonding in [(H2PyO)(PA)] complex. Another charge transfer interaction was observed in [(PyO)(HTCNQ)] complex. The formation constants (KCT) for the CT-complexes are shown to be strongly dependent on the type and structure of the electron acceptors. Factors affecting the CT-processes and the kinetics of thermal decomposition of the complexes have been studied. The CT complexes were screened for their antibacterial activities against selected bacterial strains. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic, thermal and electrical conductivity studies of three charge transfer complexes formed between 1,3-di[( E)-1-(2-hydroxyphenyl)methylideneamino]-2-propanol Schiff base and different acceptors

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; Ibrahim, Mohamed M.; Moussa, Mohamed A. A.

2012-01-01

Charge-transfer complexes (CTC) resulting from interactions of 1,3-di[( E)-1-(2-hydroxyphenyl) methylideneamino]-2-propanol Schiff base with some acceptors such as iodine (I2), bromine (Br2), and picric acid (PiA) have been isolated in the solid state in a chloroform solvent at room temperature. Based on elemental analysis, UV-Vis, infrared, and 1H NMR spectra, and thermogravimetric analysis (TG/DTG) of the solid CTC, [(Schiff)(I2)] (1), [(Schiff)(Br2)] complexes with a ratio of 1:1 and [(Schiff)(PiA)3] complexes with 1:3 have been prepared. In the picric acid complex, infrared and 1H NMR spectroscopic data indicate that the charge-transfer interaction is associated with a hydrogen bonding, whereas the iodine and bromine complexes were interpreted in terms of the formation of dative ion pairs [Schiff+, I{2/•-}] and [Schiff+, Br{2/•-}], respectively. Kinetic parameters were obtained for each stage of thermal degradation of the CT complexes using Coats-Redfern and Horowitz-Metzger methods. DC electrical properties as a function of temperature of these charge transfer complexes have been studied.

21 CFR 1306.25 - Transfer between pharmacies of prescription information for Schedules III, IV, and V controlled...

Code of Federal Regulations, 2010 CFR

2010-04-01

... between two licensed pharmacists and the transferring pharmacist records the following information: (i... transferred and the name of the pharmacist receiving the prescription information. (iii) Record the date of the transfer and the name of the pharmacist transferring the information. (b) The pharmacist receiving...

Intermanual transfer and bilateral cortical plasticity is maintained in older adults after skilled motor training with simple and complex tasks

PubMed Central

Dickins, Daina S. E.; Sale, Martin V.; Kamke, Marc R.

2015-01-01

Intermanual transfer refers to the phenomenon whereby unilateral motor training induces performance gains in both the trained limb and in the opposite, untrained limb. Evidence indicates that intermanual transfer is attenuated in older adults following training on a simple ballistic movement task, but not after training on a complex task. This study investigated whether differences in plasticity in bilateral motor cortices underlie these differential intermanual transfer effects in older adults. Twenty young (<35 years-old) and older adults (>65 years) trained on a simple (repeated ballistic thumb abduction) and complex (sequential finger-thumb opposition) task in separate sessions. Behavioral performance was used to quantify intermanual transfer between the dominant (trained) and non-dominant (untrained) hands. The amplitude of motor-evoked potentials induced by single pulse transcranial magnetic stimulation was used to investigate excitability changes in bilateral motor cortices. Contrary to predictions, both age groups exhibited performance improvements in both hands after unilateral skilled motor training with simple and complex tasks. These performance gains were accompanied by bilateral increases in cortical excitability in both groups for the simple but not the complex task. The findings suggest that advancing age does not necessarily influence the capacity for intermanual transfer after training with the dominant hand. PMID:25999856

Optimisation of stability and charge transferability of ferrocene-encapsulated carbon nanotubes

NASA Astrophysics Data System (ADS)

Prajongtat, Pongthep; Sriyab, Suwannee; Zentgraf, Thomas; Hannongbua, Supa

2018-01-01

Ferrocene-encapsulated carbon nanotubes (Fc@CNTs) became promising nanocomposite materials for a wide range of applications due to their superior catalytic, mechanical and electronic properties. To open up new windows of applications, the highly stable and charge transferable encapsulation complexes are required. In this work, we designed the new encapsulation complexes formed from ferrocene derivatives (FcR, where R = -CHO, -CH2OH, -CON3 and -PCl2) and single-walled carbon nanotubes (SWCNTs). The influence of diameter and chirality of the nanotubes on the stability, charge transferability and electronic properties of such complexes has been investigated using density functional theory. The calculations suggest that the encapsulation stability and charge transferability of the encapsulation complexes depend on the size and chirality of the nanotubes. FcR@SWCNTs are more stable than Fc@SWCNTs at the optimum tube diameter. The greatest charge transfer was observed for FcCH2OH@SWCNTs and Fc@SWCNTs since the Fe d levels of FcCH2OH and Fc are nearly equal and close to the Fermi energy level of the nanotubes. The obtained results pave the way to the design of new encapsulated ferrocene derivatives which can give rise to higher stability and charge transferability of the encapsulation complexes.

Synthesis, characterization, crystal structure and solution studies of a novel proton transfer (charge transfer) complex of 2,2‧-dipyridylamine with 2,6-pyridine dicarboxylic acid

NASA Astrophysics Data System (ADS)

Ghasemi, Khaled; Rezvani, Ali Reza; Shokrollahi, Ardeshir; Zarghampour, Fereshteh; Moghimi, Abolghasem; García-Granda, Santiago; Mendoza-Meroño, Rafael

2015-06-01

Reaction between 2,2‧-dipyridylamine (DPA) and 2,6-pyridine dicarboxylic acid (dipicolinic acid, dipicH2), in water results in the formation of a proton transfer or charge transfer (CT) complex, (DPAH)+(dipicH)-·H2O, 1. The characterization was performed using 1H NMR and FTIR spectroscopy, elemental analysis and X-ray crystallography. The crystal system is triclinic with space group P1. The structural investigations exhibit that the hydrogen bonds and π-π stacking interactions stabilize the crystal structure of proton transfer complex. The protonation constants of 2,6-pyridine dicarboxylic acid, 2,2‧-dipyridylamine and the equilibrium constants for dipic-DPA (1:1) proton transfer system were calculated by potentiometric pH titration method using Hyperquad2008 program. The stoichiometries of the proton transfer species in solution was in agreement with the solid state result.

Ultrafast Primary Reactions in the Photosystems of Oxygen-Evolving Organisms

NASA Astrophysics Data System (ADS)

Holzwarth, A. R.

In oxygen-evolving photosynthetic organisms (plants, green algae, cyanobacteria), the primary steps of photosynthesis occur in two membrane-bound protein supercomplexes, Photosystem I (PS I) and Photosystem II (PS II), located in the thylakoid membrane (c.f. Fig. 7.1) along with two other important protein complexes, the cytochrome b6/f complex and the ATP-synthase [1]. Each of the photosystems consists of a reaction center (RC) where the photoinduced early electron transfer processes occur, of a so-called core antenna consisting of chlorophyll (Chl) protein complexes responsible for light absorption and ultrafast energy transfer to the RC pigments, and additional peripheral antenna complexes of various kinds that increase the absorption cross-section. The peripheral complexes are Chl a/b-protein complexes in higher plants and green algae (LHC I or LHC II for PS I or PS II, respectively) and so-called phycobilisomes in cyanobacteria and red algae [2-4]. The structures and light-harvesting functions of these antenna systems have been extensively reviewed [2, 5-9]. Recently, X-ray structures of both PS I and PS II antenna/RC complexes have been determined, some to atomic resolution. Although many details of the pigment content and organization of the RCs and antenna systems of PS I and PS II have been known before, the high resolution structures of the integral complexes allow us for the first time to try to understand structure/function relationships in detail. This article covers our present understanding of the ultrafast energy transfer and early electron transfer processes occurring in the photosystems of oxygen-evolving organisms. The main emphasis will be on the electron transfer processes. However, in both photosystems the kinetics of the energy transfer processes in the core antennae is intimately interwoven with the kinetics of the electron transfer steps. Since both types of processes occur on a similar time scale, their kinetics cannot be considered separately in any experiment and consequently they have to be discussed together.

Charge transfer complex of some nervous and brain drugs - Part 1: Synthesis, spectroscopic, analytical and biological studies on the reaction between haloperidol antipsychotic drugs with π-acceptors

NASA Astrophysics Data System (ADS)

El-Habeeb, Abeer A.; Al-Saif, Foziah A.; Refat, Moamen S.

2013-02-01

Donor-acceptor interactions between the electron donor haloperidol (HPL) and π-acceptors like 7,7,8,8-tetracyanoquinodimethane (TCNQ) and picric acid (PA) have been studied spectrophotometrically in CH3OH solvent. The donor-acceptor (charge transfer complexes) were discussed in terms of formation constant (KCT), molar extinction coefficient (ɛCT), standard free energy (ΔGo), oscillator strength (ƒ), transition dipole moment (μ), resonance energy (RN) and ionization potential (ID). The stoichiometry of these complexes was found to be 1:1 M ratio and having the formulas [(HPL)(TCNQ)] and [(HPL)(PA)], respectively. The charge transfer interaction was successfully applied to determine of HPL drug using mentioned common π-acceptors also, the results obtained herein are satisfactory for estimation of HPL compound in the pharmaceutical form. The formed solid charge-transfer complexes were also isolated and characterized using elemental analysis, conductivity, (infrared, Raman, and 1H NMR) spectra and X-ray powder diffraction (XRD). The experimental data of elemental analyses are in agreement with calculated data. The infrared spectra of both HPL complexes are confirming the participation of sbnd OH of 4-hydroxy-1-piperidyl moiety in the donor-acceptor chelation. The morphological surface of the resulted charge transfer complexes were investigated using scanning electron microscopy (SEM). The thermogravimetric analysis (TG/DTG) and differential scanning calorimetry (DSC) techniques were performed to give knowledge about the thermal stability behavior of the synthesized charge transfer complexes. Thermodynamic parameters were computed from the thermal decomposition data. These complexes were also tested for their antimicrobial activity against six different microorganisms, and the results were compared with the parent drug.

Cytochrome bc1 complexes of microorganisms.

PubMed Central

Trumpower, B L

1990-01-01

The cytochrome bc1 complex is the most widely occurring electron transfer complex capable of energy transduction. Cytochrome bc1 complexes are found in the plasma membranes of phylogenetically diverse photosynthetic and respiring bacteria, and in the inner mitochondrial membrane of all eucaryotic cells. In all of these species the bc1 complex transfers electrons from a low-potential quinol to a higher-potential c-type cytochrome and links this electron transfer to proton translocation. Most bacteria also possess alternative pathways of quinol oxidation capable of circumventing the bc1 complex, but these pathways generally lack the energy-transducing, protontranslocating activity of the bc1 complex. All cytochrome bc1 complexes contain three electron transfer proteins which contain four redox prosthetic groups. These are cytochrome b, which contains two b heme groups that differ in their optical and thermodynamic properties; cytochrome c1, which contains a covalently bound c-type heme; and a 2Fe-2S iron-sulfur protein. The mechanism which links proton translocation to electron transfer through these proteins is the proton motive Q cycle, and this mechanism appears to be universal to all bc1 complexes. Experimentation is currently focused on understanding selected structure-function relationships prerequisite for these redox proteins to participate in the Q-cycle mechanism. The cytochrome bc1 complexes of mitochondria differ from those of bacteria, in that the former contain six to eight supernumerary polypeptides, in addition to the three redox proteins common to bacteria and mitochondria. These extra polypeptides are encoded in the nucleus and do not contain redox prosthetic groups. The functions of the supernumerary polypeptides of the mitochondrial bc1 complexes are generally not known and are being actively explored by genetically manipulating these proteins in Saccharomyces cerevisiae. Images PMID:2163487

Integration of energy and electron transfer processes in the photosynthetic membrane of Rhodobacter sphaeroides

DOE PAGES

Cartron, Michaël L.; Olsen, John D.; Sener, Melih; ...

2014-02-13

Photosynthesis converts absorbed solar energy to a protonmotive force, which drives ATP synthesis. The membrane network of chlorophyll–protein complexes responsible for light absorption, photochemistry and quinol (QH 2) production has been mapped in the purple phototrophic bacterium Rhodobacter (Rba.) sphaeroides using atomic force microscopy (AFM), but the membrane location of the cytochrome bc 1 (cytbc 1) complexes that oxidise QH 2 to quinone (Q) to generate a protonmotive force is unknown. We labelled cytbc 1 complexes with gold nanobeads, each attached by a Histidine 10 (His 10)-tag to the C-terminus of cytc1. Electron microscopy (EM) of negatively stained chromatophore vesiclesmore » showed that the majority of the cytbc 1 complexes occur as dimers in the membrane. The cytbc 1 complexes appeared to be adjacent to reaction centre light-harvesting 1-PufX (RC-LH1-PufX) complexes, consistent with AFM topographs of a gold-labelled membrane. His-tagged cytbc1 complexes were retrieved from chromatophores partially solubilised by detergent; RC-LH1-PufX complexes tended to co-purify with cytbc 1, whereas LH2 complexes became detached, consistent with clusters of cytbc1 complexes close to RC-LH1-PufX arrays, but not with a fixed, stoichiometric cytbc 1-RC-LH1- PufX supercomplex. This information was combined with a quantitative mass spectrometry (MS) analysis of the RC, cytbc 1, ATP synthase, cytaa 3 and cytcbb 3 membrane protein complexes, to construct an atomic-level model of a chromatophore vesicle comprising 67 LH2 complexes, 11 LH1-RC-PufX dimers & 2 RC-LH1-PufX monomers, 4 cytbc 1 dimers and 2 ATP synthases. In conclusion, simulation of the interconnected energy, electron and proton transfer processes showed a halfmaximal ATP turnover rate for a light intensity equivalent to only 1% of bright sunlight. Thus, the photosystem architecture of the chromatophore is optimised for growth at low light intensities.« less

Facilities Condition and Hazards Assessment for Materials and Fuel Complex Facilities MFC-799, 799A, and 770C

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

Gary Mecham; Don Konoyer

2009-11-01

The Materials & Fuel Complex (MFC) facilities 799 Sodium Processing Facility (a single building consisting of two areas: the Sodium Process Area (SPA) and the Carbonate Process Area (CPA), 799A Caustic Storage Area, and 770C Nuclear Calibration Laboratory have been declared excess to future Department of Energy mission requirements. Transfer of these facilities from Nuclear Energy to Environmental Management, and an associated schedule for doing so, have been agreed upon by the two offices. The prerequisites for this transfer to occur are the removal of nonexcess materials and chemical inventory, deinventory of the calibration source in MFC-770C, and the reroutingmore » and/or isolation of utility and service systems. This report provides a description of the current physical condition and any hazards (material, chemical, nuclear or occupational) that may be associated with past operations of these facilities. This information will document conditions at time of transfer of the facilities from Nuclear Energy to Environmental Management and serve as the basis for disposition planning. The process used in obtaining this information included document searches, interviews and facility walk-downs. A copy of the facility walk-down checklist is included in this report as Appendix A. MFC-799/799A/770C are all structurally sound and associated hazardous or potentially hazardous conditions are well defined and well understood. All installed equipment items (tanks, filters, etc.) used to process hazardous materials remain in place and appear to have maintained their integrity. There is no evidence of leakage and all openings are properly sealed or closed off and connections are sound. The pits appear clean with no evidence of cracking or deterioration that could lead to migration of contamination. Based upon the available information/documentation reviewed and the overall conditions observed during the facilities walk-down, it is concluded that these facilities may be disposed of at minimal risk to human health, safety or the environment.« less

Breakdown of local information processing may underlie isoflurane anesthesia effects.

PubMed

Wollstadt, Patricia; Sellers, Kristin K; Rudelt, Lucas; Priesemann, Viola; Hutt, Axel; Fröhlich, Flavio; Wibral, Michael

2017-06-01

The disruption of coupling between brain areas has been suggested as the mechanism underlying loss of consciousness in anesthesia. This hypothesis has been tested previously by measuring the information transfer between brain areas, and by taking reduced information transfer as a proxy for decoupling. Yet, information transfer is a function of the amount of information available in the information source-such that transfer decreases even for unchanged coupling when less source information is available. Therefore, we reconsidered past interpretations of reduced information transfer as a sign of decoupling, and asked whether impaired local information processing leads to a loss of information transfer. An important prediction of this alternative hypothesis is that changes in locally available information (signal entropy) should be at least as pronounced as changes in information transfer. We tested this prediction by recording local field potentials in two ferrets after administration of isoflurane in concentrations of 0.0%, 0.5%, and 1.0%. We found strong decreases in the source entropy under isoflurane in area V1 and the prefrontal cortex (PFC)-as predicted by our alternative hypothesis. The decrease in source entropy was stronger in PFC compared to V1. Information transfer between V1 and PFC was reduced bidirectionally, but with a stronger decrease from PFC to V1. This links the stronger decrease in information transfer to the stronger decrease in source entropy-suggesting reduced source entropy reduces information transfer. This conclusion fits the observation that the synaptic targets of isoflurane are located in local cortical circuits rather than on the synapses formed by interareal axonal projections. Thus, changes in information transfer under isoflurane seem to be a consequence of changes in local processing more than of decoupling between brain areas. We suggest that source entropy changes must be considered whenever interpreting changes in information transfer as decoupling.

Breakdown of local information processing may underlie isoflurane anesthesia effects

PubMed Central

Sellers, Kristin K.; Priesemann, Viola; Hutt, Axel

2017-01-01

The disruption of coupling between brain areas has been suggested as the mechanism underlying loss of consciousness in anesthesia. This hypothesis has been tested previously by measuring the information transfer between brain areas, and by taking reduced information transfer as a proxy for decoupling. Yet, information transfer is a function of the amount of information available in the information source—such that transfer decreases even for unchanged coupling when less source information is available. Therefore, we reconsidered past interpretations of reduced information transfer as a sign of decoupling, and asked whether impaired local information processing leads to a loss of information transfer. An important prediction of this alternative hypothesis is that changes in locally available information (signal entropy) should be at least as pronounced as changes in information transfer. We tested this prediction by recording local field potentials in two ferrets after administration of isoflurane in concentrations of 0.0%, 0.5%, and 1.0%. We found strong decreases in the source entropy under isoflurane in area V1 and the prefrontal cortex (PFC)—as predicted by our alternative hypothesis. The decrease in source entropy was stronger in PFC compared to V1. Information transfer between V1 and PFC was reduced bidirectionally, but with a stronger decrease from PFC to V1. This links the stronger decrease in information transfer to the stronger decrease in source entropy—suggesting reduced source entropy reduces information transfer. This conclusion fits the observation that the synaptic targets of isoflurane are located in local cortical circuits rather than on the synapses formed by interareal axonal projections. Thus, changes in information transfer under isoflurane seem to be a consequence of changes in local processing more than of decoupling between brain areas. We suggest that source entropy changes must be considered whenever interpreting changes in information transfer as decoupling. PMID:28570661

Cross-Modality Information Transfer: A Hypothesis about the Relationship among Prehistoric Cave Paintings, Symbolic Thinking, and the Emergence of Language.

PubMed

Miyagawa, Shigeru; Lesure, Cora; Nóbrega, Vitor A

2018-01-01

Early modern humans developed mental capabilities that were immeasurably greater than those of non-human primates. We see this in the rapid innovation in tool making, the development of complex language, and the creation of sophisticated art forms, none of which we find in our closest relatives. While we can readily observe the results of this high-order cognitive capacity, it is difficult to see how it could have developed. We take up the topic of cave art and archeoacoustics, particularly the discovery that cave art is often closely connected to the acoustic properties of the cave chambers in which it is found. Apparently, early modern humans were able to detect the way sound reverberated in these chambers, and they painted artwork on surfaces that were acoustic "hot spots," i.e., suitable for generating echoes. We argue that cave art is a form of cross-modality information transfer, in which acoustic signals are transformed into symbolic visual representations. This form of information transfer across modalities is an instance of how the symbolic mind of early modern humans was taking shape into concrete, externalized language. We also suggest that the earliest rock art found in Africa may constitute one of the first fossilized proxies for the expression of full-fledged human linguistic behavior.

Cross-Modality Information Transfer: A Hypothesis about the Relationship among Prehistoric Cave Paintings, Symbolic Thinking, and the Emergence of Language

PubMed Central

Miyagawa, Shigeru; Lesure, Cora; Nóbrega, Vitor A.

2018-01-01

Early modern humans developed mental capabilities that were immeasurably greater than those of non-human primates. We see this in the rapid innovation in tool making, the development of complex language, and the creation of sophisticated art forms, none of which we find in our closest relatives. While we can readily observe the results of this high-order cognitive capacity, it is difficult to see how it could have developed. We take up the topic of cave art and archeoacoustics, particularly the discovery that cave art is often closely connected to the acoustic properties of the cave chambers in which it is found. Apparently, early modern humans were able to detect the way sound reverberated in these chambers, and they painted artwork on surfaces that were acoustic “hot spots,” i.e., suitable for generating echoes. We argue that cave art is a form of cross-modality information transfer, in which acoustic signals are transformed into symbolic visual representations. This form of information transfer across modalities is an instance of how the symbolic mind of early modern humans was taking shape into concrete, externalized language. We also suggest that the earliest rock art found in Africa may constitute one of the first fossilized proxies for the expression of full-fledged human linguistic behavior. PMID:29515474

Managing to Payroll: An Evaluation of Local Activity Data Management

DTIC Science & Technology

1989-06-01

of the long, complex formulation process from line manager input to receipt of payroll authority - serves only as a starting...information from T/ A and labor cards may be input into a locally managed data base before these cards are returned to the FIPC at the end of a pay period...support future labor mix and utilization decisions. Data from the detailed reports is manually transferred to the fourth PC. Another operator using

Environmental Assessment Addressing Gate Complex Construction at Scott Air Force Base, Illinois

DTIC Science & Technology

2014-04-01

2014 221,760 No change I3. Construct Aircraft Deicing Pad, which would include an underground storage tank, a drainage system , and permanent lighting...Defense Information System Agency DNL day-night average A-weighted sound level DOD Department of Defense DOPAA Description of the Proposed Action...MWDs); a truck-inspection search office; a cargo-transfer facility; a mobile vehicle and cargo inspection system ; an over watch building; and a

Information flow and causality as rigorous notions ab initio

NASA Astrophysics Data System (ADS)

Liang, X. San

2016-11-01

Information flow or information transfer the widely applicable general physics notion can be rigorously derived from first principles, rather than axiomatically proposed as an ansatz. Its logical association with causality is firmly rooted in the dynamical system that lies beneath. The principle of nil causality that reads, an event is not causal to another if the evolution of the latter is independent of the former, which transfer entropy analysis and Granger causality test fail to verify in many situations, turns out to be a proven theorem here. Established in this study are the information flows among the components of time-discrete mappings and time-continuous dynamical systems, both deterministic and stochastic. They have been obtained explicitly in closed form, and put to applications with the benchmark systems such as the Kaplan-Yorke map, Rössler system, baker transformation, Hénon map, and stochastic potential flow. Besides unraveling the causal relations as expected from the respective systems, some of the applications show that the information flow structure underlying a complex trajectory pattern could be tractable. For linear systems, the resulting remarkably concise formula asserts analytically that causation implies correlation, while correlation does not imply causation, providing a mathematical basis for the long-standing philosophical debate over causation versus correlation.

Master surgeons' operative teaching philosophies: a qualitative analysis of parallels to learning theory.

PubMed

Pernar, Luise I M; Ashley, Stanley W; Smink, Douglas S; Zinner, Michael J; Peyre, Sarah E

2012-01-01

Practicing within the Halstedian model of surgical education, academic surgeons serve dual roles as physicians to their patients and educators of their trainees. Despite this significant responsibility, few surgeons receive formal training in educational theory to inform their practice. The goal of this work was to gain an understanding of how master surgeons approach teaching uncommon and highly complex operations and to determine the educational constructs that frame their teaching philosophies and approaches. Individuals included in the study were queried using electronically distributed open-ended, structured surveys. Responses to the surveys were analyzed and grouped using grounded theory and were examined for parallels to concepts of learning theory. Academic teaching hospital. Twenty-two individuals identified as master surgeons. Twenty-one (95.5%) individuals responded to the survey. Two primary thematic clusters were identified: global approach to teaching (90.5% of respondents) and approach to intraoperative teaching (76.2%). Many of the emergent themes paralleled principles of transfer learning theory outlined in the psychology and education literature. Key elements included: conferring graduated responsibility (57.1%), encouraging development of a mental set (47.6%), fostering or expecting deliberate practice (42.9%), deconstructing complex tasks (38.1%), vertical transfer of information (33.3%), and identifying general principles to structure knowledge (9.5%). Master surgeons employ many of the principles of learning theory when teaching uncommon and highly complex operations. The findings may hold significant implications for faculty development in surgical education. Copyright © 2012 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

Dynamics driving function: new insights from electron transferring flavoproteins and partner complexes.

PubMed

Toogood, Helen S; Leys, David; Scrutton, Nigel S

2007-11-01

Electron transferring flavoproteins (ETFs) are soluble heterodimeric FAD-containing proteins that function primarily as soluble electron carriers between various flavoprotein dehydrogenases. ETF is positioned at a key metabolic branch point, responsible for transferring electrons from up to 10 primary dehydrogenases to the membrane-bound respiratory chain. Clinical mutations of ETF result in the often fatal disease glutaric aciduria type II. Structural and biophysical studies of ETF in complex with partner proteins have shown that ETF partitions the functions of partner binding and electron transfer between (a) a 'recognition loop', which acts as a static anchor at the ETF-partner interface, and (b) a highly mobile redox-active FAD domain. Together, this enables the FAD domain of ETF to sample a range of conformations, some compatible with fast interprotein electron transfer. This 'conformational sampling' enables ETF to recognize structurally distinct partners, whilst also maintaining a degree of specificity. Complex formation triggers mobility of the FAD domain, an 'induced disorder' mechanism contrasting with the more generally accepted models of protein-protein interaction by induced fit mechanisms. We discuss the implications of the highly dynamic nature of ETFs in biological interprotein electron transfer. ETF complexes point to mechanisms of electron transfer in which 'dynamics drive function', a feature that is probably widespread in biology given the modular assembly and flexible nature of biological electron transfer systems.

The Electronic Structure of Mn in Oxides, Coordination Complexes, and the Oxygen-Evolving Complex of Photosystem II Studied by Resonant Inelastic X-ray Scattering

PubMed Central

Yano, Junko; Visser, Hendrik; Robblee, John H.; Gu, Weiwei; de Groot, Frank M. F.; Christou, George; Pecoraro, Vincent L.

2014-01-01

Resonant inelastic X-ray scattering (RIXS) was used to collect Mn K pre-edge spectra and to study the electronic structure in oxides, molecular coordination complexes, as well as the S1 and S2 states of the oxygen-evolving complex (OEC) of photosystem II (PS II). The RIXS data yield two-dimensional plots that can be interpreted along the incident (absorption) energy or the energy transfer axis. The second energy dimension separates the pre-edge (predominantly 1s to 3d transitions) from the main K-edge, and a detailed analysis is thus possible. The 1s2p RIXS final-state electron configuration along the energy transfer axis is identical to conventional L-edge absorption spectroscopy, and the RIXS spectra are therefore sensitive to the Mn spin state. This new technique thus yields information on the electronic structure that is not accessible in conventional K-edge absorption spectroscopy. The line splittings can be understood within a ligand field multiplet model, i.e., (3d,3d) and (2p,3d) two-electron interactions are crucial to describe the spectral shapes in all systems. We propose to explain the shift of the K pre-edge absorption energy upon Mn oxidation in terms of the effective number of 3d electrons (fractional 3d orbital population). The spectral changes in the Mn 1s2p3/2 RIXS spectra between the PS II S1 and S2 states are small compared to that of the oxides and two of the coordination complexes (MnIII(acac)3 and MnIV(sal)2(bipy)). We conclude that the electron in the step from S1 to S2 is transferred from a strongly delocalized orbital. PMID:15303869

Charge transfer complex between 2,3-diaminopyridine with chloranilic acid. Synthesis, characterization and DFT, TD-DFT computational studies

NASA Astrophysics Data System (ADS)

Al-Ahmary, Khairia M.; Habeeb, Moustafa M.; Al-Obidan, Areej H.

2018-05-01

New charge transfer complex (CTC) between the electron donor 2,3-diaminopyridine (DAP) with the electron acceptor chloranilic (CLA) acid has been synthesized and characterized experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of elemental analysis, UV-vis, IR and 1H NMR studies to characterize the complex. Electronic spectra have been carried out in different hydrogen bonded solvents, methanol (MeOH), acetonitrile (AN) and 1:1 mixture from AN-MeOH. The molecular composition of the complex was identified to be 1:1 from Jobs and molar ratio methods. The stability constant was determined using minimum-maximum absorbances method where it recorded high values confirming the high stability of the formed complex. The solid complex was prepared and characterized by elemental analysis that confirmed its formation in 1:1 stoichiometric ratio. Both IR and NMR studies asserted the existence of proton and charge transfers in the formed complex. For supporting the experimental results, DFT computations were carried out using B3LYP/6-31G(d,p) method to compute the optimized structures of the reactants and complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential map and frontier molecular orbitals. The analysis of DFT results strongly confirmed the high stability of the formed complex based on existing charge transfer beside proton transfer hydrogen bonding concordant with experimental results. The origin of electronic spectra was analyzed using TD-DFT method where the observed λmax are strongly consisted with the computed ones. TD-DFT showed the contributed states for various electronic transitions.

Elucidating the design principles of photosynthetic electron-transfer proteins by site-directed spin labeling EPR spectroscopy.

PubMed

Ishara Silva, K; Jagannathan, Bharat; Golbeck, John H; Lakshmi, K V

2016-05-01

Site-directed spin labeling electron paramagnetic resonance (SDSL EPR) spectroscopy is a powerful tool to determine solvent accessibility, side-chain dynamics, and inter-spin distances at specific sites in biological macromolecules. This information provides important insights into the structure and dynamics of both natural and designed proteins and protein complexes. Here, we discuss the application of SDSL EPR spectroscopy in probing the charge-transfer cofactors in photosynthetic reaction centers (RC) such as photosystem I (PSI) and the bacterial reaction center (bRC). Photosynthetic RCs are large multi-subunit proteins (molecular weight≥300 kDa) that perform light-driven charge transfer reactions in photosynthesis. These reactions are carried out by cofactors that are paramagnetic in one of their oxidation states. This renders the RCs unsuitable for conventional nuclear magnetic resonance spectroscopy investigations. However, the presence of native paramagnetic centers and the ability to covalently attach site-directed spin labels in RCs makes them ideally suited for the application of SDSL EPR spectroscopy. The paramagnetic centers serve as probes of conformational changes, dynamics of subunit assembly, and the relative motion of cofactors and peptide subunits. In this review, we describe novel applications of SDSL EPR spectroscopy for elucidating the effects of local structure and dynamics on the electron-transfer cofactors of photosynthetic RCs. Because SDSL EPR Spectroscopy is uniquely suited to provide dynamic information on protein motion, it is a particularly useful method in the engineering and analysis of designed electron transfer proteins and protein networks. This article is part of a Special Issue entitled Biodesign for Bioenergetics--the design and engineering of electronic transfer cofactors, proteins and protein networks, edited by Ronald L. Koder and J.L. Ross Anderson. Copyright © 2016. Published by Elsevier B.V.

Transformation of [M + 2H](2+) Peptide Cations to [M - H](+), [M + H + O](+), and M(+•) Cations via Ion/Ion Reactions: Reagent Anions Derived from Persulfate.

PubMed

Pilo, Alice L; Bu, Jiexun; McLuckey, Scott A

2015-07-01

The gas-phase oxidation of doubly protonated peptides is demonstrated here using ion/ion reactions with a suite of reagents derived from persulfate. Intact persulfate anion (HS2O8(-)), peroxymonosulfate anion (HSO5(-)), and sulfate radical anion (SO4(-•)) are all either observed directly upon negative nanoelectrospray ionization (nESI) or easily obtained via beam-type collisional activation of persulfate into the mass spectrometer. Ion/ion reactions between each of these reagents and doubly protonated peptides result in the formation of a long-lived complex. Collisional activation of the complex containing a peroxymonosulfate anion results in oxygen transfer from the reagent to the peptide to generate the [M + H + O](+) species. Activation of the complex containing intact persulfate anion either results in oxygen transfer to generate the [M + H + O](+) species or abstraction of two hydrogen atoms and a proton to generate the [M - H](+) species. Activation of the complex containing sulfate radical anion results in abstraction of one hydrogen atom and a proton to form the peptide radical cation, [M](+•). This suite of reagents allows for the facile transformation of the multiply protonated peptides obtained via nESI into a variety of oxidized species capable of providing complementary information about the sequence and structure of the peptide.

Role of B800 in carotenoid-bacteriochlorophyll energy and electron transfer in LH2 complexes from the purple bacterium Rhodobacter sphaeroides.

PubMed

Polívka, Tomas; Niedzwiedzki, Dariusz; Fuciman, Marcel; Sundström, Villy; Frank, Harry A

2007-06-28

The role of the B800 in energy and electron transfer in LH2 complexes has been studied using femtosecond time-resolved transient absorption spectroscopy. The B800 site was perturbed by application of lithium dodecyl sulfate (LDS), and comparison of treated and untreated LH2 complexes from Rhodobacter sphaeroides incorporating carotenoids neurosporene, spheroidene, and spheroidenone was used to explore the role of B800 in carotenoid to bacteriochlorophyll-a (BChla) energy transfer and carotenoid radical formation. Efficiencies of the S1-mediated energy transfer in the LDS-treated complexes were 86, 61, and 57% in the LH2 complexes containing neurosporene, spheroidene, and spheroidenone, respectively. Analysis of the carotenoid S1 lifetimes in solution, LDS-treated, and untreated LH2 complexes allowed determination of B800/B850 branching ratio in the S1-mediated energy transfer. It is shown that B800 is a major acceptor, as approximately 60% of the energy from the carotenoid S1 state is accepted by B800. This value is nearly independent of conjugation length of the carotenoid. In addition to its role in energy transfer, the B800 BChla is the only electron acceptor in the event of charge separation between carotenoid and BChla in LH2 complexes, which is demonstrated by prevention of carotenoid radical formation in the LDS-treated LH2 complexes. In the untreated complexes containing neurosporene and spheroidene, the carotenoid radical is formed with a time constant of 300-400 fs. Application of different excitation wavelengths and intensity dependence of the carotenoid radical formation showed that the carotenoid radical can be formed only after excitation of the S2 state of carotenoid, although the S2 state itself is not a precursor of the charge-separated state. Instead, either a hot S1 state or a charge-transfer state lying between S2 and S1 states of the carotenoid are discussed as potential precursors of the charge-separated state.

Case study method and problem-based learning: utilizing the pedagogical model of progressive complexity in nursing education.

PubMed

McMahon, Michelle A; Christopher, Kimberly A

2011-08-19

As the complexity of health care delivery continues to increase, educators are challenged to determine educational best practices to prepare BSN students for the ambiguous clinical practice setting. Integrative, active, and student-centered curricular methods are encouraged to foster student ability to use clinical judgment for problem solving and informed clinical decision making. The proposed pedagogical model of progressive complexity in nursing education suggests gradually introducing students to complex and multi-contextual clinical scenarios through the utilization of case studies and problem-based learning activities, with the intention to transition nursing students into autonomous learners and well-prepared practitioners at the culmination of a nursing program. Exemplar curricular activities are suggested to potentiate student development of a transferable problem solving skill set and a flexible knowledge base to better prepare students for practice in future novel clinical experiences, which is a mutual goal for both educators and students.

Unsteady aerodynamic modeling and active aeroelastic control

NASA Technical Reports Server (NTRS)

Edwards, J. W.

1977-01-01

Unsteady aerodynamic modeling techniques are developed and applied to the study of active control of elastic vehicles. The problem of active control of a supercritical flutter mode poses a definite design goal stability, and is treated in detail. The transfer functions relating the arbitrary airfoil motions to the airloads are derived from the Laplace transforms of the linearized airload expressions for incompressible two dimensional flow. The transfer function relating the motions to the circulatory part of these loads is recognized as the Theodorsen function extended to complex values of reduced frequency, and is termed the generalized Theodorsen function. Inversion of the Laplace transforms yields exact transient airloads and airfoil motions. Exact root loci of aeroelastic modes are calculated, providing quantitative information regarding subcritical and supercritical flutter conditions.

Synthesis, spectroscopic characterization and structural studies of a new proton transfer (H-bonded) complex of o-phenylenediamine with L-tartaric acid

NASA Astrophysics Data System (ADS)

Khan, Ishaat M.; Ahmad, Afaq

2013-10-01

A proton transfer or H-bonded (CT) complex of o-phenylenediamine (OPD) as donor with L-tartaric acid (TART) as acceptor was synthesized and characterized by spectral techniques such as FTIR, 1H NMR, elemental analysis, TGA-TDA, X-ray crystallography and spectrophotometric studies. The structural investigations exhibit that the cation [OPD+] and anion [TART-] are linked together through strong N+-H⋯O- type hydrogen bonds due to transfer of proton from acceptor to donor. Formed H-bonded complex exhibits well resolved proton transfer bands in the regions where neither donor nor acceptor has any absorption. The stoichiometry of the H-bonded complex (HBC) was found to be 1:1, determined by straight line methods. Spectrophotometric studies have been performed at room temperature and Benesi-Hildebrand equation was used to determine formation constant (KCT), molar extinction coefficient (ɛCT) and also transition energy (ECT) of the H-bonded complex. Spectrophotomeric and crystallographic studies have ascertained the formation of 1:1 H-bonded complex. Thermal analysis (TGA-DTA) was also used to confirm the thermal fragmentation and the stability of the synthesized H-bonded complex.

Inter-facility transfer of surgical emergencies in a developing country: effects on management and surgical outcomes.

PubMed

Khan, Salma; Zafar, Hasnain; Zafar, Syed Nabeel; Haroon, Naveed

2014-02-01

Outcomes of surgical emergencies are associated with promptness of the appropriate surgical intervention. However, delayed presentation of surgical patients is common in most developing countries. Delays commonly occur due to transfer of patients between facilities. The aim of the present study was to assess the effect of delays in treatment caused by inter-facility transfers of patients presenting with surgical emergencies as measured by objective and subjective parameters. We prospectively collected data on all patients presenting with an acute surgical emergency at Aga Khan University Hospital (AKUH). Information regarding demographics, social class, reason and number of transfers, and distance traveled were collected. Patients were categorized into two groups, those transferred to AKUH from another facility (transferred) and direct arrivals (non-transfers). Differences between presenting physiological parameters, vital statistics, and management were tested between the two groups by the chi square and t tests. Ninety-nine patients were included, 49 (49.5 %) patients having been transferred from another facility. The most common reason for transfer was "lack of satisfactory surgical care." There were significant differences in presenting pulse, oxygen saturation, respiratory rate, fluid for resuscitation, glasgow coma scale, and revised trauma score (all p values <0.001) between transferred and non-transferred patients. In 56 patients there was a further delay in admission, and the most common reason was bed availability, followed by financial constraints. Three patients were shifted out of the hospital due to lack of ventilator, and 14 patients left against medical advice due to financial limitations. One patient died. Inter-facility transfer of patients with surgical emergencies is common. These patients arrive with deranged physiology which requires complex and prolonged hospital care. Patients who cannot afford treatment are most vulnerable to transfers and delays.

Delayed transfer from hospital to community settings: the older person's perspective.

PubMed

Swinkels, Annette; Mitchell, Theresa

2009-02-01

Prevention and management of delayed transfer of older people from hospital to community settings is an enduring issue in industrialised societies and is the subject of many recent policies in the United Kingdom. A deeper, evidence-based understanding of the complex organizational and interprofessional issues which contribute to delays in transfer has emerged in recent years. Despite this, and the relative success of recent policies, two recent reviews of the area highlight the lack of studies on patients' perspectives. We sought to address this deficit by using conversational interviews and a phenomenological approach to explore and interpret participants' perceptions of delayed transfer from hospital into the community. A purposive sampling strategy was employed to incorporate participants from different categories of delay identified on weekly Situation Reports. Participants aged 65 years and over (mean age 82 +/- 5.4 years) and with a mean delay of 32 days (+/- 26) were recruited from three hospitals based in two NHS Trusts in the South of England. This paper focuses on their perceptions of the effects of delayed transfer into the community, their involvement in discharge planning and future community care needs. Our findings show that participants actively or passively relinquished their involvement in the processes of discharge planning because of the perceived expertise of others and also feelings of disempowerment secondary to poor health, low mood, dependency, lack of information and the intricacies of discharge planning processes for complex community care needs. Participants expressed a longing for continuity, emphasised the importance of social contact and sometimes appeared unrealistic about their future care needs. While current policies may have helped reduce overall numbers of delayed patients in the UK, our study suggests that there is scope for improvement in the involvement of delayed patients in planning their discharge into the community.

A low-spin Fe(III) complex with 100-ps ligand-to-metal charge transfer photoluminescence

NASA Astrophysics Data System (ADS)

Chábera, Pavel; Liu, Yizhu; Prakash, Om; Thyrhaug, Erling; Nahhas, Amal El; Honarfar, Alireza; Essén, Sofia; Fredin, Lisa A.; Harlang, Tobias C. B.; Kjær, Kasper S.; Handrup, Karsten; Ericson, Fredric; Tatsuno, Hideyuki; Morgan, Kelsey; Schnadt, Joachim; Häggström, Lennart; Ericsson, Tore; Sobkowiak, Adam; Lidin, Sven; Huang, Ping; Styring, Stenbjörn; Uhlig, Jens; Bendix, Jesper; Lomoth, Reiner; Sundström, Villy; Persson, Petter; Wärnmark, Kenneth

2017-03-01

Transition-metal complexes are used as photosensitizers, in light-emitting diodes, for biosensing and in photocatalysis. A key feature in these applications is excitation from the ground state to a charge-transfer state; the long charge-transfer-state lifetimes typical for complexes of ruthenium and other precious metals are often essential to ensure high performance. There is much interest in replacing these scarce elements with Earth-abundant metals, with iron and copper being particularly attractive owing to their low cost and non-toxicity. But despite the exploration of innovative molecular designs, it remains a formidable scientific challenge to access Earth-abundant transition-metal complexes with long-lived charge-transfer excited states. No known iron complexes are considered photoluminescent at room temperature, and their rapid excited-state deactivation precludes their use as photosensitizers. Here we present the iron complex [Fe(btz)3]3+ (where btz is 3,3‧-dimethyl-1,1‧-bis(p-tolyl)-4,4‧-bis(1,2,3-triazol-5-ylidene)), and show that the superior σ-donor and π-acceptor electron properties of the ligand stabilize the excited state sufficiently to realize a long charge-transfer lifetime of 100 picoseconds (ps) and room-temperature photoluminescence. This species is a low-spin Fe(III) d5 complex, and emission occurs from a long-lived doublet ligand-to-metal charge-transfer (2LMCT) state that is rarely seen for transition-metal complexes. The absence of intersystem crossing, which often gives rise to large excited-state energy losses in transition-metal complexes, enables the observation of spin-allowed emission directly to the ground state and could be exploited as an increased driving force in photochemical reactions on surfaces. These findings suggest that appropriate design strategies can deliver new iron-based materials for use as light emitters and photosensitizers.

Structural Confirmation of a Bent and Open Model for the Initiation Complex of T7 RNA Polymerase

PubMed Central

Turingan, Rosemary S.; Liu, Cuihua; Hawkins, Mary E.; Martin, Craig T.

2008-01-01

T7 RNA polymerase is known to induce bending of its promoter DNA upon binding, as evidenced by gel-shift assays and by recent end-to-end fluorescence energy transfer distance measurements. Crystal structures of promoter-bound and initially transcribing complexes, however, lack downstream DNA, providing no information on the overall path of the DNA through the protein. Crystal structures of the elongation complex do include downstream DNA and provide valuable guidance in the design of models for the complete melted bubble structure at initiation. In the current study, we test a specific structural model for the initiation complex, obtained by alignment of the C-terminal regions of the protein structures from both initiation and elongation and then simple transferal of the downstream DNA from the elongation complex onto the initiation complex. FRET measurement of distances from a point upstream on the promoter DNA to various points along the downstream helix reproduce the expected helical periodicity in the distances and support the model’s orientation and phasing of the downstream DNA. The model also makes predictions about the extent of melting downstream of the active site. By monitoring fluorescent base analogs incorporated at various positions in the DNA we have mapped the downstream edge of the bubble, confirming the model. The initially melted bubble, in the absence of substrate, encompasses 7–8 bases and is sufficient to allow synthesis of a 3 base transcript before further melting is required. The results demonstrate that despite massive changes in the N-terminal portion of the protein and in the DNA upstream of the active site, the DNA downstream of the active site is virtually identical in both initiation and elongation complexes. PMID:17253774

28 CFR 22.24 - Information transfer agreement.

Code of Federal Regulations, 2010 CFR

2010-07-01

... STATISTICAL INFORMATION § 22.24 Information transfer agreement. Prior to the transfer of any identifiable... identifiable to a private person will be used only for research and statistical purposes. (b) Information...-know basis for research or statistical purposes, provided that such transfer is approved by the person...

Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

NASA Astrophysics Data System (ADS)

Li, Ailin; Yan, Tianying; Shen, Panwen

Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer.

Analysis of horizontal genetic transfer in red algae in the post-genomics age

PubMed Central

Chan, Cheong Xin; Bhattacharya, Debashish

2013-01-01

The recently published genome of the unicellular red alga Porphyridium purpureum revealed a gene-rich, intron-poor species, which is surprising for a free-living mesophile. Of the 8,355 predicted protein-coding regions, up to 773 (9.3%) were implicated in horizontal genetic transfer (HGT) events involving other prokaryote and eukaryote lineages. A much smaller number, up to 174 (2.1%) showed unambiguous evidence of vertical inheritance. Together with other red algal genomes, nearly all published in 2013, these data provide an excellent platform for studying diverse aspects of algal biology and evolution. This novel information will help investigators test existing hypotheses about the impact of endosymbiosis and HGT on algal evolution and enable comparative analysis within a more-refined, hypothesis-driven framework that extends beyond HGT. Here we explore the impacts of this infusion of red algal genome data on addressing questions regarding the complex nature of algal evolution and highlight the need for scalable phylogenomic approaches to handle the forthcoming deluge of sequence information. PMID:24475368

Fis protein induced λF-DNA bending observed by single-pair fluorescence resonance energy transfer

NASA Astrophysics Data System (ADS)

Chi-Cheng, Fu; Wunshain, Fann; Yuan Hanna, S.

2006-03-01

Fis, a site-specific DNA binding protein, regulates many biological processes including recombination, transcription, and replication in E.coli. Fis induced DNA bending plays an important role in regulating these functions and bending angle range from ˜50 to 95 dependent on the DNA sequence. For instance, the average bending angle of λF-DNA (26 bp, 8.8nm long, contained λF binding site on the center) measured by gel mobility shift assays was ˜ 94 . But the traditional method cannot provide information about the dynamics and the angle distribution. In this study, λF-DNA was labeled with donor (Alexa Fluor 546) and acceptor (Alexa Fluor 647) dyes on its two 5' ends and the donor-acceptor distances were measured using single-pair fluorescence resonance energy transfer (sp-FRET) with and without the present of Fis protein. Combing with structure information of Fis-DNA complex, the sp-FRET results are used to estimate the protein induced DNA bending angle distribution and dynamics.

Quantitative calculations of fluorescence polarization and absorption anisotropy kinetics of double- and triple-chromophore complexes with energy transfer.

PubMed Central

Demidov, A A

1994-01-01

A new method is presented for calculation of the fluorescence depolarization and kinetics of absorption anisotropy for molecular complexes with a limited number of chromophores. The method considers absorption and emission of light by both chromophores, and also energy transfer between them, with regard to their mutual orientations. The chromophores in each individual complex are rigidly positioned. The complexes are randomly distributed and oriented in space, and there is no energy transfer between them. The new "practical" formula for absorption anisotropy and fluorescence depolarization kinetics, P(t) = [3B(t) - 1 + 2A(t)]/[3 + B(t) + 4A(t)], is derived both for double- and triple-chromophore complexes with delta-pulse excitation. The parameter B(t) is given by (a) B(t) = cos2(theta) for double-chromophore complexes, and (b) B(t) = q12(t)cos2(theta 12) + q13(t)-cos2(theta 13) + q23(t)cos2(theta 23) for triple-chromophore complexes, where q12(t) + q13(t) + q23(t) = 1. Here theta ij are the angles between the chromophore transition dipole moments in the individual molecular complex. The parameters qij(t) and A(t) are dependent on chromophore spectroscopic features and on the rates of energy transfer. PMID:7696461

Rotordynamic analysis using the Complex Transfer Matrix: An application to elastomer supports using the viscoelastic correspondence principle

NASA Astrophysics Data System (ADS)

Varney, Philip; Green, Itzhak

2014-11-01

Numerous methods are available to calculate rotordynamic whirl frequencies, including analytic methods, finite element analysis, and the transfer matrix method. The typical real-valued transfer matrix (RTM) suffers from several deficiencies, including lengthy computation times and the inability to distinguish forward and backward whirl. Though application of complex coordinates in rotordynamic analysis is not novel per se, specific advantages gained from using such coordinates in a transfer matrix analysis have yet to be elucidated. The present work employs a complex coordinate redefinition of the transfer matrix to obtain reduced forms of the elemental transfer matrices in inertial and rotating reference frames, including external stiffness and damping. Application of the complex-valued state variable redefinition results in a reduction of the 8×8 RTM to the 4×4 Complex Transfer Matrix (CTM). The CTM is advantageous in that it intrinsically separates forward and backward whirl, eases symbolic manipulation by halving the transfer matrices’ dimension, and provides significant improvement in computation time. A symbolic analysis is performed on a simple overhung rotor to demonstrate the mathematical motivation for whirl frequency separation. The CTM's utility is further shown by analyzing a rotordynamic system supported by viscoelastic elastomer rings. Viscoelastic elastomer ring supports can provide significant damping while reducing the cost and complexity associated with conventional components such as squeeze film dampers. The stiffness and damping of a viscoelastic damper ring are determined herein as a function of whirl frequency using the viscoelastic correspondence principle and a constitutive fractional calculus viscoelasticity model. The CTM is then employed to obtain the characteristic equation, where the whirl frequency dependent stiffness and damping of the elastomer supports are included. The Campbell diagram is shown, demonstrating the CTM's ability to intrinsically separate synchronous whirl direction for a non-trivial rotordynamic system. Good agreement is found between the CTM results and previously obtained analytic and experimental results for the elastomer ring supported rotordynamic system.

Photoinduced electron transfer from rylenediimide radical anions and dianions to Re(bpy)(CO) 3 using red and near-infrared light

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

La Porte, Nathan T.; Martinez, Jose F.; Hedström, Svante

A major goal of artificial photosynthesis research is photosensitizing highly reducing metal centers using as much as possible of the solar spectrum reaching Earth's surface. The radical anions and dianions of rylenediimide (RDI) dyes, which absorb at wavelengths as long as 950 nm, are powerful photoreductants with excited state oxidation potentials that rival or exceed those of organometallic chromophores. These dyes have been previously incorporated into all-organic donor–acceptor systems, but have not yet been shown to reduce organometallic centers. This study describes a set of dyads in which perylenediimide (PDI) or naphthalenediimide (NDI) chromophores are attached to Re(bpy)(CO) 3 throughmore » either the bipyridine ligand or more directly to the Re center via a pyridine ligand. The chromophores are reduced with a mild reducing agent, after which excitation with long-wavelength red or near-infrared light leads to reduction of the Re complex. The kinetics of electron transfer from the photoexcited anions to the Re complex are monitored using transient visible/near-IR and mid-IR spectroscopy, complemented by theoretical spectroscopic assignments. The photo-driven charge shift from the reduced PDI or NDI to the complex occurs in picoseconds regardless of whether PDI or NDI is attached to the bipyridine or to the Re center, but back electron transfer is found to be three orders of magnitude slower with the chromophore attached to the Re center. These results will inform the design of future catalytic systems that incorporate RDI anions as chromophores.« less

Photoinduced electron transfer from rylenediimide radical anions and dianions to Re(bpy)(CO) 3 using red and near-infrared light

DOE PAGES

La Porte, Nathan T.; Martinez, Jose F.; Hedström, Svante; ...

2017-02-28

A major goal of artificial photosynthesis research is photosensitizing highly reducing metal centers using as much as possible of the solar spectrum reaching Earth's surface. The radical anions and dianions of rylenediimide (RDI) dyes, which absorb at wavelengths as long as 950 nm, are powerful photoreductants with excited state oxidation potentials that rival or exceed those of organometallic chromophores. These dyes have been previously incorporated into all-organic donor–acceptor systems, but have not yet been shown to reduce organometallic centers. This study describes a set of dyads in which perylenediimide (PDI) or naphthalenediimide (NDI) chromophores are attached to Re(bpy)(CO) 3 throughmore » either the bipyridine ligand or more directly to the Re center via a pyridine ligand. The chromophores are reduced with a mild reducing agent, after which excitation with long-wavelength red or near-infrared light leads to reduction of the Re complex. The kinetics of electron transfer from the photoexcited anions to the Re complex are monitored using transient visible/near-IR and mid-IR spectroscopy, complemented by theoretical spectroscopic assignments. The photo-driven charge shift from the reduced PDI or NDI to the complex occurs in picoseconds regardless of whether PDI or NDI is attached to the bipyridine or to the Re center, but back electron transfer is found to be three orders of magnitude slower with the chromophore attached to the Re center. These results will inform the design of future catalytic systems that incorporate RDI anions as chromophores.« less

Lithography for enabling advances in integrated circuits and devices.

PubMed

Garner, C Michael

2012-08-28

Because the transistor was fabricated in volume, lithography has enabled the increase in density of devices and integrated circuits. With the invention of the integrated circuit, lithography enabled the integration of higher densities of field-effect transistors through evolutionary applications of optical lithography. In 1994, the semiconductor industry determined that continuing the increase in density transistors was increasingly difficult and required coordinated development of lithography and process capabilities. It established the US National Technology Roadmap for Semiconductors and this was expanded in 1999 to the International Technology Roadmap for Semiconductors to align multiple industries to provide the complex capabilities to continue increasing the density of integrated circuits to nanometre scales. Since the 1960s, lithography has become increasingly complex with the evolution from contact printers, to steppers, pattern reduction technology at i-line, 248 nm and 193 nm wavelengths, which required dramatic improvements of mask-making technology, photolithography printing and alignment capabilities and photoresist capabilities. At the same time, pattern transfer has evolved from wet etching of features, to plasma etch and more complex etching capabilities to fabricate features that are currently 32 nm in high-volume production. To continue increasing the density of devices and interconnects, new pattern transfer technologies will be needed with options for the future including extreme ultraviolet lithography, imprint technology and directed self-assembly. While complementary metal oxide semiconductors will continue to be extended for many years, these advanced pattern transfer technologies may enable development of novel memory and logic technologies based on different physical phenomena in the future to enhance and extend information processing.

Development of a novel ultrasensitive enzyme immunoassay for human glutamic acid decarboxylase 65 antibody.

PubMed

Numata, Satoshi; Katakami, Hideki; Inoue, Shinobu; Sawada, Hirotake; Hashida, Seiichi

2016-07-01

We developed a novel, ultrasensitive enzyme immunoassay (immune complex transfer enzyme immunoassay) for determination of glutamic acid decarboxylase autoantibody concentrations in serum samples from patients with type 2 diabetes. We developed an immune complex transfer enzyme immunoassay for glutamic acid decarboxylase autoantibody and measured glutamic acid decarboxylase autoantibody from 22 patients with type 1 diabetes, 29 patients with type 2 diabetes, and 32 healthy controls. A conventional ELISA kit identified 10 patients with type 1 diabetes and one patient with type 2 diabetes as glutamic acid decarboxylase autoantibody positive, whereas 15 patients with type 1 diabetes and six patients with type 2 diabetes were identified as glutamic acid decarboxylase autoantibody positive using immune complex transfer enzyme immunoassay. Immune complex transfer enzyme immunoassay is a highly sensitive and specific assay for glutamic acid decarboxylase autoantibody and might be clinically useful for diabetic onset prediction and early diagnosis. © The Author(s) 2016.

A complexity basis for phenomenology: How information states at criticality offer a new approach to understanding experience of self, being and time.

PubMed

Hankey, Alex

2015-12-01

In the late 19th century Husserl studied our internal sense of time passing, maintaining that its deep connections into experience represent prima facie evidence for it as the basis for all investigations in the sciences: Phenomenology was born. Merleau-Ponty focused on perception pointing out that any theory of experience must accord with established aspects of biology i.e. be embodied. Recent analyses suggest that theories of experience require non-reductive, integrative information, together with a specific property connecting them to experience. Here we elucidate a new class of information states with just such properties found at the loci of control of complex biological systems, including nervous systems. Complexity biology concerns states satisfying self-organized criticality. Such states are located at critical instabilities, commonly observed in biological systems, and thought to maximize information diversity and processing, and hence to optimize regulation. Major results for biology follow: why organisms have unusually low entropies; and why they are not merely mechanical. Criticality states form singular self-observing systems, which reduce wave packets by processes of perfect self-observation associated with feedback gain g = 1. Analysis of their information properties leads to identification of a new kind of information state with high levels of internal coherence, and feedback loops integrated into their structure. The major idea presented here is that the integrated feedback loops are responsible for our 'sense of self', and also the feeling of continuity in our sense of time passing. Long-range internal correlations guarantee a unique kind of non-reductive, integrative information structure enabling such states to naturally support phenomenal experience. Being founded in complexity biology, they are 'embodied'; they also fulfill the statement that 'The self is a process', a singular process. High internal correlations and René Thom-style catastrophes support non-digital forms of information, gestalt cognition, and information transfer via quantum teleportation. Criticality in complexity biology can 'embody' cognitive states supporting gestalts, and phenomenology's senses of 'self,' time passing, existence and being. Copyright © 2015. Published by Elsevier Ltd.

Influence of the boundary conditions on heat and mass transfer in spacer-filled channels

NASA Astrophysics Data System (ADS)

Ciofalo, M.; La Cerva, M. F.; Di Liberto, M.; Tamburini, A.

2017-11-01

The purpose of this study is to discuss some problems which arise in heat or mass transfer in complex channels, with special reference to the spacer-filled channels adopted in membrane processes. Among the issues addressed are the consistent definition of local and mean heat or mass transfer coefficients; the influence of the wall boundary conditions; the influence of one-side versus two-side heat/mass transfer. Most of the results discussed were obtained by finite volume CFD simulations concerning heat transfer in Membrane Distillation or mass transfer in Electrodialysis and Reverse Electrodialysis, but many of the conclusions apply also to different processes involving geometrically complex channels

Nonphotochemical Hole-Burning Studies of Energy Transfer Dynamics in Antenna Complexes of Photosynthetic Bacteria

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

Matsuzaki, Satoshi

2001-01-01

This thesis contains the candidate's original work on excitonic structure and energy transfer dynamics of two bacterial antenna complexes as studied using spectral hole-burning spectroscopy. The general introduction is divided into two chapters (1 and 2). Chapter 1 provides background material on photosynthesis and bacterial antenna complexes with emphasis on the two bacterial antenna systems related to the thesis research. Chapter 2 reviews the underlying principles and mechanism of persistent nonphotochemical hole-burning (NPHB) spectroscopy. Relevant energy transfer theories are also discussed. Chapters 3 and 4 are papers by the candidate that have been published. Chapter 3 describes the application ofmore » NPHB spectroscopy to the Fenna-Matthews-Olson (FMO) complex from the green sulfur bacterium Prosthecochloris aestuarii; emphasis is on determination of the low energy vibrational structure that is important for understanding the energy transfer process associated within three lowest energy Q y-states of the complex. The results are compared with those obtained earlier on the FMO complex from Chlorobium tepidum. In Chapter 4, the energy transfer dynamics of the B800 molecules of intact LH2 and B800-deficient LH2 complexes of the purple bacterium Rhodopseudomonas acidophila are compared. New insights on the additional decay channel of the B800 ring of bacteriochlorophyll a (BChl a) molecules are provided. General conclusions are given in Chapter 5. A version of the hole spectrum simulation program written by the candidate for the FMO complex study (Chapter 3) is included as an appendix. The references for each chapter are given at the end of each chapter.« less

Backward transfer entropy: Informational measure for detecting hidden Markov models and its interpretations in thermodynamics, gambling and causality

PubMed Central

Ito, Sosuke

2016-01-01

The transfer entropy is a well-established measure of information flow, which quantifies directed influence between two stochastic time series and has been shown to be useful in a variety fields of science. Here we introduce the transfer entropy of the backward time series called the backward transfer entropy, and show that the backward transfer entropy quantifies how far it is from dynamics to a hidden Markov model. Furthermore, we discuss physical interpretations of the backward transfer entropy in completely different settings of thermodynamics for information processing and the gambling with side information. In both settings of thermodynamics and the gambling, the backward transfer entropy characterizes a possible loss of some benefit, where the conventional transfer entropy characterizes a possible benefit. Our result implies the deep connection between thermodynamics and the gambling in the presence of information flow, and that the backward transfer entropy would be useful as a novel measure of information flow in nonequilibrium thermodynamics, biochemical sciences, economics and statistics. PMID:27833120

Backward transfer entropy: Informational measure for detecting hidden Markov models and its interpretations in thermodynamics, gambling and causality

NASA Astrophysics Data System (ADS)

Ito, Sosuke

2016-11-01

The transfer entropy is a well-established measure of information flow, which quantifies directed influence between two stochastic time series and has been shown to be useful in a variety fields of science. Here we introduce the transfer entropy of the backward time series called the backward transfer entropy, and show that the backward transfer entropy quantifies how far it is from dynamics to a hidden Markov model. Furthermore, we discuss physical interpretations of the backward transfer entropy in completely different settings of thermodynamics for information processing and the gambling with side information. In both settings of thermodynamics and the gambling, the backward transfer entropy characterizes a possible loss of some benefit, where the conventional transfer entropy characterizes a possible benefit. Our result implies the deep connection between thermodynamics and the gambling in the presence of information flow, and that the backward transfer entropy would be useful as a novel measure of information flow in nonequilibrium thermodynamics, biochemical sciences, economics and statistics.

Flight Behaviors of a Complex Projectile Using a Coupled Computational Fluid Dynamics (CFD)-based Simulation Technique: Free Motion

DTIC Science & Technology

2015-09-01

million cells each. These 4 canard meshes were then overset with the 10 background projectile body mesh using the Chimera procedure.29 The final... Chimera -overlapped mesh for each of the 2 (fin cant) models consists of approximately 43 million cells. A circumferential cross section (Fig. 4... Chimera procedure requires proper transfer of information between the background mesh and the canard meshes at every time step. However, the advantage

Reliable retrieval of atmospheric and aquatic parameters in coastal and inland environments from polar-orbiting and geostationary platforms: challenges and opportunities

NASA Astrophysics Data System (ADS)

Stamnes, Knut; Li, Wei; Lin, Zhenyi; Fan, Yongzhen; Chen, Nan; Gatebe, Charles; Ahn, Jae-Hyun; Kim, Wonkook; Stamnes, Jakob J.

2017-04-01

Simultaneous retrieval of aerosol and surface properties by means of inverse techniques based on a coupled atmosphere-surface radiative transfer model, neural networks, and optimal estimation can yield considerable improvements in retrieval accuracy in complex aquatic environments compared with traditional methods. Remote sensing of such environments represent specific challenges due (i) the complexity of the atmosphere and water inherent optical properties, (ii) unique bidirectional dependencies of the water-leaving radiance, and (iii) the desire to do retrievals for large solar zenith and viewing angles. We will discuss (a) how challenges related to atmospheric gaseous absorption, absorbing aerosols, and turbid waters can be addressed by using a coupled atmosphere-surface radiative transfer (forward) model in the retrieval process, (b) how the need to correct for bidirectional effects can be accommodated in a systematic and reliable manner, (c) how polarization information can be utilized, (d) how the curvature of the atmosphere can be taken into account, and (e) how neural networks and optimal estimation can be used to obtain fast yet accurate retrievals. Special emphasis will be placed on how information from existing and future sensors deployed on polar-orbiting and geostationary platforms can be obtained in a reliable and accurate manner. The need to provide uncertainty assessments and error budgets will also be discussed.

Precision and accuracy in smFRET based structural studies—A benchmark study of the Fast-Nano-Positioning System

NASA Astrophysics Data System (ADS)

Nagy, Julia; Eilert, Tobias; Michaelis, Jens

2018-03-01

Modern hybrid structural analysis methods have opened new possibilities to analyze and resolve flexible protein complexes where conventional crystallographic methods have reached their limits. Here, the Fast-Nano-Positioning System (Fast-NPS), a Bayesian parameter estimation-based analysis method and software, is an interesting method since it allows for the localization of unknown fluorescent dye molecules attached to macromolecular complexes based on single-molecule Förster resonance energy transfer (smFRET) measurements. However, the precision, accuracy, and reliability of structural models derived from results based on such complex calculation schemes are oftentimes difficult to evaluate. Therefore, we present two proof-of-principle benchmark studies where we use smFRET data to localize supposedly unknown positions on a DNA as well as on a protein-nucleic acid complex. Since we use complexes where structural information is available, we can compare Fast-NPS localization to the existing structural data. In particular, we compare different dye models and discuss how both accuracy and precision can be optimized.

KSC-2011-8226

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Workers supervise the transporter carrying the high-fidelity space shuttle model that was on display at the NASA Kennedy Space Center Visitor Complex in Florida as it rolls onto NASA Causeway at the visitor complex on its way to NASA Kennedy Space Center's Launch Complex 39 turn basin. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

Predictability decomposition detects the impairment of brain-heart dynamical networks during sleep disorders and their recovery with treatment

NASA Astrophysics Data System (ADS)

Faes, Luca; Marinazzo, Daniele; Stramaglia, Sebastiano; Jurysta, Fabrice; Porta, Alberto; Giandomenico, Nollo

2016-05-01

This work introduces a framework to study the network formed by the autonomic component of heart rate variability (cardiac process η) and the amplitude of the different electroencephalographic waves (brain processes δ, θ, α, σ, β) during sleep. The framework exploits multivariate linear models to decompose the predictability of any given target process into measures of self-, causal and interaction predictability reflecting respectively the information retained in the process and related to its physiological complexity, the information transferred from the other source processes, and the information modified during the transfer according to redundant or synergistic interaction between the sources. The framework is here applied to the η, δ, θ, α, σ, β time series measured from the sleep recordings of eight severe sleep apnoea-hypopnoea syndrome (SAHS) patients studied before and after long-term treatment with continuous positive airway pressure (CPAP) therapy, and 14 healthy controls. Results show that the full and self-predictability of η, δ and θ decreased significantly in SAHS compared with controls, and were restored with CPAP for δ and θ but not for η. The causal predictability of η and δ occurred through significantly redundant source interaction during healthy sleep, which was lost in SAHS and recovered after CPAP. These results indicate that predictability analysis is a viable tool to assess the modifications of complexity and causality of the cerebral and cardiac processes induced by sleep disorders, and to monitor the restoration of the neuroautonomic control of these processes during long-term treatment.

Negative kinetic temperature effect on the hydride transfer from NADH analogue BNAH to the radical cation of N-benzylphenothiazine in acetonitrile.

PubMed

Zhu, Xiao-Qing; Zhang, Jian-Yu; Cheng, Jin-Pei

2006-09-01

The reaction rates of 1-(p-substituted benzyl)-1,4-dihydronicotinamide (G-BNAH) with N-benzylphenothiazine radical cation (PTZ(*+)) in acetonitrile were determined. The results show that the reaction rates (k(obs)) decreased from 2.80 x 10(7) to 2.16 x 10(7) M(-1) s(-1) for G = H as the reaction temperature increased from 298 to 318 K. The activation enthalpies of the reactions were estimated according to Eyring equation to give negative values (-3.4 to -2.9 kcal/mol). Investigation of the reaction intermediate shows that the charge-transfer complex (CT-complex) between G-BNAH and PTZ(*+) was formed in front of the hydride transfer from G-BNAH to PTZ(*+). The formation enthalpy of the CT-complex was estimated by using the Benesi-Hildebrand equation to give the values from -6.4 to -6.0 kcal/mol when the substituent G in G-BNAH changes from CH(3)O to Br. Detailed thermodynamic analyses on each elementary step in the possible reaction pathways suggest that the hydride transfer from G-BNAH to PTZ(*+) occurs by a concerted hydride transfer via a CT-complex. The effective charge distribution on the pyridine ring in G-BNAH at the various stages-the reactant G-BNAH, the charge-transfer complex, the transition-state, and the product G-BNA(+)-was estimated by using the method of Hammett-type linear free energy analysis, and the results show that the pyridine ring carries relative effective positive charges of 0.35 in the CT-complex and 0.45 in the transition state, respectively, which indicates that the concerted hydride transfer from G-BNAH to PTZ(*+) was practically performed by the initial charge (-0.35) transfer from G-BNAH to PTZ(*+) and then followed by the transfer of hydrogen atom with partial negative charge (-0.65). It is evident that the present work would be helpful in understanding the nature of the negative temperature effect, especially on the reaction of NADH coenzyme with the drug phenothiazine in vivo.

Quantum Calculations of Electron Tunneling in Respiratory Complex III.

PubMed

Hagras, Muhammad A; Hayashi, Tomoyuki; Stuchebrukhov, Alexei A

2015-11-19

The most detailed and comprehensive to date study of electron transfer reactions in the respiratory complex III of aerobic cells, also known as bc1 complex, is reported. In the framework of the tunneling current theory, electron tunneling rates and atomistic tunneling pathways between different redox centers were investigated for all electron transfer reactions comprising different stages of the proton-motive Q-cycle. The calculations reveal that complex III is a smart nanomachine, which under certain conditions undergoes conformational changes gating electron transfer, or channeling electrons to specific pathways. One-electron tunneling approximation was adopted in the tunneling calculations, which were performed using hybrid Broken-Symmetry (BS) unrestricted DFT/ZINDO levels of theory. The tunneling orbitals were determined using an exact biorthogonalization scheme that uniquely separates pairs of tunneling orbitals with small overlaps out of the remaining Franck-Condon orbitals with significant overlap. Electron transfer rates in different redox pairs show exponential distance dependence, in agreement with the reported experimental data; some reactions involve coupled proton transfer. Proper treatment of a concerted two-electron bifurcated tunneling reaction at the Q(o) site is given.

Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy.

PubMed

Fidler, Andrew F; Singh, Ved P; Long, Phillip D; Dahlberg, Peter D; Engel, Gregory S

2013-10-21

Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.

KSC-2012-4530

NASA Image and Video Library

2012-08-16

CAPE CANAVERAL, Fla. – The space shuttle Atlantis is towed into Bay 2 of the Orbiter Processing Facility OPF at NASA's Kennedy Space Center in Florida. Atlantis is switching places with Endeavour that moved into the Vehicle Assembly Building. In the OPF, Atlantis will undergo final preparations for its transfer to the Kennedy Space Center Visitor Complex targeted for November. The work is part of Transition and Retirement of the remaining space shuttles, Atlantis and Endeavour. Atlantis is being prepared for public display at Kennedy's Visitor Complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/Kim Shiflett

KSC-2012-4529

NASA Image and Video Library

2012-08-16

CAPE CANAVERAL, Fla. – The space shuttle Atlantis is towed into Bay 2 of the Orbiter Processing Facility OPF at NASA's Kennedy Space Center in Florida. Atlantis is switching places with Endeavour that moved into the Vehicle Assembly Building. In the OPF, Atlantis will undergo final preparations for its transfer to the Kennedy Space Center Visitor Complex targeted for November. The work is part of Transition and Retirement of the remaining space shuttles, Atlantis and Endeavour. Atlantis is being prepared for public display at Kennedy's Visitor Complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/Kim Shiflett

KSC-2012-4531

NASA Image and Video Library

2012-08-16

CAPE CANAVERAL, Fla. – The space shuttle Atlantis is towed into Bay 2 of the Orbiter Processing Facility OPF at NASA's Kennedy Space Center in Florida. Atlantis is switching places with Endeavour that moved into the Vehicle Assembly Building. In the OPF, Atlantis will undergo final preparations for its transfer to the Kennedy Space Center Visitor Complex targeted for November. The work is part of Transition and Retirement of the remaining space shuttles, Atlantis and Endeavour. Atlantis is being prepared for public display at Kennedy's Visitor Complex. Over the course of its 26-year career, Atlantis spent 293 days in space during 33 missions. For more information, visit http://www.nasa.gov/transition Photo credit: NASA/Kim Shiflett

What is microbial community ecology?

PubMed

Konopka, Allan

2009-11-01

The activities of complex communities of microbes affect biogeochemical transformations in natural, managed and engineered ecosystems. Meaningfully defining what constitutes a community of interacting microbial populations is not trivial, but is important for rigorous progress in the field. Important elements of research in microbial community ecology include the analysis of functional pathways for nutrient resource and energy flows, mechanistic understanding of interactions between microbial populations and their environment, and the emergent properties of the complex community. Some emergent properties mirror those analyzed by community ecologists who study plants and animals: biological diversity, functional redundancy and system stability. However, because microbes possess mechanisms for the horizontal transfer of genetic information, the metagenome may also be considered as a community property.

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

Konopka, Allan

The activities of complex communities of microbes affect biogeochemical transformations in natural, managed and engineered ecosystems. Meaningfully defining what constitutes a community of interacting microbial populations is not trivial, but is important for rigorous progress in the field. Important elements of research in microbial community ecology include the analysis of functional pathways for nutrient resource and energy flows, mechanistic understanding of interactions between microbial populations and their environment, and the emergent properties of the complex community. Some emergent properties mirror those analyzed by community ecologists who study plants and animals: biological diversity, functional redundancy and system stability. However, because microbesmore » possess mechanisms for the horizontal transfer of genetic information, the metagenome may also be considered a community property.« less

Double proton transfer behavior and one-electron oxidation effect in double H-bonded glycinamide-formic acid complex.

PubMed

Li, Ping; Bu, Yuxiang

2004-11-22

The behavior of double proton transfer occurring in a representative glycinamide-formic acid complex has been investigated at the B3LYP/6-311 + + G( * *) level of theory. Thermodynamic and, especially, kinetic parameters, such as tautomeric energy, equilibrium constant, and barrier heights have been discussed, respectively. The relevant quantities involved in the double proton transfer process, such as geometrical changes, interaction energies, and intrinsic reaction coordinate calculations have also been studied. Computational results show that the participation of a formic acid molecule favors the proceeding of the proton transfer for glycinamide compared with that without mediate-assisted case. The double proton transfer process proceeds with a concerted mechanism rather than a stepwise one since no ion-pair complexes have been located during the proton transfer process. The calculated barrier heights are 11.48 and 0.85 kcal/mol for the forward and reverse directions, respectively. However, both of them have been reduced by 2.95 and 2.61 kcal/mol to 8.53 and -1.76 kcal/mol if further inclusion of zero-point vibrational energy corrections, where the negative barrier height implies that the reverse reaction should proceed with barrierless spontaneously, analogous to that occurring between glycinamide and formamide. Furthermore, solvent effects on the thermodynamic and kinetic processes have also been predicted qualitatively employing the isodensity surface polarized continuum model within the framework of the self-consistent reaction field theory. Additionally, the oxidation process for the double H-bonded glycinamide-formic acid complex has also been investigated. Contrary to that neutral form possessing a pair of two parallel intermolecular H bonds, only a single H bond with a comparable strength has been found in its ionized form. The vertical and adiabatic ionization potentials for the neutral complex have been determined to be about 9.40 and 8.69 eV, respectively, where ionization is mainly localized on the glycinamide fragment. Like that ionized glycinamide-formamide complex, the proton transfer in the ionized complex is characterized by a single-well potential, implying that the proton initially attached to amide N4 in the glycinamide fragment cannot be transferred to carbonyl O13 in the formic acid fragment at the geometry of the optimized complex. Copyright 2004 American Institute of Physics.

Neurocognitive architecture of working memory

PubMed Central

Eriksson, Johan; Vogel, Edward K.; Lansner, Anders; Bergström, Fredrik; Nyberg, Lars

2015-01-01

The crucial role of working memory for temporary information processing and guidance of complex behavior has been recognized for many decades. There is emerging consensus that working memory maintenance results from the interactions among long-term memory representations and basic processes, including attention, that are instantiated as reentrant loops between frontal and posterior cortical areas, as well as subcortical structures. The nature of such interactions can account for capacity limitations, lifespan changes, and restricted transfer after working-memory training. Recent data and models indicate that working memory may also be based on synaptic plasticity, and that working memory can operate on non-consciously perceived information. PMID:26447571

Transfer of skill engendered by complex task training under conditions of variable priority.

PubMed

Boot, Walter R; Basak, Chandramallika; Erickson, Kirk I; Neider, Mark; Simons, Daniel J; Fabiani, Monica; Gratton, Gabriele; Voss, Michelle W; Prakash, Ruchika; Lee, HyunKyu; Low, Kathy A; Kramer, Arthur F

2010-11-01

We explored the theoretical underpinnings of a commonly used training strategy by examining issues of training and transfer of skill in the context of a complex video game (Space Fortress, Donchin, 1989). Participants trained using one of two training regimens: Full Emphasis Training (FET) or Variable Priority Training (VPT). Transfer of training was assessed with a large battery of cognitive and psychomotor tasks ranging from basic laboratory paradigms measuring reasoning, memory, and attention to complex real-world simulations. Consistent with previous studies, VPT accelerated learning and maximized task mastery. However, the hypothesis that VPT would result in broader transfer of training received limited support. Rather, transfer was most evident in tasks that were most similar to the Space Fortress game itself. Results are discussed in terms of potential limitations of the VPT approach. Copyright © 2010 Elsevier B.V. All rights reserved.

Extracellular vesicle-mediated transfer of donor genomic DNA to recipient cells is a novel mechanism for genetic influence between cells

PubMed Central

Cai, Jin; Han, Yu; Ren, Hongmei; Chen, Caiyu; He, Duofen; Zhou, Lin; Eisner, Gilbert M.; Asico, Laureano D.; Jose, Pedro A.; Zeng, Chunyu

2013-01-01

Extracellular vesicles (EVs) carry signals within or at their limiting membranes, providing a mechanism by which cells can exchange more complex information than what was previously thought. In addition to mRNAs and microRNAs, there are DNA fragments in EVs. Solexa sequencing indicated the presence of at least 16434 genomic DNA (gDNA) fragments in the EVs from human plasma. Immunofluorescence study showed direct evidence that acridine orange-stained EV DNAs could be transferred into the cells and localize to and inside the nuclear membrane. However, whether the transferred EV DNAs are functional or not is not clear. We found that EV gDNAs could be homologously or heterologously transferred from donor cells to recipient cells, and increase gDNA-coding mRNA, protein expression, and function (e.g. AT1 receptor). An endogenous promoter of the AT1 receptor, NF-κB, could be recruited to the transferred DNAs in the nucleus, and increase the transcription of AT1 receptor in the recipient cells. Moreover, the transferred EV gDNAs have pathophysiological significance. BCR/ABL hybrid gene, involved in the pathogenesis of chronic myeloid leukemia, could be transferred from K562 EVs to HEK293 cells or neutrophils. Our present study shows that the gDNAs transferred from EVs to cells have physiological significance, not only to increase the gDNA-coding mRNA and protein levels, but also to influence function in recipient cells. PMID:23580760

BIO-Plex Information System Concept

NASA Technical Reports Server (NTRS)

Jones, Harry; Boulanger, Richard; Arnold, James O. (Technical Monitor)

1999-01-01

This paper describes a suggested design for an integrated information system for the proposed BIO-Plex (Bioregenerative Planetary Life Support Systems Test Complex) at Johnson Space Center (JSC), including distributed control systems, central control, networks, database servers, personal computers and workstations, applications software, and external communications. The system will have an open commercial computing and networking, architecture. The network will provide automatic real-time transfer of information to database server computers which perform data collection and validation. This information system will support integrated, data sharing applications for everything, from system alarms to management summaries. Most existing complex process control systems have information gaps between the different real time subsystems, between these subsystems and central controller, between the central controller and system level planning and analysis application software, and between the system level applications and management overview reporting. An integrated information system is vitally necessary as the basis for the integration of planning, scheduling, modeling, monitoring, and control, which will allow improved monitoring and control based on timely, accurate and complete data. Data describing the system configuration and the real time processes can be collected, checked and reconciled, analyzed and stored in database servers that can be accessed by all applications. The required technology is available. The only opportunity to design a distributed, nonredundant, integrated system is before it is built. Retrofit is extremely difficult and costly.

Towards understanding the behavior of physical systems using information theory

NASA Astrophysics Data System (ADS)

Quax, Rick; Apolloni, Andrea; Sloot, Peter M. A.

2013-09-01

One of the goals of complex network analysis is to identify the most influential nodes, i.e., the nodes that dictate the dynamics of other nodes. In the case of autonomous systems or transportation networks, highly connected hubs play a preeminent role in diffusing the flow of information and viruses; in contrast, in language evolution most linguistic norms come from the peripheral nodes who have only few contacts. Clearly a topological analysis of the interactions alone is not sufficient to identify the nodes that drive the state of the network. Here we show how information theory can be used to quantify how the dynamics of individual nodes propagate through a system. We interpret the state of a node as a storage of information about the state of other nodes, which is quantified in terms of Shannon information. This information is transferred through interactions and lost due to noise, and we calculate how far it can travel through a network. We apply this concept to a model of opinion formation in a complex social network to calculate the impact of each node by measuring how long its opinion is remembered by the network. Counter-intuitively we find that the dynamics of opinions are not determined by the hubs or peripheral nodes, but rather by nodes with an intermediate connectivity.

Photoreduction of Shewanella oneidensis Extracellular Cytochromes by Organic Chromophores and Dye‐Sensitized TiO2

PubMed Central

Ainsworth, Emma V.; Lockwood, Colin W. J.; White, Gaye F.; Hwang, Ee Taek; Sakai, Tsubasa; Gross, Manuela A.; Richardson, David J.; Clarke, Thomas A.

2016-01-01

Abstract The transfer of photoenergized electrons from extracellular photosensitizers across a bacterial cell envelope to drive intracellular chemical transformations represents an attractive way to harness nature's catalytic machinery for solar‐assisted chemical synthesis. In Shewanella oneidensis MR‐1 (MR‐1), trans‐outer‐membrane electron transfer is performed by the extracellular cytochromes MtrC and OmcA acting together with the outer‐membrane‐spanning porin⋅cytochrome complex (MtrAB). Here we demonstrate photoreduction of solutions of MtrC, OmcA, and the MtrCAB complex by soluble photosensitizers: namely, eosin Y, fluorescein, proflavine, flavin, and adenine dinucleotide, as well as by riboflavin and flavin mononucleotide, two compounds secreted by MR‐1. We show photoreduction of MtrC and OmcA adsorbed on RuII‐dye‐sensitized TiO2 nanoparticles and that these protein‐coated particles perform photocatalytic reduction of solutions of MtrC, OmcA, and MtrCAB. These findings provide a framework for informed development of strategies for using the outer‐membrane‐associated cytochromes of MR‐1 for solar‐driven microbial synthesis in natural and engineered bacteria. PMID:27685371

Structural and spectroscopic characterizations on the charge-transfer interactions of the second generation poly(propylene amine) dendrimers with iodine and picric acid acceptors

NASA Astrophysics Data System (ADS)

El-Sayed, Mohamed Y.; Refat, Moamen S.

2015-02-01

Herein, this study was focused to get a knowledge about the intermolecular charge transfer complexes between the second generation of poly(propylene amine) dendrimer (PPD2) with picric acid (PA) and iodine (I2) as π and σ-acceptors. The charge-transfer interaction of the PPD2 electron donor and the PA acceptor has been studied in CHCl3. The resulted data refereed to the formation of the new CT-complex with the general formula [(PPD2)(PA)4]. The 1:4 stoichiometry of the reaction was discussed upon the on elemental analysis and photometric titration. On the other hand, the 1:3½ iodine-PPD2 heptaiodide (I7-) charge-transfer complex has been studied spectrophotometrically in chloroform at room temperature with general formula [(PPD2)]+I7-. The electronic absorption bands of 2I2·I3- (I7-) are observed at 358 and 294 nm. Raman laser spectrum of the brown solid heptaiodide complex has two clearly vibration bands at 155 and 110 cm-1 due to symmetric stretching νs(Isbnd I) outer and inner bonds, respectively. The 1H NMR spectra and differential scanning calorimetry (DSC) data of PPD2 charge-transfer complexes were discussed.

Abnormal Magnetic Field Effects on Electrogenerated Chemiluminescence

NASA Astrophysics Data System (ADS)

Pan, Haiping; Shen, Yan; Wang, Hongfeng; He, Lei; Hu, Bin

2015-03-01

We report abnormal magnetic field effects on electrogenerated chemiluminescence (MFEECL) based on triplet emission from the Ru(bpy)3Cl2-TPrA electrochemical system: the appearance of MFEECL after magnetic field ceases. In early studies the normal MFEECL have been observed from electrochemical systems during the application of magnetic field. Here, the abnormal MFEECL suggest that the activated charge-transfer [Ru(bpy)33+ … TPrA•] complexes may become magnetized in magnetic field and experience a long magnetic relaxation after removing magnetic field. Our analysis indicates that the magnetic relaxation can gradually increase the density of charge-transfer complexes within reaction region due to decayed magnetic interactions, leading to a positive component in the abnormal MFEECL. On the other hand, the magnetic relaxation facilitates an inverse conversion from triplets to singlets within charge-transfer complexes. The inverse triplet --> singlet conversion reduces the density of triplet light-emitting states through charge-transfer complexes and gives rise to a negative component in the abnormal MFEECL. The combination of positive and negative components can essentially lead to a non-monotonic profile in the abnormal MFEECL after ceasing magnetic field. Nevertheless, our experimental studies may reveal un-usual magnetic behaviors with long magnetic relaxation from the activated charge-transfer [Ru(bpy)33+ … TPrA•] complexes in solution at room temperature.

Formation of infectious dengue virus-antibody immune complex in vivo in marmosets (Callithrix jacchus) after passive transfer of anti-dengue virus monoclonal antibodies and infection with dengue virus.

PubMed

Moi, Meng Ling; Ami, Yasushi; Shirai, Kenji; Lim, Chang-Kweng; Suzaki, Yuriko; Saito, Yuka; Kitaura, Kazutaka; Saijo, Masayuki; Suzuki, Ryuji; Kurane, Ichiro; Takasaki, Tomohiko

2015-02-01

Infection with a dengue virus (DENV) serotype induces cross-reactive, weakly neutralizing antibodies to different dengue serotypes. It has been postulated that cross-reactive antibodies form a virus-antibody immune complex and enhance DENV infection of Fc gamma receptor (FcγR)-bearing cells. We determined whether infectious DENV-antibody immune complex is formed in vivo in marmosets after passive transfer of DENV-specific monoclonal antibody (mAb) and DENV inoculation and whether infectious DENV-antibody immune complex is detectable using FcγR-expressing cells. Marmosets showed that DENV-antibody immune complex was exclusively infectious to FcγR-expressing cells on days 2, 4, and 7 after passive transfer of each of the mAbs (mAb 4G2 and mAb 6B6C) and DENV inoculation. Although DENV-antibody immune complex was detected, contribution of the passively transferred antibody to overall viremia levels was limited in this study. The results indicate that DENV cross-reactive antibodies form DENV-antibody immune complex in vivo, which is infectious to FcγR-bearing cells but not FcγR-negative cells. © The American Society of Tropical Medicine and Hygiene.

76 FR 14370 - Information Collection; Transfer of Farm Records Between Counties

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-16

... DEPARTMENT OF AGRICULTURE Farm Service Agency Information Collection; Transfer of Farm Records... collection associated with transferring of farm records from one administrative county office to another..., Agricultural Program Specialist, (202) 720-5422. SUPPLEMENTARY INFORMATION: Title: Transfer of Farm Records...

Single-Molecule Interfacial Electron Transfer

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

Lu, H. Peter

This project is focused on the use of single-molecule high spatial and temporal resolved techniques to study molecular dynamics in condensed phase and at interfaces, especially, the complex reaction dynamics associated with electron and energy transfer rate processes. The complexity and inhomogeneity of the interfacial ET dynamics often present a major challenge for a molecular level comprehension of the intrinsically complex systems, which calls for both higher spatial and temporal resolutions at ultimate single-molecule and single-particle sensitivities. Combined single-molecule spectroscopy and electrochemical atomic force microscopy approaches are unique for heterogeneous and complex interfacial electron transfer systems because the static andmore » dynamic inhomogeneities can be identified and characterized by studying one molecule at a specific nanoscale surface site at a time. The goal of our project is to integrate and apply these spectroscopic imaging and topographic scanning techniques to measure the energy flow and electron flow between molecules and substrate surfaces as a function of surface site geometry and molecular structure. We have been primarily focusing on studying interfacial electron transfer under ambient condition and electrolyte solution involving both single crystal and colloidal TiO 2 and related substrates. The resulting molecular level understanding of the fundamental interfacial electron transfer processes will be important for developing efficient light harvesting systems and broadly applicable to problems in fundamental chemistry and physics. We have made significant advancement on deciphering the underlying mechanism of the complex and inhomogeneous interfacial electron transfer dynamics in dyesensitized TiO 2 nanoparticle systems that strongly involves with and regulated by molecule-surface interactions. We have studied interfacial electron transfer on TiO 2 nanoparticle surfaces by using ultrafast single-molecule spectroscopy and electrochemical AFM metal tip scanning microscopy, focusing on understanding the interfacial electron transfer dynamics at specific nanoscale electron transfer sites with high-spatially and temporally resolved topographic-and-spectroscopic characterization at individual molecule basis, characterizing single-molecule rate processes, reaction driving force, and molecule-substrate electronic coupling. One of the most significant characteristics of our new approach is that we are able to interrogate the complex interfacial electron transfer dynamics by actively pin-point energetic manipulation of the surface interaction and electronic couplings, beyond the conventional excitation and observation.« less

A novel methodology to characterize interfacility transfer strategies in a trauma transfer network.

PubMed

Gomez, David; Haas, Barbara; Larsen, Kristian; Alali, Aziz S; MacDonald, Russell D; Singh, Jeffrey M; Tien, Homer; Iwashyna, Theodore J; Rubenfeld, Gordon; Nathens, Avery B

2016-10-01

More than half of severely injured patients are initially transported from the scene of injury to nontrauma centers (NTCs), with many requiring subsequent transfer to trauma center (TC) care. Definitive care in the setting of severe injury is time sensitive. However, transferring severely injured patients from an NTC is a complex process often fraught with delays. Selection of the receiving TC and the mode of interfacility transport both strongly influence total transfer time and are highly amenable to quality improvement initiatives. We analyzed transfer strategies, defined as the pairing of a destination and mode of transport (land vs. rotary wing vs. fixed wing), for severely injured adult patients. Existing transfer strategies at each NTC were derived from trauma registry data. Geographic Information Systems network analysis was used to identify the strategy that minimized transfer times the most as well as alternate strategies (+15 or +30 minutes) for each NTC. Transfer network efficiency was characterized based on optimality and stability. We identified 7,702 severely injured adult patients transferred from 146 NTCs to 9 TCs. Nontrauma centers transferred severely injured patients to a median of 3 (interquartile range, 1-4) different TCs and utilized a median of 4 (interquartile range, 2-6) different transfer strategies. After allowing for the use of alternate transfer strategies, 73.1% of severely injured patients were transported using optimal/alternate strategies, and only 40.4% of NTCs transferred more than 90% of patients using an optimal/alternate transfer strategy. Three quarters (75.5%) of transfers occurred between NTCs and their most common receiving TC. More than a quarter of patients with severe traumatic injuries undergoing interfacility transport to a TC in Ontario are consistently transported using a nonoptimal combination of destination and mode of transport. Our novel analytic approach can be easily adapted to different system configurations and provides actionable data that can be provided to NTCs and other stakeholders. Therapeutic study, level IV.

Developing a framework for transferring knowledge into action: a thematic analysis of the literature

PubMed Central

Ward, Vicky; House, Allan; Hamer, Susan

2010-01-01

Objectives Although there is widespread agreement about the importance of transferring knowledge into action, we still lack high quality information about what works, in which settings and with whom. Whilst there are a large number of models and theories for knowledge transfer interventions, they are untested meaning that their applicability and relevance is largely unknown. This paper describes the development of a conceptual framework of translating knowledge into action and discusses how it can be used for developing a useful model of the knowledge transfer process. Methods A narrative review of the knowledge transfer literature identified 28 different models which explained all or part of the knowledge transfer process. The models were subjected to a thematic analysis to identify individual components and the types of processes used when transferring knowledge into action. The results were used to build a conceptual framework of the process. Results Five common components of the knowledge transfer process were identified: problem identification and communication; knowledge/research development and selection; analysis of context; knowledge transfer activities or interventions; and knowledge/research utilization. We also identified three types of knowledge transfer processes: a linear process; a cyclical process; and a dynamic multidirectional process. From these results a conceptual framework of knowledge transfer was developed. The framework illustrates the five common components of the knowledge transfer process and shows that they are connected via a complex, multidirectional set of interactions. As such the framework allows for the individual components to occur simultaneously or in any given order and to occur more than once during the knowledge transfer process. Conclusion Our framework provides a foundation for gathering evidence from case studies of knowledge transfer interventions. We propose that future empirical work is designed to test and refine the relevant importance and applicability of each of the components in order to build more useful models of knowledge transfer which can serve as a practical checklist for planning or evaluating knowledge transfer activities. PMID:19541874

Mulliken Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical

NASA Astrophysics Data System (ADS)

Rosokha, S. V.; Newton, M. D.; Head-Gordon, M.; Kochi, J. K.

2006-05-01

The paramagnetic [1:1] encounter complex (TCNE)2-rad is established as the important precursor in the kinetics and mechanism of electron-transfer for the self-exchange between tetracyanoethylene acceptor ( TCNE) and its radical-anion as the donor. Spectroscopic observation of the dimeric complex (TCNE)2-rad by its intervalence absorption band at the solvent-dependent wavelength of λIV ˜ 1500 nm facilitates the application of Mulliken-Hush theory which reveals the significant electronic interaction extant between the pair of cofacial TCNE moieties with the sizable coupling of HDA = 1000 cm -1. The transient existence of such an encounter complex provides the critical link in the electron-transfer kinetics by lowering the classical Marcus reorganization barrier by the amount of HDA in this strongly adiabatic system. Ab initio quantum-mechanical methods as applied to independent theoretical computations of both the reorganization energy ( λ) and the electronic coupling element ( HDA) confirm the essential correctness of the Mulliken-Hush formalism for fast electron transfer via strongly coupled donor/acceptor encounter complexes.

Preparation, spectroscopic and structural studies on charge-transfer complexes of 2,9-dimethyl-1,10-phenanthroline with some electron acceptors

NASA Astrophysics Data System (ADS)

Gaballa, Akmal S.; Wagner, Christoph; Teleb, Said M.; Nour, El-Metwally; Elmosallamy, M. A. F.; Kaluđerović, Goran N.; Schmidt, Harry; Steinborn, Dirk

2008-03-01

Charge-transfer (CT) complexes formed in the reactions of 2,9-dimethyl-1,10-phenanthroline (Me 2phen) with some acceptors such as chloranil (Chl), picric acid (HPA) and chloranilic acid (H 2CA) have been studied in the defined solvent at room temperature. Based on elemental analysis and infrared spectra of the solid CT-complexes along with the photometric titration curves for the reactions, obtained data indicate the formation of 1:1 charge-transfer complexes [(Me 2phen)(Chl)] ( 1), [(Me 2phenH)(PA)] ( 2) and [(Me 2phenH)(HCA)] ( 3), respectively, was proposed. In the three complexes, infrared and 1H NMR spectroscopic data indicate a charge-transfer interaction and as far as complexes 2 and 3 are concerned this interaction is associated with a hydrogen bonding. The formation constants for the complexes ( KC) were shown to be dependent upon the nature of the electron acceptors used. The X-ray structure of complex 3 indicate the formation of dimeric units [Me 2phenH] 2[(HCA) 2] in which the two anions (HCA) - are connected by two O-H⋯O hydrogen bonds whereas the cations and anions are joined together by strong three-center (bifurcated) N-H⋯O hydrogen bonds. Furthermore, the cations are arranged in a π-π stacking.

The Dopamine Prediction Error: Contributions to Associative Models of Reward Learning

PubMed Central

Nasser, Helen M.; Calu, Donna J.; Schoenbaum, Geoffrey; Sharpe, Melissa J.

2017-01-01

Phasic activity of midbrain dopamine neurons is currently thought to encapsulate the prediction-error signal described in Sutton and Barto’s (1981) model-free reinforcement learning algorithm. This phasic signal is thought to contain information about the quantitative value of reward, which transfers to the reward-predictive cue after learning. This is argued to endow the reward-predictive cue with the value inherent in the reward, motivating behavior toward cues signaling the presence of reward. Yet theoretical and empirical research has implicated prediction-error signaling in learning that extends far beyond a transfer of quantitative value to a reward-predictive cue. Here, we review the research which demonstrates the complexity of how dopaminergic prediction errors facilitate learning. After briefly discussing the literature demonstrating that phasic dopaminergic signals can act in the manner described by Sutton and Barto (1981), we consider how these signals may also influence attentional processing across multiple attentional systems in distinct brain circuits. Then, we discuss how prediction errors encode and promote the development of context-specific associations between cues and rewards. Finally, we consider recent evidence that shows dopaminergic activity contains information about causal relationships between cues and rewards that reflect information garnered from rich associative models of the world that can be adapted in the absence of direct experience. In discussing this research we hope to support the expansion of how dopaminergic prediction errors are thought to contribute to the learning process beyond the traditional concept of transferring quantitative value. PMID:28275359

Informal Care and Inter-vivos Transfers: Results from the National Longitudinal Survey of Mature Women

PubMed Central

Norton, Edward C.; Nicholas, Lauren H.; Huang, Sean Sheng-Hsiu

2013-01-01

Informal care is the largest source of long-term care for elderly, surpassing home health care and nursing home care. By definition, informal care is unpaid. It remains a puzzle why so many adult children give freely of their time. Transfers of time to the older generation may be balanced by financial transfers going to the younger generation. This leads to the question of whether informal care and inter-vivos transfers are causally related. We analyze data from the 1999 and 2003 waves of National Longitudinal Survey of Mature Women. We examine whether the elderly parents give more inter-vivos monetary transfers to adult children who provide informal care, by examining both the extensive and intensive margins of financial transfers and of informal care. We find statistically significant results that a child who provides informal care is more likely to receive inter-vivos transfers than a sibling who does not. If a child does provide care, there is no statistically significant effect on the amount of the transfer. PMID:25285181

Low-temperature fabrication of alkali metal-organic charge transfer complexes on cotton textile for optoelectronics and gas sensing.

PubMed

Ramanathan, Rajesh; Walia, Sumeet; Kandjani, Ahmad Esmaielzadeh; Balendran, Sivacarendran; Mohammadtaheri, Mahsa; Bhargava, Suresh Kumar; Kalantar-zadeh, Kourosh; Bansal, Vipul

2015-02-03

A generalized low-temperature approach for fabricating high aspect ratio nanorod arrays of alkali metal-TCNQ (7,7,8,8-tetracyanoquinodimethane) charge transfer complexes at 140 °C is demonstrated. This facile approach overcomes the current limitation associated with fabrication of alkali metal-TCNQ complexes that are based on physical vapor deposition processes and typically require an excess of 800 °C. The compatibility of soft substrates with the proposed low-temperature route allows direct fabrication of NaTCNQ and LiTCNQ nanoarrays on individual cotton threads interwoven within the 3D matrix of textiles. The applicability of these textile-supported TCNQ-based organic charge transfer complexes toward optoelectronics and gas sensing applications is established.

Science in the Public Sphere: Greater Sage-grouse Conservation Planning from a Transdisciplinary Perspective

USGS Publications Warehouse

Torregrosa, Alicia; Casazza, Michael L.; Caldwell, Margaret R.; Mathiasmeier, Teresa A.; Morgan, Peter M.; Overton, Cory T.

2010-01-01

Integration of scientific data and adaptive management techniques is critical to the success of species conservation, however, there are uncertainties about effective methods of knowledge exchange between scientists and decisionmakers. The conservation planning and implementation process for Greater Sage-grouse (Centrocercus urophasianus; ) in the Mono Basin, Calif. region, was used as a case study to observe the exchange of scientific information among stakeholders with differing perspectives; resource manager, scientist, public official, rancher, and others. The collaborative development of a risk-simulation model was explored as a tool to transfer knowledge between stakeholders and inform conservation planning and management decisions. Observations compiled using a transdisciplinary approach were used to compare the exchange of information during the collaborative model development and more traditional interactions such as scientist-led presentations at stakeholder meetings. Lack of congruence around knowledge needs and prioritization led to insufficient commitment to completely implement the risk-simulation model. Ethnographic analysis of the case study suggests that further application of epistemic community theory, which posits a strong boundary condition on knowledge transfer, could help support application of risk simulation models in conservation-planning efforts within similarly complex social and bureaucratic landscapes.

Information transfer in community structured multiplex networks

NASA Astrophysics Data System (ADS)

Solé Ribalta, Albert; Granell, Clara; Gómez, Sergio; Arenas, Alex

2015-08-01

The study of complex networks that account for different types of interactions has become a subject of interest in the last few years, specially because its representational power in the description of users interactions in diverse online social platforms (Facebook, Twitter, Instagram, etc.). The mathematical description of these interacting networks has been coined under the name of multilayer networks, where each layer accounts for a type of interaction. It has been shown that diffusive processes on top of these networks present a phenomenology that cannot be explained by the naive superposition of single layer diffusive phenomena but require the whole structure of interconnected layers. Nevertheless, the description of diffusive phenomena on multilayer networks has obviated the fact that social networks have strong mesoscopic structure represented by different communities of individuals driven by common interests, or any other social aspect. In this work, we study the transfer of information in multilayer networks with community structure. The final goal is to understand and quantify, if the existence of well-defined community structure at the level of individual layers, together with the multilayer structure of the whole network, enhances or deteriorates the diffusion of packets of information.

ARTICLES: Microwave Assisted Synthesis of a New Triplet Iridium(III) Pyrazine Complex

NASA Astrophysics Data System (ADS)

Wu, Qiu-hua; Wang, Chuan-hong; Song, Xi-ming; Zhang, Guo-lin

2010-06-01

A new cyclometalated iridium(III) complex Ir(DPP)3 (DPP = 2,3-diphenylpyrazine) was prepared by reaction of DPP with iridium trichloride hydrate under microwave irradiation. The structure of the complex was confirmed by elemental analysis, 1H NMR, and mass spectroscopy. The UV-Vis absorption and photoluminescent properties of the complex were investigated. The complex shows strong 1MLCT (singlet metal to ligand charge-transfer) and 3MLCT (triplet metal to ligand charge-transfer) absorption at 382 and 504 nm, respectively. The complex also shows strong photoluminescence at 573 nm at room temperature. These results suggest the complex to be a promising phosphorescent material.

Examining the motivators of training transfer in an enterprise systems context

NASA Astrophysics Data System (ADS)

Arasanmi, Chris Niyi; Wang, William Yu Chung; Singh, Harminder

2017-09-01

Enterprise systems (ES) are large software packages that have been widely adopted, but are complex to deploy. One way to obtain more value from them is to train end-users. However, little is known about the effectiveness of ES training. This study examines post-training behaviour in the ES environment through the concept of training transfer and the theoretical framework of self-determination theory. It proposes that end-users' computer self-efficacy (CSE) and mastery orientation (MO), as well as the perceived ease-of-use (PEOU) of a system, influence their motivation to transfer the skills they have gained during training to their work environment and to use the system. Data was collected from 170 ES end-users, who had previously attended ES training, through a survey. Partial least squares modelling was used to analyse the data, and all of the hypotheses were supported. This study is among the first few studies that investigate the more distal impact of information systems training.

The transfer of East Coast fever immunisation to veterinary paraprofessionals in Zambia.

PubMed

Marcotty, T; Chaka, G; Brandt, J; Berkvens, D; Thys, E; Mulumba, M; Mataa, L; Van den Bossche, P

2008-12-01

In eastern Zambia, immunisation by 'infection and treatment' is the main method used to control East Coast fever, an acute and lethal cattle disease. This service, which requires a stringent cold chain, used to be free of charge. When a minimal user fee was introduced, attendance dropped drastically. Consequently, this complex immunisation programme was transferred to veterinary paraprofessionals working on their own account, with the aim of boosting a more sustainable distribution of vaccine. Paraprofessionals were provided with a motorbike and the required specific equipment, but fuel and drugs were at their expenses. The paraprofessionals recovered their costs, with a profit margin, by charging the cattle owners for immunisation. The reasons for the successful transfer of immunisation to paraprofessionals (despite the maintenance of a fee) are attributed mainly to the absence of information asymmetry between the paraprofessional and the livestock owner, the appreciable level of effort of the paraprofessionals and the verifiable outcome of the service provided.

Combining Modeling and Gaming for Predictive Analytics

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

Riensche, Roderick M.; Whitney, Paul D.

2012-08-22

Many of our most significant challenges involve people. While human behavior has long been studied, there are recent advances in computational modeling of human behavior. With advances in computational capabilities come increases in the volume and complexity of data that humans must understand in order to make sense of and capitalize on these modeling advances. Ultimately, models represent an encapsulation of human knowledge. One inherent challenge in modeling is efficient and accurate transfer of knowledge from humans to models, and subsequent retrieval. The simulated real-world environment of games presents one avenue for these knowledge transfers. In this paper we describemore » our approach of combining modeling and gaming disciplines to develop predictive capabilities, using formal models to inform game development, and using games to provide data for modeling.« less

Invite Everyone in the Conversation about Our Common Future

NASA Astrophysics Data System (ADS)

Taddei, Francois

Major evolutionary transitions have been described by J. Maynard Smith and E. Szathmary. In this nice synthesis of the history of life, the story ends with the invention of human language. In his book Sapiens, Yuval Harari starts exactly there and summarizes the historical transitions from that point on. If one looks at the complex transitions described by evolutionary biologists and historians one can see that some of those that had the most impact were transitions where the acquisition, analysis, evolution, replication, storage, transfer, and integration of information evolved together with new ways for these information to lead to evolving actions. When we see the technological developments of today that impact simultaneously all these dimensions of information, one is tempted to ask if we are not undergoing a historical and even evolutionary transition. Interestingly, we have the ability to become aware of this very transition, a situation that was not present when the first cells evolved for instance. This awareness may be combined with our understanding of complex systems and the previous transitions to help us make individual and collective choices that may impact our common future...

British Columbia Transfer Guide, 2002-2003: The Official Guide to Post-Secondary Credit Transfer in B.C.

ERIC Educational Resources Information Center

British Columbia Council on Admissions and Transfer, Vancouver.

This transfer 2002-2003 transfer guide for the province of British Columbia offers detailed information for college transfer students. The guide documents provincial transfer policy and process, as well as offering specific transfer information for some institutions. It is suggested that it be used in conjunction with the Online Transfer Guide and…

Engineering planetary lasers for interstellar communication

NASA Technical Reports Server (NTRS)

Sherwood, Brent; Mumma, Michael J.; Donaldson, Bruce K.

1992-01-01

Spacefaring skills evolved in the twenty-first century will enable missions of unprecedented complexity. One such elaborate project might be to develop tools for efficient interstellar data transfer. Informational links to other star systems would facilitate eventual human expansion beyond our solar system, as well as intercourse with potential extraterrestrial intelligence. This paper reports the major findings of a 600-page, 3-year, NASA-funded study examining in quantitative detail the requirements, some seemingly feasible methods, and implications of achieving reliable extrasolar communications.

Determining Protein Complex Structures Based on a Bayesian Model of in Vivo Förster Resonance Energy Transfer (FRET) Data*

PubMed Central

Bonomi, Massimiliano; Pellarin, Riccardo; Kim, Seung Joong; Russel, Daniel; Sundin, Bryan A.; Riffle, Michael; Jaschob, Daniel; Ramsden, Richard; Davis, Trisha N.; Muller, Eric G. D.; Sali, Andrej

2014-01-01

The use of in vivo Förster resonance energy transfer (FRET) data to determine the molecular architecture of a protein complex in living cells is challenging due to data sparseness, sample heterogeneity, signal contributions from multiple donors and acceptors, unequal fluorophore brightness, photobleaching, flexibility of the linker connecting the fluorophore to the tagged protein, and spectral cross-talk. We addressed these challenges by using a Bayesian approach that produces the posterior probability of a model, given the input data. The posterior probability is defined as a function of the dependence of our FRET metric FRETR on a structure (forward model), a model of noise in the data, as well as prior information about the structure, relative populations of distinct states in the sample, forward model parameters, and data noise. The forward model was validated against kinetic Monte Carlo simulations and in vivo experimental data collected on nine systems of known structure. In addition, our Bayesian approach was validated by a benchmark of 16 protein complexes of known structure. Given the structures of each subunit of the complexes, models were computed from synthetic FRETR data with a distance root-mean-squared deviation error of 14 to 17 Å. The approach is implemented in the open-source Integrative Modeling Platform, allowing us to determine macromolecular structures through a combination of in vivo FRETR data and data from other sources, such as electron microscopy and chemical cross-linking. PMID:25139910

Short-term Music Training Enhances Complex, Distributed Neural Communication during Music and Linguistic Tasks

PubMed Central

Carpentier, Sarah M.; Moreno, Sylvain; McIntosh, Anthony R.

2016-01-01

Musical training is frequently associated with benefits to linguistic abilities, and recent focus has been placed on possible benefits of bilingualism to lifelong executive functions; however, the neural mechanisms for such effects are unclear. The aim of this study was to gain better understanding of the whole-brain functional effects of music and second-language training that could support such previously observed cognitive transfer effects. We conducted a 28-day longitudinal study of monolingual English-speaking 4- to 6-year-old children randomly selected to receive daily music or French language training, excluding weekends. Children completed passive EEG music note and French vowel auditory oddball detection tasks before and after training. Brain signal complexity was measured on source waveforms at multiple temporal scales as an index of neural information processing and network communication load. Comparing pretraining with posttraining, musical training was associated with increased EEG complexity at coarse temporal scales during the music and French vowel tasks in widely distributed cortical regions. Conversely, very minimal decreases in complexity at fine scales and trends toward coarse-scale increases were displayed after French training during the tasks. Spectral analysis failed to distinguish between training types and found overall theta (3.5–7.5 Hz) power increases after all training forms, with spatially fewer decreases in power at higher frequencies (>10 Hz). These findings demonstrate that musical training increased diversity of brain network states to support domain-specific music skill acquisition and music-to-language transfer effects. PMID:27243611

Short-term Music Training Enhances Complex, Distributed Neural Communication during Music and Linguistic Tasks.

PubMed

Carpentier, Sarah M; Moreno, Sylvain; McIntosh, Anthony R

2016-10-01

Musical training is frequently associated with benefits to linguistic abilities, and recent focus has been placed on possible benefits of bilingualism to lifelong executive functions; however, the neural mechanisms for such effects are unclear. The aim of this study was to gain better understanding of the whole-brain functional effects of music and second-language training that could support such previously observed cognitive transfer effects. We conducted a 28-day longitudinal study of monolingual English-speaking 4- to 6-year-old children randomly selected to receive daily music or French language training, excluding weekends. Children completed passive EEG music note and French vowel auditory oddball detection tasks before and after training. Brain signal complexity was measured on source waveforms at multiple temporal scales as an index of neural information processing and network communication load. Comparing pretraining with posttraining, musical training was associated with increased EEG complexity at coarse temporal scales during the music and French vowel tasks in widely distributed cortical regions. Conversely, very minimal decreases in complexity at fine scales and trends toward coarse-scale increases were displayed after French training during the tasks. Spectral analysis failed to distinguish between training types and found overall theta (3.5-7.5 Hz) power increases after all training forms, with spatially fewer decreases in power at higher frequencies (>10 Hz). These findings demonstrate that musical training increased diversity of brain network states to support domain-specific music skill acquisition and music-to-language transfer effects.

Structure-function insights into direct lipid transfer between membranes by Mmm1-Mdm12 of ERMES.

PubMed

Kawano, Shin; Tamura, Yasushi; Kojima, Rieko; Bala, Siqin; Asai, Eri; Michel, Agnès H; Kornmann, Benoît; Riezman, Isabelle; Riezman, Howard; Sakae, Yoshitake; Okamoto, Yuko; Endo, Toshiya

2018-03-05

The endoplasmic reticulum (ER)-mitochondrial encounter structure (ERMES) physically links the membranes of the ER and mitochondria in yeast. Although the ER and mitochondria cooperate to synthesize glycerophospholipids, whether ERMES directly facilitates the lipid exchange between the two organelles remains controversial. Here, we compared the x-ray structures of an ERMES subunit Mdm12 from Kluyveromyces lactis with that of Mdm12 from Saccharomyces cerevisiae and found that both Mdm12 proteins possess a hydrophobic pocket for phospholipid binding. However in vitro lipid transfer assays showed that Mdm12 alone or an Mmm1 (another ERMES subunit) fusion protein exhibited only a weak lipid transfer activity between liposomes. In contrast, Mdm12 in a complex with Mmm1 mediated efficient lipid transfer between liposomes. Mutations in Mmm1 or Mdm12 impaired the lipid transfer activities of the Mdm12-Mmm1 complex and furthermore caused defective phosphatidylserine transport from the ER to mitochondrial membranes via ERMES in vitro. Therefore, the Mmm1-Mdm12 complex functions as a minimal unit that mediates lipid transfer between membranes. © 2018 Kawano et al.

Metal complex-based electron-transfer mediators in dye-sensitized solar cells

DOEpatents

Elliott, C. Michael; Sapp, Shawn A.; Bignozzi, Carlo Alberto; Contado, Cristiano; Caramori, Stefano

2006-03-28

This present invention provides a metal-ligand complex and methods for using and preparing the same. In particular, the metal-ligand complex of the present invention is of the formula: L.sub.a-M-X.sub.b where L, M, X, a, and b are those define herein. The metal-ligand complexes of the present invention are useful in a variety of applications including as electron-transfer mediators in dye-sensitized solar cells and related photoelectrochromic devices.

Global-to-local policy transfer in the introduction of new molecular tuberculosis diagnostics in South Africa.

PubMed

Colvin, C J; Leon, N; Wills, C; van Niekerk, M; Bissell, K; Naidoo, P

2015-11-01

Lack of innovation in diagnostics has contributed to tuberculosis (TB) remaining a global health challenge. It is critical to understand how new diagnostic technologies are translated into policies and how these are implemented. To examine policy transfer for two rapid molecular diagnostic tests, GenoType(®) MDRTBplus and Xpert(®) MTB/RIF, to understand policy development, uptake and implementation in South Africa. A policy transfer analysis framework integrating the key dimensions of policy transfer into one coherent model was used. Two phases of key informant interviews were undertaken with a wide range of stakeholders. Both tests were developed through innovative partnerships and responded to urgent public health needs. GenoType was introduced through a process that was more inclusive than that for Xpert. National policy and planning processes were opaque for both tests. Their implementation, maintenance and expansion suffered from poor communication and coordination, insufficient attention to resource implications, technical challenges and a lack of broader health systems thinking. Our analysis identified the risks and benefits of partnerships for technological innovation, the complex intersections between global and national actors and the impact of health systems on policy transfer, and the risks of rescue- and technology-focused thinking in addressing public health challenges.

A general strategy for hybrid thin film fabrication and transfer onto arbitrary substrates.

PubMed

Zhang, Yong; Magan, John J; Blau, Werner J

2014-04-28

The development of thin film-based structures/devices often requires thin films to be transferred onto arbitrary substrates/surfaces. Controllable and non-destructive transfer method, although highly desired, remains quite challenging. Here we report a general method for fabrication and transfer of hybrid (ultra)thin films. The proposed solution-based in-situ transfer method shows not only its robust ability for thin film transfer onto arbitrary substrates but also its highly controlled and non-destructive characteristic. With a hole structure as the support, fully-stretched free-standing thin film is prepared. The successful transfer to a curved surface demonstrates the possibility for production of thin film-coated complex optical components. Ultrathin (35 nm) hybrid film transferred onto PET (50 μm thick) shows high transparency (>90% in visible range), conductivity (1.54 × 10(4) S/m), and flexibility (radius of curvature down to mm scale). The reported transfer method would provide a powerful route towards complex thin film-based structures/devices.

A General Strategy for Hybrid Thin Film Fabrication and Transfer onto Arbitrary Substrates

PubMed Central

Zhang, Yong; Magan, John J.; Blau, Werner J.

2014-01-01

The development of thin film-based structures/devices often requires thin films to be transferred onto arbitrary substrates/surfaces. Controllable and non-destructive transfer method, although highly desired, remains quite challenging. Here we report a general method for fabrication and transfer of hybrid (ultra)thin films. The proposed solution-based in-situ transfer method shows not only its robust ability for thin film transfer onto arbitrary substrates but also its highly controlled and non-destructive characteristic. With a hole structure as the support, fully-stretched free-standing thin film is prepared. The successful transfer to a curved surface demonstrates the possibility for production of thin film-coated complex optical components. Ultrathin (35 nm) hybrid film transferred onto PET (50 μm thick) shows high transparency (>90% in visible range), conductivity (1.54 × 104 S/m), and flexibility (radius of curvature down to mm scale). The reported transfer method would provide a powerful route towards complex thin film-based structures/devices. PMID:24769689

Resolving the excited state equilibrium of peridinin in solution.

PubMed

Papagiannakis, Emmanouil; Larsen, Delmar S; van Stokkum, Ivo H M; Vengris, Mikas; Hiller, Roger G; van Grondelle, Rienk

2004-12-14

The carotenoid peridinin is abundant in the biosphere, as it is the main pigment bound by the light-harvesting complexes of dinoflagellates, where it collects blue and green sunlight and transfers energy to chlorophyll a with high efficiency. Its molecular structure is particularly complex, giving rise to an intricate excited state manifold, which includes a state with charge-transfer character. To disentangle the excited states of peridinin and understand their function in vivo, we applied dispersed pump-probe and pump-dump-probe spectroscopy. The preferential depletion of population from the intramolecular charge transfer state by the dump pulse demonstrates that the S(1) and this charge transfer state are distinct entities. The ensuing dump-induced dynamics illustrates the equilibration of the two states which occurs on the time scale of a few picoseconds. Additionally, the dump pulse populates a short-lived ground state intermediate, which is suggestive of a complex relaxation pathway, probably including structural reorientation or solvation of the ground state. These findings indicate that the unique intramolecular charge transfer state of peridinin is an efficient energy donor to chlorophyll a in the peridinin-chlorophyll-protein complex and thus plays a significant role in global light harvesting.

Spectroscopic characterization of charge-transfer complexes of morpholine with chloranilic and picric acids in organic media: crystal structure of bis(morpholinium 2,4,6-trinitrocyclohexanolate).

PubMed

Refat, Moamen S; El-Zayat, Lamia A; Yeşilel, Okan Zafer

2010-02-01

Electron donor-acceptor interaction of morpholine (morp) with chloranilic acid (cla) and picric acid (pa) as pi-acceptors was investigated spectrophotometrically and found to form stable charge-transfer (CT) complexes (n-pi*) of [(Hmorp)(2)(cla)] and [(Hmorp)(pa)](2). The donor site involved in CT interaction is morpholine nitrogen. These complexes are easily synthesized from the reaction of morp with cla and pa within MeOH and CHCl(3) solvents, respectively. (1)HNMR, IR, elemental analyses, and UV-vis techniques characterize the two morpholinium charge-transfer complexes. Benesi-Hildebrand and its modification methods were applied to the determination of association constant (K), molar extinction coefficient (epsilon). The X-ray crystal structure was carried out for the interpretation the predict structure of the [(Hmorp)(pa)](2) complex. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Spectroscopic characterization of charge-transfer complexes of morpholine with chloranilic and picric acids in organic media: Crystal structure of bis(morpholinium 2,4,6-trinitrocyclohexanolate)

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; El-Zayat, Lamia A.; Yeşilel, Okan Zafer

2010-02-01

Electron donor-acceptor interaction of morpholine (morp) with chloranilic acid (cla) and picric acid (pa) as π-acceptors was investigated spectrophotometrically and found to form stable charge-transfer (CT) complexes (n-π*) of [(Hmorp) 2(cla)] and [(Hmorp)(pa)] 2. The donor site involved in CT interaction is morpholine nitrogen. These complexes are easily synthesized from the reaction of morp with cla and pa within MeOH and CHCl 3 solvents, respectively. 1HNMR, IR, elemental analyses, and UV-vis techniques characterize the two morpholinium charge-transfer complexes. Benesi-Hildebrand and its modification methods were applied to the determination of association constant ( K), molar extinction coefficient ( ɛ). The X-ray crystal structure was carried out for the interpretation the predict structure of the [(Hmorp)(pa)] 2 complex.

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Fundamental mechanisms that influence the estimate of heat transfer to gas turbine blades

NASA Technical Reports Server (NTRS)

Graham, R. W.

1979-01-01

Estimates of the heat transfer from the gas to stationary (vanes) or rotating blades poses a major uncertainty due to the complexity of the heat transfer processes. The gas flow through these blade rows is three dimensional with complex secondary viscous flow patterns that interact with the endwalls and blade surfaces. In addition, upstream disturbances, stagnation flow, curvature effects, and flow acceleration complicate the thermal transport mechanisms in the boundary layers. Some of these fundamental heat transfer effects are discussed. The chief purpose of the discussion is to acquaint those in the heat transfer community, not directly involved in gas turbines, of the seriousness of the problem and to recommend some basic research that would improve the capability for predicting gas-side heat transfer on turbine blades and vanes.

Simulating imaging spectrometer data of a mixed old-growth forest: A parameterization of a 3D radiative transfer model based on airborne and terrestrial laser scanning

NASA Astrophysics Data System (ADS)

Schneider, F. D.; Leiterer, R.; Morsdorf, F.; Gastellu-Etchegorry, J.; Lauret, N.; Pfeifer, N.; Schaepman, M. E.

2013-12-01

Remote sensing offers unique potential to study forest ecosystems by providing spatially and temporally distributed information that can be linked with key biophysical and biochemical variables. The estimation of biochemical constituents of leaves from remotely sensed data is of high interest revealing insight on photosynthetic processes, plant health, plant functional types, and speciation. However, the scaling of observations at the canopy level to the leaf level or vice versa is not trivial due to the structural complexity of forests. Thus, a common solution for scaling spectral information is the use of physically-based radiative transfer models. The discrete anisotropic radiative transfer model (DART), being one of the most complete coupled canopy-atmosphere 3D radiative transfer models, was parameterized based on airborne and in-situ measurements. At-sensor radiances were simulated and compared with measurements from an airborne imaging spectrometer. The study was performed on the Laegern site, a temperate mixed forest characterized by steep slopes, a heterogeneous spectral background, and deciduous and coniferous trees at different development stages (dominated by beech trees; 47°28'42.0' N, 8°21'51.8' E, 682 m asl, Switzerland). It is one of the few studies conducted on an old-growth forest. Particularly the 3D modeling of the complex canopy architecture is crucial to model the interaction of photons with the vegetation canopy and its background. Thus, we developed two forest reconstruction approaches: 1) based on a voxel grid, and 2) based on individual tree detection. Both methods are transferable to various forest ecosystems and applicable at scales between plot and landscape. Our results show that the newly developed voxel grid approach is favorable over a parameterization based on individual trees. In comparison to the actual imaging spectrometer data, the simulated images exhibit very similar spatial patterns, whereas absolute radiance values are partially differing depending on the respective wavelength. We conclude that our proposed method provides a representation of the 3D radiative regime within old-growth forests that is suitable for simulating most spectral and spatial features of imaging spectrometer data. It indicates the potential of simulating future Earth observation missions, such as ESA's Sentinel-2. However, the high spectral variability of leaf optical properties among species has to be addressed in future radiative transfer modeling. The results further reveal that research emphasis has to be put on the accurate parameterization of small-scale structures, such as the clumping of needles into shoots or the distribution of leaf angles.

[Three dimensional mathematical model of tooth for finite element analysis].

PubMed

Puskar, Tatjana; Vasiljević, Darko; Marković, Dubravka; Jevremović, Danimir; Pantelić, Dejan; Savić-Sević, Svetlana; Murić, Branka

2010-01-01

The mathematical model of the abutment tooth is the starting point of the finite element analysis of stress and deformation of dental structures. The simplest and easiest way is to form a model according to the literature data of dimensions and morphological characteristics of teeth. Our method is based on forming 3D models using standard geometrical forms (objects) in programmes for solid modeling. Forming the mathematical model of abutment of the second upper premolar for finite element analysis of stress and deformation of dental structures. The abutment tooth has a form of a complex geometric object. It is suitable for modeling in programs for solid modeling SolidWorks. After analysing the literature data about the morphological characteristics of teeth, we started the modeling dividing the tooth (complex geometric body) into simple geometric bodies (cylinder, cone, pyramid,...). Connecting simple geometric bodies together or substricting bodies from the basic body, we formed complex geometric body, tooth. The model is then transferred into Abaqus, a computational programme for finite element analysis. Transferring the data was done by standard file format for transferring 3D models ACIS SAT. Using the programme for solid modeling SolidWorks, we developed three models of abutment of the second maxillary premolar: the model of the intact abutment, the model of the endodontically treated tooth with two remaining cavity walls and the model of the endodontically treated tooth with two remaining walls and inserted post. Mathematical models of the abutment made according to the literature data are very similar with the real abutment and the simplifications are minimal. These models enable calculations of stress and deformation of the dental structures. The finite element analysis provides useful information in understanding biomechanical problems and gives guidance for clinical research.

Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes

PubMed Central

Cobar, Erika A.; Khaliullin, Rustam Z.; Bergman, Robert G.; Head-Gordon, Martin

2007-01-01

Metal–alkane binding energies have been calculated for [CpRe(CO)2](alkane) and [(CO)2M(C5H4)CC(C5H4)M(CO)2](alkane), where M = Re or Mn. Calculated binding energies were found to increase with the number of metal–alkane interaction sites. In all cases examined, the manganese–alkane binding energies were predicted to be significantly lower than those for the analogous rhenium–alkane complexes. The metal (Mn or Re)–alkane interaction was predicted to be primarily one of charge transfer, both from the alkane to the metal complex (70–80% of total charge transfer) and from the metal complex to the alkane (20–30% of the total charge transfer). PMID:17442751

On vibrational circular dichroism chirality transfer in electron donor-acceptor complexes: a prediction for the quinine···BF3 system.

PubMed

Rode, Joanna E; Jamróz, Michał H; Dobrowolski, Jan Cz; Sadlej, Joanna

2012-08-02

Vibrational circular dichroism (VCD) chirality transfer occurs when an achiral molecule interacts with a chiral one and becomes VCD-active. Unlike for H-bonds, for organic electron donor-acceptor (EDA) complexes this phenomenon remains almost unknown. Here, the VCD chirality transfer from chiral quinine to achiral BF3 is studied at the B3LYP/aug-cc-pVDZ level. Accessibility of four quinine electron donor sites changes with conformation. Therefore, the quinine conformational landscape was explored and a considerable agreement between X-ray and the most stable conformer geometries was achieved. The BF3 complex through the aliphatic quinuclidine N atom is definitely dominating and is predicted to be easily recognizable in the VCD spectrum. Out of several VCD chirality transfer modes, the ν(s)(BF3) mode, the most intense in the entire VCD spectrum, satisfies the VCD mode robustness criterion and can be used for monitoring the chirality transfer phenomenon in quinine···BF3 system.

Photochromic molecules as building blocks for molecular electronics.

PubMed

Peter, Belser

2010-01-01

Energy and electron transfer processes can be easily induced by a photonic excitation of a donor metal complex ([Ru(bpy)3]2), which is connected via a wire-type molecular fragment to an acceptor metal complex ([Os(bpy)3]2+). The rate constant for the transfer process can be determined by emission measurements of the two connected metal complexes. The system can be modified by incorporation of a switching unit or an interrupter into the wire, influencing the transfer process. Such a molecular device corresponds to an interrupter, mimic the same function applied in molecular electronics. We have used organic switches, which show photochromic properties. By irradiation with light of different wavelengths, the switch changes its functionality by a photochemical reaction from an OFF- to an ON-state and vice versa. The ON- respectively OFF-state is manifested by a color change but also in different conductivity properties for energy and electron transfer processes. Therefore, the mentioned molecular device can work as a simple interrupter, controlling the rate of the transfer processes.

75 FR 43536 - Agency Information Collection Activities: Permit To Transfer Containers to a Container Station

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-26

... Activities: Permit To Transfer Containers to a Container Station AGENCY: U.S. Customs and Border Protection... Transfer Containers to a Container Station. This is a proposed extension of an information collection that... other technological techniques or other forms of information. Title: Permit to Transfer Containers to a...

75 FR 26268 - Agency Information Collection Activities: Permit To Transfer Containers to a Container Station

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-11

... Activities: Permit To Transfer Containers to a Container Station AGENCY: U.S. Customs and Border Protection... information collection requirement concerning the: Permit to Transfer Containers to a Container Station. This... information collection: Title: Permit to Transfer Containers to a Container Station. OMB Number: 1651-0049...

77 FR 34127 - Financial Management Service; Proposed Collection of Information: Electronic Transfer Account...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-08

... Information: Electronic Transfer Account (ETA) Financial Agency Agreement AGENCY: Financial Management Service... of information described below: Title: Electronic Transfer Account (ETA) Financial Agency Agreement... public and other Federal agencies to take this opportunity to comment on a continuing information...

Information to Change the World--Fulfilling the Information Needs of Technology Transfer.

ERIC Educational Resources Information Center

Duberman, Josh; Zeller, Martin

1996-01-01

Provides an introduction to fulfilling the information needs of technology transfer. Highlights include a definition of technology transfer; government and university involvement; industry's role; publishers; an annotated list of information sources and contacts; technology assessment, including patent searching, competitive intelligence, and…

28 CFR 22.26 - Requests for transfer of information.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 28 Judicial Administration 1 2011-07-01 2011-07-01 false Requests for transfer of information. 22.26 Section 22.26 Judicial Administration DEPARTMENT OF JUSTICE CONFIDENTIALITY OF IDENTIFIABLE RESEARCH AND STATISTICAL INFORMATION § 22.26 Requests for transfer of information. (a) Requests for...

28 CFR 22.26 - Requests for transfer of information.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Requests for transfer of information. 22.26 Section 22.26 Judicial Administration DEPARTMENT OF JUSTICE CONFIDENTIALITY OF IDENTIFIABLE RESEARCH AND STATISTICAL INFORMATION § 22.26 Requests for transfer of information. (a) Requests for...

Synthesis, Photoluminescence Behavior of Green Light Emitting Tb(III) Complexes and Mechanistic Investigation of Energy Transfer Process.

PubMed

Bala, Manju; Kumar, Satish; Devi, Rekha; Khatkar, Avni; Taxak, V B; Boora, Priti; Khatkar, S P

2018-06-04

A series of five new terbium(III) ion complexes with 4,4-difluoro-1-phenylbutane-1,3-dione (HDPBD) and anciliary ligands was synthesized. The composition and properties of complexes were analyzed by elemental analysis, IR, NMR, powder X-ray diffaraction, TG-DTG and photoluminescence spectroscopy. These complexes exhibited ligand sensitized green emission at 546 nm associated with 5 D 4  →  7 F 5 transitions of terbium ion in the emission spectra. The photoluminescence study manifested that the organic ligands act as antenna and facilitate the absorbed energy to emitting levels of Tb(III) ion efficiently. The enhanced luminescence intensity and decay time of ternary C2-C5 complexes observed due to synergistic effect of anciliary ligands. The CIE color coordinates of complexes came under the green region of chromaticity diagram. The mechanistic investigation of intramolecular energy transfer in the complexes was discussed in detail. These terbium(III) complexes can be thrivingly used as one of the green component in light emitting material and in display devices. Graphical Abstract Illustrate the sensitization process of the Tb ion and intramolecular energy transfer process in the Tb 3+ complex.

Structural and spectroscopic characterizations on the charge-transfer interactions of the second generation poly(propylene amine) dendrimers with iodine and picric acid acceptors.

PubMed

El-Sayed, Mohamed Y; Refat, Moamen S

2015-02-25

Herein, this study was focused to get a knowledge about the intermolecular charge transfer complexes between the second generation of poly(propylene amine) dendrimer (PPD2) with picric acid (PA) and iodine (I2) as π and σ-acceptors. The charge-transfer interaction of the PPD2 electron donor and the PA acceptor has been studied in CHCl3. The resulted data refereed to the formation of the new CT-complex with the general formula [(PPD2)(PA)4]. The 1:4 stoichiometry of the reaction was discussed upon the on elemental analysis and photometric titration. On the other hand, the 1:3½ iodine-PPD2 heptaiodide (I7(-)) charge-transfer complex has been studied spectrophotometrically in chloroform at room temperature with general formula [(PPD2)](+)I7(-). The electronic absorption bands of 2I2·I3(-) (I7(-)) are observed at 358 and 294 nm. Raman laser spectrum of the brown solid heptaiodide complex has two clearly vibration bands at 155 and 110 cm(-1) due to symmetric stretching νs(II) outer and inner bonds, respectively. The (1)H NMR spectra and differential scanning calorimetry (DSC) data of PPD2 charge-transfer complexes were discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

Sunlight assisted direct amide formation via a charge-transfer complex.

PubMed

Cohen, Irit; Mishra, Abhaya K; Parvari, Galit; Edrei, Rachel; Dantus, Mauricio; Eichen, Yoav; Szpilman, Alex M

2017-09-12

We report on the use of charge-transfer complexes between amines and carbon tetrachloride, as a novel way to activate the amine for photochemical reactions. This principle is demonstrated in a mild, transition metal free, visible light assisted, dealkylative amide formation from feedstock carboxylic acids and amines. The low absorption coefficient of the complex allows deep light penetration and thus scale up to a gram scale.

Photodissociation of Non-Covalent Peptide-Crown Ether Complexes

PubMed Central

Wilson, Jeffrey J.; Kirkovits, Gregory J.; Sessler, Jonathan L.; Brodbelt, Jennifer S.

2008-01-01

Highly chromogenic 18-crown-6-dipyrrolylquinoxaline coordinates primary amines of peptides, forming non-covalent complexes that can be transferred to the gas phase by electrospray ionization. The appended chromogenic crown ether facilitates efficient energy transfer to the peptide upon ultraviolet irradiation in the gas phase, resulting in diagnostic peptide fragmentation. Collisional activated dissociation (CAD) and infrared multiphoton dissociation (IRMPD) of these non-covalent complexes results only in their disassembly with the charge retained on either the peptide or crown ether, yielding no sequence ions. Upon UV photon absorption the intermolecular energy transfer is facilitated by the fast activation time scale of UVPD (< 10 ns) and by the collectively strong hydrogen bonding between the crown ether and peptide, thus allowing effective transfer of energy to the peptide moiety prior to disruption of the intermolecular hydrogen bonds. PMID:18077179

Optical properties, excitation energy and primary charge transfer in photosystem II: theory meets experiment.

PubMed

Renger, Thomas; Schlodder, Eberhard

2011-01-01

In this review we discuss structure-function relationships of the core complex of photosystem II, as uncovered from analysis of optical spectra of the complex and its subunits. Based on descriptions of optical difference spectra including site directed mutagenesis we propose a revision of the multimer model of the symmetrically arranged reaction center pigments, described by an asymmetric exciton Hamiltonian. Evidence is provided for the location of the triplet state, the identity of the primary electron donor, the localization of the cation and the secondary electron transfer pathway in the reaction center. We also discuss the stationary and time-dependent optical properties of the CP43 and CP47 subunits and the excitation energy transfer and trapping-by-charge-transfer kinetics in the core complex. Copyright © 2011 Elsevier B.V. All rights reserved.

Influence of Proton Acceptors on the Proton-Coupled Electron Transfer Reaction Kinetics of a Ruthenium-Tyrosine Complex.

PubMed

Lennox, J Christian; Dempsey, Jillian L

2017-11-22

A polypyridyl ruthenium complex with fluorinated bipyridine ligands and a covalently bound tyrosine moiety was synthesized, and its photo-induced proton-coupled electron transfer (PCET) reactivity in acetonitrile was investigated with transient absorption spectroscopy. Using flash-quench methodology with methyl viologen as an oxidative quencher, a Ru 3+ species is generated that is capable of initiating the intramolecular PCET oxidation of the tyrosine moiety. Using a series of substituted pyridine bases, the reaction kinetics were found to vary as a function of proton acceptor concentration and identity, with no significant H/D kinetic isotope effect. Through analysis of the kinetics traces and comparison to a control complex without the tyrosine moiety, PCET reactivity was found to proceed through an equilibrium electron transfer followed by proton transfer (ET-PT) pathway in which irreversible deprotonation of the tyrosine radical cation shifts the ET equilibrium, conferring a base dependence on the reaction. Comprehensive kinetics modeling allowed for deconvolution of complex kinetics and determination of rate constants for each elementary step. Across the five pyridine bases explored, spanning a range of 4.2 pK a units, a linear free-energy relationship was found for the proton transfer rate constant with a slope of 0.32. These findings highlight the influence that proton transfer driving force exerts on PCET reaction kinetics.

Extensive domain motion and electron transfer in the human electron transferring flavoprotein.medium chain Acyl-CoA dehydrogenase complex.

PubMed

Toogood, Helen S; van Thiel, Adam; Basran, Jaswir; Sutcliffe, Mike J; Scrutton, Nigel S; Leys, David

2004-07-30

The crystal structure of the human electron transferring flavoprotein (ETF).medium chain acyl-CoA dehydrogenase (MCAD) complex reveals a dual mode of protein-protein interaction, imparting both specificity and promiscuity in the interaction of ETF with a range of structurally distinct primary dehydrogenases. ETF partitions the functions of partner binding and electron transfer between (i) the recognition loop, which acts as a static anchor at the ETF.MCAD interface, and (ii) the highly mobile redox active FAD domain. Together, these enable the FAD domain of ETF to sample a range of conformations, some compatible with fast interprotein electron transfer. Disorders in amino acid or fatty acid catabolism can be attributed to mutations at the protein-protein interface. Crucially, complex formation triggers mobility of the FAD domain, an induced disorder that contrasts with general models of protein-protein interaction by induced fit mechanisms. The subsequent interfacial motion in the MCAD.ETF complex is the basis for the interaction of ETF with structurally diverse protein partners. Solution studies using ETF and MCAD with mutations at the protein-protein interface support this dynamic model and indicate ionic interactions between MCAD Glu(212) and ETF Arg alpha(249) are likely to transiently stabilize productive conformations of the FAD domain leading to enhanced electron transfer rates between both partners.

Transfer research and impact studies program

NASA Technical Reports Server (NTRS)

Freeman, J. E. (Editor)

1975-01-01

Methods developed for stimulating interest in the transfer of NASA-originated technology are described. These include: new information packaging concepts; technology transfer via people transfer; information management systems; data bank operations; and professional communication activities.

Determination of the formation of dark state via depleted spontaneous emission in a complex solvated molecule.

PubMed

Guo, Xunmin; Wang, Sufan; Xia, Andong; Su, Hongmei

2007-07-05

We present a general two-color two-pulse femtosecond pump-dump approach to study the specific population transfer along the reaction coordinate through the higher vibrational energy levels of excited states of a complex solvated molecule via the depleted spontaneous emission. The time-dependent fluorescence depletion provides the correlated dynamical information between the monitored fluorescence state and the SEP "dumped" dark states, and therefore allow us to obtain the dynamics of the formation of the dark states corresponding to the ultrafast photoisomerization processes. The excited-state dynamics of LDS 751 have been investigated as a function of solvent viscosity and solvent polarity, where a cooperative two-step isomerization process is clearly identified within LDS 751 upon excitation.

Programs for transferring data between a relational data base and a finite element structural analysis program

NASA Technical Reports Server (NTRS)

Johnson, S. C.

1982-01-01

An interface system for passing data between a relational information management (RIM) data base complex and engineering analysis language (EAL), a finite element structural analysis program is documented. The interface system, implemented on a CDC Cyber computer, is composed of two FORTRAN programs called RIM2EAL and EAL2RIM. The RIM2EAL reads model definition data from RIM and creates a file of EAL commands to define the model. The EAL2RIM reads model definition and EAL generated analysis data from EAL's data library and stores these data dirctly in a RIM data base. These two interface programs and the format for the RIM data complex are described.

Understanding large multiprotein complexes: applying a multiple allosteric networks model to explain the function of the Mediator transcription complex.

PubMed

Lewis, Brian A

2010-01-15

The regulation of transcription and of many other cellular processes involves large multi-subunit protein complexes. In the context of transcription, it is known that these complexes serve as regulatory platforms that connect activator DNA-binding proteins to a target promoter. However, there is still a lack of understanding regarding the function of these complexes. Why do multi-subunit complexes exist? What is the molecular basis of the function of their constituent subunits, and how are these subunits organized within a complex? What is the reason for physical connections between certain subunits and not others? In this article, I address these issues through a model of network allostery and its application to the eukaryotic RNA polymerase II Mediator transcription complex. The multiple allosteric networks model (MANM) suggests that protein complexes such as Mediator exist not only as physical but also as functional networks of interconnected proteins through which information is transferred from subunit to subunit by the propagation of an allosteric state known as conformational spread. Additionally, there are multiple distinct sub-networks within the Mediator complex that can be defined by their connections to different subunits; these sub-networks have discrete functions that are activated when specific subunits interact with other activator proteins.

Charge-Transfer Complexes and Photochemistry of Ozone with Ferrocene and n-Butylferrocene: A UV-vis Matrix-Isolation Study.

PubMed

Pinelo, Laura F; Kugel, Roger W; Ault, Bruce S

2015-10-15

The reactions of ozone with ferrocene (cp2Fe) and with n-butylferrocene (n-butyl cp2Fe) were studied using matrix isolation, UV-vis spectroscopy, and theoretical calculations. The codeposition of cp2Fe with O3 and of n-butyl cp2Fe with O3 into an argon matrix led to the production of 1:1 charge-transfer complexes with absorptions at 765 and 815 nm, respectively. These absorptions contribute to the green matrix color observed upon initial deposition. The charge-transfer complexes underwent photochemical reactions upon irradiation with red light (λ ≥ 600 nm). Theoretical UV-vis spectra of the charge-transfer complexes and photochemical products were calculated using TD-DFT at the B3LYP/6-311G++(d,2p) level of theory. The calculated UV-vis spectra were in good agreement with the experimental results. MO analysis of these long-wavelength transitions showed them to be n→ π* on the ozone subunit in the complex and indicated that the formation of the charge-transfer complex between ozone and cp2Fe or n-butyl cp2Fe affects how readily the π* orbital on O3 is populated when red light (λ ≥ 600 nm) is absorbed. 1:1 complexes of cp2Fe and n-butyl cp2Fe with O2 were also observed experimentally and calculated theoretically. These results support and enhance previous infrared studies of the mechanism of photooxidation of ferrocene by ozone, a reaction that has considerable significance for the formation of iron oxide thin films for a range of applications.

Selective Co-Encapsulation Inside an M6 L4 Cage.

PubMed

Leenders, Stefan H A M; Becker, René; Kumpulainen, Tatu; de Bruin, Bas; Sawada, Tomohisa; Kato, Taito; Fujita, Makoto; Reek, Joost N H

2016-10-17

There is broad interest in molecular encapsulation as such systems can be utilized to stabilize guests, facilitate reactions inside a cavity, or give rise to energy-transfer processes in a confined space. Detailed understanding of encapsulation events is required to facilitate functional molecular encapsulation. In this contribution, it is demonstrated that Ir and Rh-Cp-type metal complexes can be encapsulated inside a self-assembled M 6 L 4 metallocage only in the presence of an aromatic compound as a second guest. The individual guests are not encapsulated, suggesting that only the pair of guests can fill the void of the cage. Hence, selective co-encapsulation is observed. This principle is demonstrated by co-encapsulation of a variety of combinations of metal complexes and aromatic guests, leading to several ternary complexes. These experiments demonstrate that the efficiency of formation of the ternary complexes depends on the individual components. Moreover, selective exchange of the components is possible, leading to formation of the most favorable complex. Besides the obvious size effect, a charge-transfer interaction may also contribute to this effect. Charge-transfer bands are clearly observed by UV/Vis spectrophotometry. A change in the oxidation potential of the encapsulated electron donor also leads to a shift in the charge-transfer energy bands. As expected, metal complexes with a higher oxidation potential give rise to a higher charge-transfer energy and a larger hypsochromic shift in the UV/Vis spectrum. These subtle energy differences may potentially be used to control the binding and reactivity of the complexes bound in a confined space. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Vacuum Ultraviolet Photoionization of Complex Chemical Systems

DOE PAGES

Kostko, Oleg; Bandyopadhyay, Biswajit; Ahmed, Musahid

2016-02-24

Tunable vacuum ultraviolet (VUV) radiation coupled to mass spectrometry is applied to the study of complex chemical systems in this paper. The identification of novel reactive intermediates and radicals is revealed in flame, pulsed photolysis, and pyrolysis reactors, leading to the elucidation of spectroscopy, reaction mechanisms, and kinetics. Mass-resolved threshold photoelectron photoion coincidence measurements provide unprecedented access to vibrationally resolved spectra of free radicals present in high-temperature reactors. Photoionization measurements in water clusters, nucleic acid base dimers, and their complexes with water provide signatures of proton transfer in hydrogen-bonded and π-stacked systems. Experimental and theoretical methods to track ion–molecule reactionsmore » and fragmentation pathways in intermolecular and intramolecular hydrogen-bonded systems in sugars and alcohols are described. Photoionization of laser-ablated molecules, clusters, and their reaction products inform thermodynamics and spectroscopy that are relevant to astrochemistry and catalysis. Finally, new directions in coupling VUV radiation to interrogate complex chemical systems are discussed.« less

KSC-2011-8262

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida backs toward its destination, Kennedy's Launch Complex 39 turn basin. The Vehicle Assembly Building across the street towers 525 feet above it. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8270

NASA Image and Video Library

2011-12-12

CAPE CANAVERAL, Fla. – Wheels are installed on the high-fidelity space shuttle model following its arrival at Kennedy's Launch Complex 39 turn basin in Florida. The model was on display at the NASA Kennedy Space Center Visitor Complex until recently. In the distance is the Operations Support Building I. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Jim Grossmann

KSC-2011-8261

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida backs through the Press Site parking lot toward Kennedy's Launch Complex 39 turn basin. Behind it, the Vehicle Assembly Building towers 525 feet into the sky. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8263

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida rolls to a stop at Kennedy's Launch Complex 39 turn basin. In the background at left is the Operations Support Building II. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8257

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida rolls through the parking lot leading to Kennedy's Launch Complex 39 turn basin. Behind it are the 525-foot-tall Vehicle Assembly Building and the Launch Control Center. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8269

NASA Image and Video Library

2011-12-12

CAPE CANAVERAL, Fla. – Wheels are installed on the high-fidelity space shuttle model following its arrival at Kennedy's Launch Complex 39 turn basin in Florida. The model was on display at the NASA Kennedy Space Center Visitor Complex until recently. Behind it is the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Jim Grossmann

KSC-2011-8251

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida approaches the 525-foot-tall Vehicle Assembly Building as it makes its way to Kennedy's Launch Complex 39 turn basin. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8254

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida turns into the parking lot leading to Kennedy's Launch Complex 39 turn basin. Behind it is the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8250

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida travels down Contractor Road on its way to Kennedy's Launch Complex 39 turn basin. In the distance is the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8260

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida rolls through the Press Site parking lot toward Kennedy's Launch Complex 39 turn basin. Behind it, the Vehicle Assembly Building towers 525 feet in the air. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8264

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida seems out of place when viewed across the water of Kennedy's Launch Complex 39 turn basin. The Vehicle Assembly Building across the street towers 525 feet above it. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8248

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida makes its way through the center to Kennedy's Launch Complex 39 turn basin. In the distance is the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8253

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida passes in front of the 525-foot-tall Vehicle Assembly Building as it makes its way to Kennedy's Launch Complex 39 turn basin. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8252

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida travels down Saturn Causeway as it makes its way to Kennedy's Launch Complex 39 turn basin. In the background is the Operations Support Building I. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8267

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Support personnel pull the transporter from beneath the high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida following its delivery to Kennedy's Launch Complex 39 turn basin. Across the street is the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8268

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Pedestals support the high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida following its delivery to Kennedy's Launch Complex 39 turn basin. Behind it, the Vehicle Assembly Building towers 525 feet in the air. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

Bayesian modelling of uncertainties of Monte Carlo radiative-transfer simulations

NASA Astrophysics Data System (ADS)

Beaujean, Frederik; Eggers, Hans C.; Kerzendorf, Wolfgang E.

2018-04-01

One of the big challenges in astrophysics is the comparison of complex simulations to observations. As many codes do not directly generate observables (e.g. hydrodynamic simulations), the last step in the modelling process is often a radiative-transfer treatment. For this step, the community relies increasingly on Monte Carlo radiative transfer due to the ease of implementation and scalability with computing power. We show how to estimate the statistical uncertainty given the output of just a single radiative-transfer simulation in which the number of photon packets follows a Poisson distribution and the weight (e.g. energy or luminosity) of a single packet may follow an arbitrary distribution. Our Bayesian approach produces a posterior distribution that is valid for any number of packets in a bin, even zero packets, and is easy to implement in practice. Our analytic results for large number of packets show that we generalise existing methods that are valid only in limiting cases. The statistical problem considered here appears in identical form in a wide range of Monte Carlo simulations including particle physics and importance sampling. It is particularly powerful in extracting information when the available data are sparse or quantities are small.

Bayesian modelling of uncertainties of Monte Carlo radiative-transfer simulations

NASA Astrophysics Data System (ADS)

Beaujean, Frederik; Eggers, Hans C.; Kerzendorf, Wolfgang E.

2018-07-01

One of the big challenges in astrophysics is the comparison of complex simulations to observations. As many codes do not directly generate observables (e.g. hydrodynamic simulations), the last step in the modelling process is often a radiative-transfer treatment. For this step, the community relies increasingly on Monte Carlo radiative transfer due to the ease of implementation and scalability with computing power. We consider simulations in which the number of photon packets is Poisson distributed, while the weight assigned to a single photon packet follows any distribution of choice. We show how to estimate the statistical uncertainty of the sum of weights in each bin from the output of a single radiative-transfer simulation. Our Bayesian approach produces a posterior distribution that is valid for any number of packets in a bin, even zero packets, and is easy to implement in practice. Our analytic results for large number of packets show that we generalize existing methods that are valid only in limiting cases. The statistical problem considered here appears in identical form in a wide range of Monte Carlo simulations including particle physics and importance sampling. It is particularly powerful in extracting information when the available data are sparse or quantities are small.

Research-oriented image registry for multimodal image integration.

PubMed

Tanaka, M; Sadato, N; Ishimori, Y; Yonekura, Y; Yamashita, Y; Komuro, H; Hayahsi, N; Ishii, Y

1998-01-01

To provide multimodal biomedical images automatically, we constructed the research-oriented image registry, Data Delivery System (DDS). DDS was constructed on the campus local area network. Machines which generate images (imagers: DSA, ultrasound, PET, MRI, SPECT and CT) were connected to the campus LAN. Once a patient is registered, all his images are automatically picked up by DDS as they are generated, transferred through the gateway server to the intermediate server, and copied into the directory of the user who registered the patient. DDS informs the user through e-mail that new data have been generated and transferred. Data format is automatically converted into one which is chosen by the user. Data inactive for a certain period in the intermediate server are automatically achieved into the final and permanent data server based on compact disk. As a soft link is automatically generated through this step, a user has access to all (old or new) image data of the patient of his interest. As DDS runs with minimal maintenance, cost and time for data transfer are significantly saved. By making the complex process of data transfer and conversion invisible, DDS has made it easy for naive-to-computer researchers to concentrate on their biomedical interest.

Exploring network operations for data and information networks

NASA Astrophysics Data System (ADS)

Yao, Bing; Su, Jing; Ma, Fei; Wang, Xiaomin; Zhao, Xiyang; Yao, Ming

2017-01-01

Barabási and Albert, in 1999, formulated scale-free models based on some real networks: World-Wide Web, Internet, metabolic and protein networks, language or sexual networks. Scale-free networks not only appear around us, but also have high qualities in the world. As known, high quality information networks can transfer feasibly and efficiently data, clearly, their topological structures are very important for data safety. We build up network operations for constructing large scale of dynamic networks from smaller scale of network models having good property and high quality. We focus on the simplest operators to formulate complex operations, and are interesting on the closeness of operations to desired network properties.

STEP: What Is It and Should It Be Used for KSC's ISE/CEE Project in the Near Future?

NASA Technical Reports Server (NTRS)

Bareiss, Catherine C.

2000-01-01

The ability to exchange information between different engineering software (i.e, CAD, CAE, CAM) is necessary to aid in collaborative engineering. There are a number of different ways to accomplish this goal. One popular method is to transfer data via different file formats. However this method can lose data and becomes complex as more file formats are added. Another method is to use a standard protocol. STEP is one such standard. This paper gives an overview of STEP, provides a list of where to access more information, and develops guidelines to aid the reader in deciding if STEP is appropriate for his/her use.

The Transfer of Abstract Principles Governing Complex Adaptive Systems

ERIC Educational Resources Information Center

Goldstone, Robert L.; Sakamoto, Yasuaki

2003-01-01

Four experiments explored participants' understanding of the abstract principles governing computer simulations of complex adaptive systems. Experiments 1, 2, and 3 showed better transfer of abstract principles across simulations that were relatively dissimilar, and that this effect was due to participants who performed relatively poorly on the…

Ethnographic process evaluation in primary care: explaining the complexity of implementation.

PubMed

Bunce, Arwen E; Gold, Rachel; Davis, James V; McMullen, Carmit K; Jaworski, Victoria; Mercer, MaryBeth; Nelson, Christine

2014-12-05

The recent growth of implementation research in care delivery systems has led to a renewed interest in methodological approaches that deliver not only intervention outcome data but also deep understanding of the complex dynamics underlying the implementation process. We suggest that an ethnographic approach to process evaluation, when informed by and integrated with quantitative data, can provide this nuanced insight into intervention outcomes. The specific methods used in such ethnographic process evaluations are rarely presented in detail; our objective is to stimulate a conversation around the successes and challenges of specific data collection methods in health care settings. We use the example of a translational clinical trial among 11 community clinics in Portland, OR that are implementing an evidence-based, health-information technology (HIT)-based intervention focused on patients with diabetes. Our ethnographic process evaluation employed weekly diaries by clinic-based study employees, observation, informal and formal interviews, document review, surveys, and group discussions to identify barriers and facilitators to implementation success, provide insight into the quantitative study outcomes, and uncover lessons potentially transferable to other implementation projects. These methods captured the depth and breadth of factors contributing to intervention uptake, while minimizing disruption to clinic work and supporting mid-stream shifts in implementation strategies. A major challenge is the amount of dedicated researcher time required. The deep understanding of the 'how' and 'why' behind intervention outcomes that can be gained through an ethnographic approach improves the credibility and transferability of study findings. We encourage others to share their own experiences with ethnography in implementation evaluation and health services research, and to consider adapting the methods and tools described here for their own research.

MobB protein stimulates nicking at the R1162 origin of transfer by increasing the proportion of complexed plasmid DNA.

PubMed Central

Perwez, T; Meyer, R

1996-01-01

An essential early step in conjugal mobilization of R1162, nicking of the DNA strand that is subsequently transferred, is carried out in the relaxosome, a complex of two plasmid-encoded proteins and DNA at the origin of transfer (oriT). A third protein, MobB, is also required for efficient mobilization. We show that in the cell this protein increases the proportion of molecules specifically nicked at oriT, resulting in lower yields of covalently closed molecules after alkaline extraction. These nicked molecules largely remain supercoiled, with unwinding presumably constrained by the relaxosome. MobB enhances the sensitivity of the oriT DNA to oxidation by permanganate, indicating that the protein acts by increasing the fraction of complexed molecules. Mutations that significantly reduce the amount of complexed DNA in the cell were isolated. However, plasmids with these mutations were mobilized at nearly the normal frequency, were nicked at a commensurate level, and still required MobB. Our results indicate that the frequency of transfer is determined both by the amount of time each molecule is in the nicked form and by the proportion of complexed molecules in the total population. PMID:8824623

Task complexity and maximal isometric strength gains through motor learning

PubMed Central

McGuire, Jessica; Green, Lara A.; Gabriel, David A.

2014-01-01

Abstract This study compared the effects of a simple versus complex contraction pattern on the acquisition, retention, and transfer of maximal isometric strength gains and reductions in force variability. A control group (N = 12) performed simple isometric contractions of the wrist flexors. An experimental group (N = 12) performed complex proprioceptive neuromuscular facilitation (PNF) contractions consisting of maximal isometric wrist extension immediately reversing force direction to wrist flexion within a single trial. Ten contractions were completed on three consecutive days with a retention and transfer test 2‐weeks later. For the retention test, the groups performed their assigned contraction pattern followed by a transfer test that consisted of the other contraction pattern for a cross‐over design. Both groups exhibited comparable increases in strength (20.2%, P < 0.01) and reductions in mean torque variability (26.2%, P < 0.01), which were retained and transferred. There was a decrease in the coactivation ratio (antagonist/agonist muscle activity) for both groups, which was retained and transferred (35.2%, P < 0.01). The experimental group exhibited a linear decrease in variability of the torque‐ and sEMG‐time curves, indicating transfer to the simple contraction pattern (P < 0.01). The control group underwent a decrease in variability of the torque‐ and sEMG‐time curves from the first day of training to retention, but participants returned to baseline levels during the transfer condition (P < 0.01). However, the difference between torque RMS error versus the variability in torque‐ and sEMG‐time curves suggests the demands of the complex task were transferred, but could not be achieved in a reproducible way. PMID:25428951

Highly efficient energy transfer from a carbonyl carotenoid to chlorophyll a in the main light harvesting complex of Chromera velia.

PubMed

Durchan, Milan; Keşan, Gürkan; Slouf, Václav; Fuciman, Marcel; Staleva, Hristina; Tichý, Josef; Litvín, Radek; Bína, David; Vácha, František; Polívka, Tomáš

2014-10-01

We report on energy transfer pathways in the main light-harvesting complex of photosynthetic relative of apicomplexan parasites, Chromera velia. This complex, denoted CLH, belongs to the family of FCP proteins and contains chlorophyll (Chl) a, violaxanthin, and the so far unidentified carbonyl carotenoid related to isofucoxanthin. The overall carotenoid-to-Chl-a energy transfer exhibits efficiency over 90% which is the largest among the FCP-like proteins studied so far. Three spectroscopically different isofucoxanthin-like molecules were identified in CLH, each having slightly different energy transfer efficiency that increases from isofucoxanthin-like molecules absorbing in the blue part of the spectrum to those absorbing in the reddest part of spectrum. Part of the energy transfer from carotenoids proceeds via the ultrafast S2 channel of both the violaxanthin and isofucoxanthin-like carotenoid, but major energy transfer pathway proceeds via the S1/ICT state of the isofucoxanthin-like carotenoid. Two S1/ICT-mediated channels characterized by time constants of ~0.5 and ~4ps were found. For the isofucoxanthin-like carotenoid excited at 480nm the slower channel dominates, while those excited at 540nm employs predominantly the fast 0.5ps channel. Comparing these data with the excited-state properties of the isofucoxanthin-like carotenoid in solution we conclude that, contrary to other members of the FCP family employing carbonyl carotenoids, CLH complex suppresses the charge transfer character of the S1/ICT state of the isofucoxanthin-like carotenoid to achieve the high carotenoid-to-Chl-a energy transfer efficiency. Copyright © 2014 Elsevier B.V. All rights reserved.

The potential impact of an inter-basin water transfer project on nutrients (nitrogen and phosphorous) and chlorophyll a of the receiving water system.

PubMed

Zeng, Qinghui; Qin, Lihuan; Li, Xuyong

2015-12-01

Any inter-basin water transfer project would cause complex physical, chemical, hydrological and biological changes to the receiving system. The primary channel of the middle route of the South-to-North Water Transfer Project has a total length of 1267 km. There is a significant difference between the physical, chemical and biological characteristics of the originating and receiving drinking water conservation districts. To predict the impacts of this long-distance inter-basin water transfer project on the N&P (nitrogen and phosphorus) concentrations and eutrophication risk of the receiving system, an environmental fluid dynamics code (EFDC) model was applied. The calibrated model accurately reproduced the hydrodynamic, water quality and the entire algal bloom process. Thirteen scenarios were defined to fully understand the N&P and chlorophyll a (Chl a) variation among different hydrological years, different quantity and timing of water transfer, and different inflows of N&P concentrations. The results showed the following: (a) The water transfer project would not result in a substantial difference to the trophic state of the Miyun reservoir in any of the hydrological years. (b) The area affected by the water transfer did not involve the entire reservoir. To minimize the impact of water transfer on N&P nutrients and Chl a, water should be transferred as uniform as possible with small discharge. (c) The variation in Chl a was more sensitive to an increase in P than an increase in N for the transferred water. The increased percentages of the average Chl a concentration when water was transferred in the spring, summer and autumn were 7.76%, 16.67% and 16.45%. Our findings imply that special attention should be given to prevent P increment of the transferred water from May to October to prevent algal blooms. The results provide useful information for decision makers about the quantity and timing of water transfers. Copyright © 2015 Elsevier B.V. All rights reserved.

CHARACTERIZING TRANSFER OF SURFACE RESIDUES TO SKIN USING A VIDEO-FLUORESCENT IMAGING TECHNIQUE

EPA Science Inventory

Surface-to-skin transfer of contaminants is a complex process. For children's residential exposure, transfer of chemicals from contaminated surfaces such as floors and furniture is potentially significant. Once on the skin, residues and contaminated particles can be transferred b...

Detecting causality in policy diffusion processes.

PubMed

Grabow, Carsten; Macinko, James; Silver, Diana; Porfiri, Maurizio

2016-08-01

A universal question in network science entails learning about the topology of interaction from collective dynamics. Here, we address this question by examining diffusion of laws across US states. We propose two complementary techniques to unravel determinants of this diffusion process: information-theoretic union transfer entropy and event synchronization. In order to systematically investigate their performance on law activity data, we establish a new stochastic model to generate synthetic law activity data based on plausible networks of interactions. Through extensive parametric studies, we demonstrate the ability of these methods to reconstruct networks, varying in size, link density, and degree heterogeneity. Our results suggest that union transfer entropy should be preferred for slowly varying processes, which may be associated with policies attending to specific local problems that occur only rarely or with policies facing high levels of opposition. In contrast, event synchronization is effective for faster enactment rates, which may be related to policies involving Federal mandates or incentives. This study puts forward a data-driven toolbox to explain the determinants of legal activity applicable to political science, across dynamical systems, information theory, and complex networks.

Application of spectroscopy and super-resolution microscopy: Excited state

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

Bhattacharjee, Ujjal

Photophysics of inorganic materials and organic molecules in complex systems have been extensively studied with absorption and emission spectroscopy.1-4 Steady-state and time-resolved fluorescence studies are commonly carried out to characterize excited-state properties of fluorophores. Although steady-state fluorescence measurements are widely used for analytical applications, time-resolved fluorescence measurements provide more detailed information about excited-state properties and the environment in the vicinity of the fluorophore. Many photophysical processes, such as photoinduced electron transfer (PET), rotational reorientation, solvent relaxation, and energy transfer, occur on a nanosecond (10 -9 s) timescale, thus affecting the lifetime of the fluorophores. Moreover, time-resolved microscopy methods, such asmore » lifetimeimaging, combine the benefits of the microscopic measurement and information-rich, timeresolved data. Thus, time-resolved fluorescence spectroscopy combined with microscopy can be used to quantify these processes and to obtain a deeper understanding of the chemical surroundings of the fluorophore in a small area under investigation. This thesis discusses various photophysical and super-resolution microscopic studies of organic and inorganic materials, which have been outlined below.« less

Research on the transfer learning of the vehicle logo recognition

NASA Astrophysics Data System (ADS)

Zhao, Wei

2017-08-01

The Convolutional Neural Network of Deep Learning has been a huge success in the field of image intelligent transportation system can effectively solve the traffic safety, congestion, vehicle management and other problems of traffic in the city. Vehicle identification is a vital part of intelligent transportation, and the effective information in vehicles is of great significance to vehicle identification. With the traffic system on the vehicle identification technology requirements are getting higher and higher, the vehicle as an important type of vehicle information, because it should not be removed, difficult to change and other features for vehicle identification provides an important method. The current vehicle identification recognition (VLR) is mostly used to extract the characteristics of the method of classification, which for complex classification of its generalization ability to be some constraints, if the use of depth learning technology, you need a lot of training samples. In this paper, the method of convolution neural network based on transfer learning can solve this problem effectively, and it has important practical application value in the task of vehicle mark recognition.

Detecting causality in policy diffusion processes

NASA Astrophysics Data System (ADS)

Grabow, Carsten; Macinko, James; Silver, Diana; Porfiri, Maurizio

2016-08-01

A universal question in network science entails learning about the topology of interaction from collective dynamics. Here, we address this question by examining diffusion of laws across US states. We propose two complementary techniques to unravel determinants of this diffusion process: information-theoretic union transfer entropy and event synchronization. In order to systematically investigate their performance on law activity data, we establish a new stochastic model to generate synthetic law activity data based on plausible networks of interactions. Through extensive parametric studies, we demonstrate the ability of these methods to reconstruct networks, varying in size, link density, and degree heterogeneity. Our results suggest that union transfer entropy should be preferred for slowly varying processes, which may be associated with policies attending to specific local problems that occur only rarely or with policies facing high levels of opposition. In contrast, event synchronization is effective for faster enactment rates, which may be related to policies involving Federal mandates or incentives. This study puts forward a data-driven toolbox to explain the determinants of legal activity applicable to political science, across dynamical systems, information theory, and complex networks.

Excitation energy transfer in the photosystem I

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

Webber, Andrew N

2012-09-25

Photosystem I is a multimeric pigment protein complex in plants, green alage and cyanobacteria that functions in series with Photosystem II to use light energy to oxidize water and reduce carbon dioxide. The Photosystem I core complex contains 96 chlorophyll a molecules and 22 carotenoids that are involved in light harvesting and electron transfer. In eucaryotes, PSI also has a peripheral light harvesting complex I (LHCI). The role of specific chlorophylls in excitation and electron transfer are still unresolved. In particular, the role of so-called bridging chlorophylls, located between the bulk antenna and the core electron transfer chain, in themore » transfer of excitation energy to the reaction center are unknown. During the past funding period, site directed mutagenesis has been used to create mutants that effect the physical properties of these key chlorophylls, and to explore how this alters the function of the photosystem. Studying these mutants using ultrafast absorption spectroscopy has led to a better understanding of the process by which excitation energy is transferred from the antenna chlorophylls to the electron transfer chain chlorophylls, and what the role of connecting chlorophylls and A_0 chlorophylls is in this process. We have also used these mutants to investigate whch of the central group of six chlorophylls are involved in the primary steps of charge separation and electron transfer.« less

Nonadiabatic one-electron transfer mechanism for the O-O bond formation in the oxygen-evolving complex of photosystem II

NASA Astrophysics Data System (ADS)

Shoji, Mitsuo; Isobe, Hiroshi; Shigeta, Yasuteru; Nakajima, Takahito; Yamaguchi, Kizashi

2018-04-01

The reaction mechanism of the O2 formation in the S4 state of the oxygen-evolving complex of photosystem II was clarified at the quantum mechanics/molecular mechanics (QM/MM) level. After the Yz (Y161) oxidation and the following proton transfer in the S3 state, five reaction steps are required to produce the molecular dioxygen. The highest barrier step is the first proton transfer reaction (0 → 1). The following reactions involving electron transfers were precisely analyzed in terms of their energies, structures and spin densities. We found that the one-electron transfer from the Mn4Ca cluster to Y161 triggers the O-O sigma bond formation.

A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide.

PubMed

Ge, Hongyu; Chen, Xiangyang; Yang, Xinzheng

2016-10-13

A series of cobalt and manganese cyclopentadienone complexes are proposed and examined computationally as promising catalysts for hydrogenation of CO 2 to formic acid with total free energies as low as 20.0 kcal mol -1 in aqueous solution. Density functional theory study of the newly designed cobalt and manganese complexes and experimentally reported iron cyclopentadienone complexes reveals a stepwise hydride transfer mechanism with a water or a methanol molecule assisted proton transfer for the cleavage of H 2 as the rate-determining step.

Singlet oxygen Triplet Energy Transfer based imaging technology for mapping protein-protein proximity in intact cells

PubMed Central

To, Tsz-Leung; Fadul, Michael J.; Shu, Xiaokun

2014-01-01

Many cellular processes are carried out by large protein complexes that can span several tens of nanometers. Whereas Forster resonance energy transfer has a detection range of <10 nm, here we report the theoretical development and experimental demonstration of a new fluorescence imaging technology with a detection range of up to several tens of nanometers: singlet oxygen triplet energy transfer. We demonstrate that our method confirms the topology of a large protein complex in intact cells, which spans from the endoplasmic reticulum to the outer mitochondrial membrane and the matrix. This new method is thus suited for mapping protein proximity in large protein complexes. PMID:24905026

Complexity measures of music

NASA Astrophysics Data System (ADS)

Pease, April; Mahmoodi, Korosh; West, Bruce J.

2018-03-01

We present a technique to search for the presence of crucial events in music, based on the analysis of the music volume. Earlier work on this issue was based on the assumption that crucial events correspond to the change of music notes, with the interesting result that the complexity index of the crucial events is mu ~ 2, which is the same inverse power-law index of the dynamics of the brain. The search technique analyzes music volume and confirms the results of the earlier work, thereby contributing to the explanation as to why the brain is sensitive to music, through the phenomenon of complexity matching. Complexity matching has recently been interpreted as the transfer of multifractality from one complex network to another. For this reason we also examine the mulifractality of music, with the observation that the multifractal spectrum of a computer performance is significantly narrower than the multifractal spectrum of a human performance of the same musical score. We conjecture that although crucial events are demonstrably important for information transmission, they alone are not suficient to define musicality, which is more adequately measured by the multifractality spectrum.

Safety threats and opportunities to improve interfacility care transitions: insights from patients and family members.

PubMed

Jeffs, Lianne; Kitto, Simon; Merkley, Jane; Lyons, Renee F; Bell, Chaim M

2012-01-01

To explore patients' and family members' perspectives on how safety threats are detected and managed across care transitions and strategies that improve care transitions from acute care hospitals to complex continuing care and rehabilitation health care organizations. Poorly executed care transitions can result in additional health care spending due to adverse outcomes and delays as patients wait to transfer from acute care to facilities providing different levels of care. Patients and their families play an integral role in ensuring they receive safe care, as they are the one constant in care transitions processes. However, patients' and family members' perspectives on how safety threats are detected and managed across care transitions from health care facility to health care facility remain poorly understood. This qualitative study used semistructured interviews with patients (15) and family members (seven) who were transferred from an acute care hospital to a complex continuing care/rehabilitation care facility. Data were analyzed using a directed content analytical approach. OUR RESULTS REVEALED THREE KEY OVERARCHING THEMES IN THE PERCEPTIONS: lacking information, getting "funneled through" too soon, and difficulty adjusting to the shift from total care to almost self-care. Several patients and families described their expectations and experiences associated with their interfacility care transitions as being uninformed about their transfer or that transfer happened too early. In addition, study participants identified the need for having a coordinated approach to care transitions that engages patients and family members. Study findings provide patients' and family members' perspectives on key safety threats and how to improve care transitions. Of particular importance is the need for patients and family members to play a more active role in their care transition planning and self-care management.

Understanding product specificity of protein lysine methyltransferases from QM/MM molecular dynamics and free energy simulations: the effects of mutation on SET7/9 beyond the Tyr/Phe switch.

PubMed

Yao, Jianzhuang; Chu, Yuzhuo; An, Ran; Guo, Hong

2012-02-27

The results of hybrid quantum mechanical/molecular mechanical (QM/MM) free energy (potential of mean force) simulations for methyl-transfer processes in SET7/9 and its Y245A mutant are compared to address the question concerning the change of the product specificity as well as catalytic efficiency due to the mutation. One of the key questions is whether or not the free energy profiles of methyl transfers may be used to predict the change of the product specificity as a result of the mutations for the residues that are not located at the Tyr/Phe switch position. The simulations show that while the wild-type SET7/9 is a monomethylase, the Y245→A mutation increases the ability of the enzyme to add more methyl groups on the target lysine (i.e., acting as a trimethylase). However, the first methyl-transfer process seems to become less efficient in the mutant compared to that in wild-type. All these results are consistent with experimental observations concerning the effects of the mutation on the product specificity and catalytic efficiency. Thus, the previous suggestion that the energetics of the methyl-transfer reactions may determine the product specificity, at least in some cases, is confirmed by the present work. Moreover, the dynamic information of the reactant complexes obtained from the QM/MM molecular dynamics simulations shows that the ability of the reactant complexes to form the reactive transition-state-like configurations may be used as an important indicator for the prediction of the product specificity of PKMTs, consistent with previous computational studies.

Photochemistry of copper(II) complexes with macrocyclic amine ligands

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

Muralidharan, S.; Ferraudi, G.

1981-07-01

The photochemical properties of Cu(dl-Me/sub 6/(14)aneN/sub 4/)/sup 2 +/ and Cu(rac-Me/sub 6/(14)aneN/sub 4/)/sup 2 +/ in the presence and absence of axially coordinated ligands have been investigated by continuous and flash irradiations. Flash photolysis of the complexes in deaerated aqueous solutions revealed the presence of copper-ligand radical complexes with closed- and open-cycle ligands. Flash photolysis of methanolic solutions of the complexes, in the presence of halides and pseudohalides, shows Cu(III) macrocyclic intermediates. The experimental observations can be explained in terms of two primary photoprocesses with origins in distinctive charge transfer to metal states. These states have been assigned as aminomore » to copper(II) charge-transfer state and acido to copper(II) charge-transfer state.« less

Simultaneous realization of Hg2+ sensing, magnetic resonance imaging and upconversion luminescence in vitro and in vivo bioimaging based on hollow mesoporous silica coated UCNPs and ruthenium complex

NASA Astrophysics Data System (ADS)

Ge, Xiaoqian; Sun, Lining; Ma, Binbin; Jin, Di; Dong, Liang; Shi, Liyi; Li, Nan; Chen, Haige; Huang, Wei

2015-08-01

We have constructed a multifunctional nanoprobe with sensing and imaging properties by using hollow mesoporous silica coated upconversion nanoparticles (UCNPs) and Hg2+ responsive ruthenium (Ru) complex. The Ru complex was loaded into the hollow mesoporous silica and the UCNPs acted as an energy donor, transferring luminescence energy to the Ru complex. Furthermore, polyethylenimine (PEI) was assembled on the surface of mesoporous silica to achieve better hydrophilic and bio-compatibility. Upon addition of Hg2+, a blue shift of the absorption peak of the Ru complex is observed and the energy transfer process between the UCNPs and the Ru complex was blocked, resulting in an increase of the green emission intensity of the UCNPs. The un-changed 801 nm emission of the nanoprobe was used as an internal standard reference and the detection limit of Hg2+ was determined to be 0.16 μM for this nanoprobe in aqueous solution. In addition, based on the low cytotoxicity as studied by CCK-8 assay, the nanoprobe was successfully applied for cell imaging and small animal imaging. Furthermore, when doped with Gd3+ ions, the nanoprobe was successfully applied to in vivo magnetic resonance imaging (MRI) of Kunming mice, which demonstrates its potential as a MRI positive-contrast agent. Therefore, the method and results may provide more exciting opportunities to afford nanoprobes with multimodal bioimaging and multifunctional applications.We have constructed a multifunctional nanoprobe with sensing and imaging properties by using hollow mesoporous silica coated upconversion nanoparticles (UCNPs) and Hg2+ responsive ruthenium (Ru) complex. The Ru complex was loaded into the hollow mesoporous silica and the UCNPs acted as an energy donor, transferring luminescence energy to the Ru complex. Furthermore, polyethylenimine (PEI) was assembled on the surface of mesoporous silica to achieve better hydrophilic and bio-compatibility. Upon addition of Hg2+, a blue shift of the absorption peak of the Ru complex is observed and the energy transfer process between the UCNPs and the Ru complex was blocked, resulting in an increase of the green emission intensity of the UCNPs. The un-changed 801 nm emission of the nanoprobe was used as an internal standard reference and the detection limit of Hg2+ was determined to be 0.16 μM for this nanoprobe in aqueous solution. In addition, based on the low cytotoxicity as studied by CCK-8 assay, the nanoprobe was successfully applied for cell imaging and small animal imaging. Furthermore, when doped with Gd3+ ions, the nanoprobe was successfully applied to in vivo magnetic resonance imaging (MRI) of Kunming mice, which demonstrates its potential as a MRI positive-contrast agent. Therefore, the method and results may provide more exciting opportunities to afford nanoprobes with multimodal bioimaging and multifunctional applications. Electronic supplementary information (ESI) available: DLS of Ru-UCNPs@HmSiO2-PEI in water. The zeta potential. The XRD patterns. EDX spectrum of Ru-UCNPs@HmSiO2-PEI. FT-IR spectra. N2 adsorption-desorption isotherm and pore size distribution. The investigation of the stability of Ru-UCNPs@HmSiO2-PEI. TG curves. UV/Vis absorption spectra of Ru complex at different concentrations. The sensitivity test of Ru-UCNPs@HmSiO2-PEI towards Hg2+. Cell viabilities of HeLa cells incubated with Ru-UCNPs@HmSiO2-PEI. See DOI: 10.1039/c5nr04006j

Characterization of TiO2-based semiconductors for photocatalysis by electrochemical impedance spectroscopy

NASA Astrophysics Data System (ADS)

Ângelo, Joana; Magalhães, Pedro; Andrade, Luísa; Mendes, Adélio

2016-11-01

The photocatalytic activity of a commercial titanium dioxide (P25) and of an in-house prepared P25/graphene composite is assessed according to standard ISO 22197-1:2007. The photoactivity performances of bare and composite TiO2-based materials were further studied by electrochemical impedance spectroscopy (EIS) technique to better understand the function of the graphene in the composite. EIS experiments were performed using a three-electrode configuration, which allows obtaining more detailed information about the complex charge transfer phenomena at the semiconductor/electrolyte interface. The Randles equivalent circuit was selected as the most suitable for modelling the present photocatalysts. The use of the graphene composite allows a more effective charge separation with lower charge transfer resistance and less e-/h+ recombination on the composite photocatalyst, reflected in the higher values of NO conversion.

Students Fail to Transfer Knowledge of Chromosome Structure to Topics Pertaining to Cell Division

PubMed Central

Newman, Dina L.; Catavero, Christina M.; Wright, L. Kate

2012-01-01

Cellular processes that rely on knowledge of molecular behavior are difficult for students to comprehend. For example, thorough understanding of meiosis requires students to integrate several complex concepts related to chromosome structure and function. Using a grounded theory approach, we have unified classroom observations, assessment data, and in-depth interviews under the theory of knowledge transfer to explain student difficulties with concepts related to chromosomal behavior. In this paper, we show that students typically understand basic chromosome structure but do not activate cognitive resources that would allow them to explain macromolecular phenomena (e.g., homologous pairing during meiosis). To improve understanding of topics related to genetic information flow, we suggest that instructors use pedagogies and activities that prime students for making connections between chromosome structure and cellular processes. PMID:23222838

Molecular geometry as a source of chemical information. 5. Substituent effect on proton transfer in para-substituted phenol complexes with fluoride--a B3LYP/6-311+G study.

PubMed

Krygowski, Tadeusz M; Szatyłowicz, Halina; Zachara, Joanna E

2005-01-01

The simplified model system [p-X-PhO...H...F](-), where -X are -NO, -NO(2), -CHO, -H, -CH(3), -OCH(3), and -OH, with various O...F distance was used to simulate the wide range of the H-bond strength. Structural changes due to variation of the substituent as well as the H-bond strength are well monitored by the changes in the aromaticity index HOMA and by two empirical measures of the H-bond strength-the (1)H NMR chemical shift of proton involved and the C-O bond length. Changes in H-bonding strengths and the position of proton transfer while shortening the O...F distance are well described by the Hammett equation.

Theoretical insights of proton transfer and hydrogen bonded charge transfer complex of 1,2-dimethylimidazolium-3,5-dinitrobenzoate crystal

NASA Astrophysics Data System (ADS)

Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

Proton transfer (PT) and hydrogen bonded charge transfer (HBCT) 1:1 complex of 1,2-dimethylimidazole (DMI) and 3,5-dinitrobenzoic acid (DNBA) have been theoretically analyzed and compared with reported experimental results. Both the structures in the isolated gaseous state have been optimized at DFT/B3LYP/6-311G(d,p) level of theory and further, the PT energy barrier has been calculated from potential energy surface scan. Along with structural investigations, theoretical vibrational spectra have been inspected and compared with the FTIR spectrum. Moreover, frontier molecular analysis has also been carried out.

Light adaptation of the unicellular red alga, Cyanidioschyzon merolae, probed by time-resolved fluorescence spectroscopy.

PubMed

Ueno, Yoshifumi; Aikawa, Shimpei; Kondo, Akihiko; Akimoto, Seiji

2015-08-01

Photosynthetic organisms change the quantity and/or quality of their pigment-protein complexes and the interactions among these complexes in response to light conditions. In the present study, we analyzed light adaptation of the unicellular red alga Cyanidioschyzon merolae, whose pigment composition is similar to that of cyanobacteria because its phycobilisomes (PBS) lack phycoerythrin. C. merolae were grown under different light qualities, and their responses were measured by steady-state absorption, steady-state fluorescence, and picosecond time-resolved fluorescence spectroscopies. Cells were cultivated under four monochromatic light-emitting diodes (blue, green, yellow, and red), and changes in pigment composition and energy transfer were observed. Cells grown under blue and green light increased their relative phycocyanin levels compared with cells cultured under white light. Energy-transfer processes to photosystem I (PSI) were sensitive to yellow and red light. The contribution of direct energy transfer from PBS to PSI increased only under yellow light, while red light induced a reduction in energy transfer from photosystem II to PSI and an increase in energy transfer from light-harvesting chlorophyll protein complex I to PSI. Differences in pigment composition, growth, and energy transfer under different light qualities are discussed.

Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex

NASA Astrophysics Data System (ADS)

Morgan, Sarah E.; Cole, Daniel J.; Chin, Alex W.

2016-11-01

Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex of photosynthetic green sulphur bacteria, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network model (NNM) provides a computationally inexpensive approach to studying vibrational modes at the microscopic level in large protein structures, whilst incorporating anharmonicity in the inter-residue interactions which can influence protein dynamics. We apply the NNM to the entire trimeric FMO complex and find evidence for the existence of nonlinear discrete breather modes. These modes tend to transfer energy to the highly connected core pigments, potentially opening up alternative excitation energy transfer routes through their influence on pigment properties. Incorporating localised modes based on these discrete breathers in the optical spectra calculations for FMO using ab initio site energies and excitonic couplings can substantially improve their agreement with experimental results.

A Structural Model of a P450-Ferredoxin Complex from Orientation-Selective Double Electron-Electron Resonance Spectroscopy.

PubMed

Bowen, Alice M; Johnson, Eachan O D; Mercuri, Francesco; Hoskins, Nicola J; Qiao, Ruihong; McCullagh, James S O; Lovett, Janet E; Bell, Stephen G; Zhou, Weihong; Timmel, Christiane R; Wong, Luet Lok; Harmer, Jeffrey R

2018-02-21

Cytochrome P450 (CYP) monooxygenases catalyze the oxidation of chemically inert carbon-hydrogen bonds in diverse endogenous and exogenous organic compounds by atmospheric oxygen. This C-H bond oxy-functionalization activity has huge potential in biotechnological applications. Class I CYPs receive the two electrons required for oxygen activation from NAD(P)H via a ferredoxin reductase and ferredoxin. The interaction of Class I CYPs with their cognate ferredoxin is specific. In order to reconstitute the activity of diverse CYPs, structural characterization of CYP-ferredoxin complexes is necessary, but little structural information is available. Here we report a structural model of such a complex (CYP199A2-HaPux) in frozen solution derived from distance and orientation restraints gathered by the EPR technique of orientation-selective double electron-electron resonance (os-DEER). The long-lived oscillations in the os-DEER spectra were well modeled by a single orientation of the CYP199A2-HaPux complex. The structure is different from the two known Class I CYP-Fdx structures: CYP11A1-Adx and CYP101A1-Pdx. At the protein interface, HaPux residues in the [Fe 2 S 2 ] cluster-binding loop and the α3 helix and the C-terminus residue interact with CYP199A2 residues in the proximal loop and the C helix. These residue contacts are consistent with biochemical data on CYP199A2-ferredoxin binding and electron transfer. Electron-tunneling calculations indicate an efficient electron-transfer pathway from the [Fe 2 S 2 ] cluster to the heme. This new structural model of a CYP-Fdx complex provides the basis for tailoring CYP enzymes for which the cognate ferredoxin is not known, to accept electrons from HaPux and display monooxygenase activity.

Experimental demonstration of graph-state quantum secret sharing.

PubMed

Bell, B A; Markham, D; Herrera-Martí, D A; Marin, A; Wadsworth, W J; Rarity, J G; Tame, M S

2014-11-21

Quantum communication and computing offer many new opportunities for information processing in a connected world. Networks using quantum resources with tailor-made entanglement structures have been proposed for a variety of tasks, including distributing, sharing and processing information. Recently, a class of states known as graph states has emerged, providing versatile quantum resources for such networking tasks. Here we report an experimental demonstration of graph state-based quantum secret sharing--an important primitive for a quantum network with applications ranging from secure money transfer to multiparty quantum computation. We use an all-optical setup, encoding quantum information into photons representing a five-qubit graph state. We find that one can reliably encode, distribute and share quantum information amongst four parties, with various access structures based on the complex connectivity of the graph. Our results show that graph states are a promising approach for realising sophisticated multi-layered communication protocols in quantum networks.

Photooxidation of Diimine Dithiolate Platinium(II) Complexes Induced by Charge Transfer to Diimine Excitation.

PubMed

Zhang, Yin; Ley, Kevin D.; Schanze, Kirk S.

1996-11-20

A photochemical and photophysical investigation was carried out on (tbubpy)Pt(II)(dpdt) and (tbubpy)Pt(II)(edt) (1 and 2, respectively, where tbubpy = 4,4'-di-tert-butyl-2,2'-bipyridine, dpdt = meso-1,2-diphenyl-1,2-ethanedithiolate and edt = 1,2-ethanedithiolate). Luminescence and transient absorption studies reveal that these complexes feature a lowest excited state with Pt(S)(2) --> tbubpy charge transfer to diimine character. Both complexes are photostable in deoxygenated solution; however, photolysis into the visible charge transfer band in air-saturated solution induces moderately efficient photooxidation. Photooxidation of 1 produces the dehydrogenation product (tbubpy)Pt(II)(1,2-diphenyl-1,2-ethenedithiolate) (4). By contrast, photooxidation of 2 produces S-oxygenated complexes in which one or both thiolate ligands are converted to sulfinate (-SO(2)R) ligands. Mechanistic photochemical studies and transient absorption spectroscopy reveal that photooxidation occurs by (1) energy transfer from the charge transfer to diimine excited state of 1 to (3)O(2) to produce (1)O(2) and (2) reaction between (1)O(2) and the ground state 1. Kinetic data indicates that excited state 1 produces (1)O(2) efficiently and that reaction between ground state 1 and (1)O(2) occurs with k approximately 3 x 10(8) M(-)(1) s(-)(1).

Advancing a New Critical Framework for Transfer Student Research: Implications for Institutional Research

ERIC Educational Resources Information Center

Laanan, Frankie Santos; Jain, Dimpal

2016-01-01

This chapter explores how critical lenses can be used to conduct transfer research and proposes a new methodological approach to understand the complex experiences and success of diverse transfer students.

Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

PubMed Central

Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

2014-01-01

The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

An artificial molecular machine that builds an asymmetric catalyst

NASA Astrophysics Data System (ADS)

De Bo, Guillaume; Gall, Malcolm A. Y.; Kuschel, Sonja; De Winter, Julien; Gerbaux, Pascal; Leigh, David A.

2018-05-01

Biomolecular machines perform types of complex molecular-level tasks that artificial molecular machines can aspire to. The ribosome, for example, translates information from the polymer track it traverses (messenger RNA) to the new polymer it constructs (a polypeptide)1. The sequence and number of codons read determines the sequence and number of building blocks incorporated into the biomachine-synthesized polymer. However, neither control of sequence2,3 nor the transfer of length information from one polymer to another (which to date has only been accomplished in man-made systems through template synthesis)4 is easily achieved in the synthesis of artificial macromolecules. Rotaxane-based molecular machines5-7 have been developed that successively add amino acids8-10 (including β-amino acids10) to a growing peptide chain by the action of a macrocycle moving along a mono-dispersed oligomeric track derivatized with amino-acid phenol esters. The threaded macrocycle picks up groups that block its path and links them through successive native chemical ligation reactions11 to form a peptide sequence corresponding to the order of the building blocks on the track. Here, we show that as an alternative to translating sequence information, a rotaxane molecular machine can transfer the narrow polydispersity of a leucine-ester-derivatized polystyrene chain synthesized by atom transfer radical polymerization12 to a molecular-machine-made homo-leucine oligomer. The resulting narrow-molecular-weight oligomer folds to an α-helical secondary structure13 that acts as an asymmetric catalyst for the Juliá-Colonna epoxidation14,15 of chalcones.

Proton transfer reactions and dynamics in CH(3)OH-H(3)O(+)-H(2)O complexes.

PubMed

Sagarik, Kritsana; Chaiwongwattana, Sermsiri; Vchirawongkwin, Viwat; Prueksaaroon, Supakit

2010-01-28

Proton transfer reactions and dynamics in hydrated complexes formed from CH(3)OH, H(3)O(+) and H(2)O were studied using theoretical methods. The investigations began with searching for equilibrium structures at low hydration levels using the DFT method, from which active H-bonds in the gas phase and continuum aqueous solution were characterized and analyzed. Based on the asymmetric stretching coordinates (Deltad(DA)), four H-bond complexes were identified as potential transition states, in which the most active unit is represented by an excess proton nearly equally shared between CH(3)OH and H(2)O. These cannot be definitive due to the lack of asymmetric O-H stretching frequencies (nu(OH)) which are spectral signatures of transferring protons. Born-Oppenheimer molecular dynamics (BOMD) simulations revealed that, when the thermal energy fluctuations and dynamics were included in the model calculations, the spectral signatures at nu(OH) approximately 1000 cm(-1) appeared. In continuum aqueous solution, the H-bond complex with incomplete water coordination at charged species turned out to be the only active transition state. Based on the assumption that the thermal energy fluctuations and dynamics could temporarily break the H-bonds linking the transition state complex and water molecules in the second hydration shell, elementary reactions of proton transfer were proposed. The present study showed that, due to the coupling among various vibrational modes, the discussions on proton transfer reactions cannot be made based solely on static proton transfer potentials. Inclusion of thermal energy fluctuations and dynamics in the model calculations, as in the case of BOMD simulations, together with systematic IR spectral analyses, have been proved to be the most appropriate theoretical approaches.

Studies on the weak interactions and CT complex formations between chloranilic acid, 2,3-dichloro-5,6-dicyano-p-benzoquinone, tetracyanoethylene and papaverine in acetonitrile and their thermodynamic properties, theoretically, spectrophotometrically aided by FTIR

NASA Astrophysics Data System (ADS)

Datta, Asim Sagar; (Chattaraj), Seema Bagchi; Chakrabortty, Ashutosh; Lahiri, Sujit Chandra

2015-07-01

Spectrophotometric, FTIR and theoretical studies of the charge-transfer complexes between mild narcotic drug papaverine and the acceptors chloranilic acid (Cl-A), 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and tetracyanoethylene (TCNE) in acetonitrile, their association constants, thermodynamic (ΔG0, ΔH0 and ΔS0) and other related properties had been described. Papaverine was found to form colored charge-transfer complexes with Cl-A, DDQ and TCNE in acetonitrile. The absorption maxima of the complexes were 518.5, 584.0 and 464.0 nm for Cl-A complex, DDQ complex, and TCNE complex respectively. The compositions of the papaverine complexes were determined to be 1:1 from Job's method of continuous variation. Solid complexes formed between papaverine and the acceptors were isolated. Comparison of the FTIR spectra of the solid complexes between papaverine and the acceptors and their constituents showed considerable shift in absorption peaks, changes in intensities of the peaks and formation of the new bands on complexation. However, no attempt has been made to purify the complexes and study the detailed spectra both theoretically and experimentally. The energies hνCT of the charge-transfer complexes were compared with the theoretical values of hνCT of the complexes obtained from HOMO and LUMO of the donor and the acceptors. The reasons for the differences in hνCT values were explained. Density function theory was used for calculation. hνCT (experimental) values of the transition energies of the complexes in acetonitrile differed from hνCT (theoretical) values. IDV value of papaverine was calculated. Charge-transfer complexes were assumed to be partial electrovalent compounds with organic dative ions D+ and A- (in the excited state) and attempts had been made to correlate the energy changes for the formation of the complexes with the energy changes for the formation of electrovalent compounds between M+ and X- ions.

Multiexcitation Fluorogenic Labeling of Surface, Intracellular, and Total Protein Pools in Living Cells

PubMed Central

2016-01-01

Malachite green (MG) is a fluorogenic dye that shows fluorescence enhancement upon binding to its engineered cognate protein, a fluorogen activating protein (FAP). Energy transfer donors such as cyanine and rhodamine dyes have been conjugated with MG to modify the spectral properties of the fluorescent complexes, where the donor dyes transfer energy through Förster resonance energy transfer to the MG complex resulting in binding-conditional fluorescence emission in the far-red region. In this article, we use a violet-excitable dye as a donor to sensitize the far-red emission of the MG-FAP complex. Two blue emitting fluorescent coumarin dyes were coupled to MG and evaluated for energy transfer to the MG-FAP complex via its secondary excitation band. 6,8-Difluoro-7-hydroxycoumarin-3-carboxylic acid (Pacific blue, PB) showed the most efficient energy transfer and maximum brightness in the far-red region upon violet (405 nm) excitation. These blue-red (BluR) tandem dyes are spectrally varied from other tandem dyes and are able to produce fluorescence images of the MG-FAP complex with a large Stokes shift (>250 nm). These dyes are cell-permeable and are used to label intracellular proteins. Used together with a cell-impermeable hexa-Cy3-MG (HCM) dye that labels extracellular proteins, we are able to visualize extracellular, intracellular, and total pools of cellular protein using one fluorogenic tag that combines with distinct dyes to effect different spectral characteristics. PMID:27159569

Disentangling oil weathering using GC x GC. 1. chromatogram analysis.

PubMed

Arey, J Samuel; Nelson, Robert K; Reddy, Christopher M

2007-08-15

Historically, the thousands of compounds found in oils constituted an "unresolved complex mixture" that frustrated efforts to analyze oil weathering. Moreover, different weathering processes inflict rich and diverse signatures of compositional change in oil, and conventional methods do not effectively decode this elaborate record. Using comprehensive two-dimensional gas chromatography (GC x GC), we can separate thousands of hydrocarbon components and simultaneously estimate their chemical properties. We investigated 13 weathered field samples collected from the Bouchard 120 heavy fuel oil spill in Buzzards Bay, Massachusetts in 2003. We first mapped hydrocarbon vapor pressures and aqueous solubilities onto the compositional space explored by GC x GC chromatograms of weathered samples. Then we developed methods to quantitatively decouple mass loss patterns associated with evaporation and dissolution. The compositional complexity of oil, traditionally considered an obstacle, was now an advantage. We exploited the large inventory of chemical information encoded in oil to robustly differentiate signatures of mass transfer to air and water. With this new approach, we can evaluate mass transfer models (the Part 2 companion to this paper) and more properly account for evaporation, dissolution, and degradation of oil in the environment.

Kinematic analyses of the golf swing hub path and its role in golfer/club kinetic transfers.

PubMed

Nesbit, Steven M; McGinnis, Ryan

2009-01-01

This study analyzed the fundamental geometric and kinematic characteristics of the swing hub path of the golf shot for four diverse subjects. In addition, the role of the hub path geometry in transferring the kinetic quantities from the golfer to the club were investigated. The hub path was found to have a complex geometry with significantly changing radii, and a constantly moving center-of-curvature during the downswing for all subjects. While the size and shape of the hub path differed considerably among the subjects, a three phase radius-based pattern was revealed that aligned with distinct stages of the downswing. Artificially controlling and optimizing the hub path of the better golfer in the group indicated that a non-circular hub path was superior to a constant radius path in minimizing the kinetic loading while generating the highest possible club head velocity. The shape and purpose of the hub path geometry appears to result from a complex combination of achieving equilibrium between the golfer and the club, and a purposeful configuring of the path to control the outward movement of the club while minimizing the kinetic loading on the golfer yet transferring the maximum kinetic quantities to the club. Describing the downswing relative to the hub path phasing is presented and was found to be informative since the phases align with significant swing, kinetic and kinematic markers. These findings challenge golf swing modeling methodologies which fix the center-of-curvature of the hub path thus constraining it to constant radius motion. Key pointsThe golf swing hub path was found to have a complex geometry with significantly changing radii, and a constantly moving center-of-curvature during the downswing.The hub path differed considerably among subjects, however a three phase radius-based pattern was revealed that aligned with distinct stages of the downswing.The shape and purpose of the hub path geometry appears to result from a complex combination of achieving equilibrium between the golfer and the club, and a purposeful configuring of the path to control the outward movement of the club while minimizing the kinetic loading on the golfer yet transferring the maximum kinetic quantities to the club.

Formation and characterization of a reactive chromium(v)–oxo complex: mechanistic insight into hydrogen-atom transfer reactions† †Electronic supplementary information (ESI) available: Crystallographic data of 2 and 3 in CIF, ESI-TOF-MS, UV-vis, ESR, DFT calculations, 1H NMR, and GC-MS data. CCDC 1017025 and 1017026. See DOI: 10.1039/c4sc02285h Click here for additional data file.

PubMed Central

Kaida, Suzue; Ishizuka, Tomoya; Sakaguchi, Miyuki; Ogura, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari

2015-01-01

A mononuclear Cr(v)–oxo complex, [CrV(O)(6-COO–-tpa)](BF4)2 (1; 6-COO–-tpa = N,N-bis(2-pyridylmethyl)-N-(6-carboxylato-2-pyridylmethyl)amine) was prepared through the reaction of a Cr(iii) precursor complex with iodosylbenzene as an oxidant. Characterization of 1 was achieved using ESI-MS spectrometry, electron paramagnetic resonance, UV-vis, and resonance Raman spectroscopies. The reduction potential (E red) of 1 was determined to be 1.23 V vs. SCE in acetonitrile based on analysis of the electron-transfer (ET) equilibrium between 1 and a one-electron donor, [RuII(bpy)3]2+ (bpy = 2,2′-bipyridine). The reorganization energy (λ) of 1 was also determined to be 1.03 eV in ET reactions from phenol derivatives to 1 on the basis of the Marcus theory of ET. The smaller λ value in comparison with that of an Fe(iv)–oxo complex (2.37 eV) is caused by the small structural change during ET due to the dπ character of the electron-accepting LUMO of 1. When benzyl alcohol derivatives (R-BA) with different oxidation potentials were employed as substrates, corresponding aldehydes were obtained as the 2e–-oxidized products in moderate yields as determined from 1H NMR and GC-MS measurements. One-step UV-vis spectral changes were observed in the course of the oxidation reactions of BA derivatives by 1 and a kinetic isotope effect (KIE) was observed in the oxidation reactions for deuterated BA derivatives at the benzylic position as substrates. These results indicate that the rate-limiting step is a concerted proton-coupled electron transfer (PCET) from substrate to 1. In sharp contrast, in the oxidation of trimethoxy-BA (E ox = 1.22 V) by 1, trimethoxy-BA radical cation was observed by UV-vis spectroscopy. Thus, it was revealed that the mechanism of the oxidation reaction changed from one-step PCET to stepwise ET–proton transfer (ET/PT), depending on the redox potentials of R-BA. PMID:29560181

Perceptual learning modules in mathematics: enhancing students' pattern recognition, structure extraction, and fluency.

PubMed

Kellman, Philip J; Massey, Christine M; Son, Ji Y

2010-04-01

Learning in educational settings emphasizes declarative and procedural knowledge. Studies of expertise, however, point to other crucial components of learning, especially improvements produced by experience in the extraction of information: perceptual learning (PL). We suggest that such improvements characterize both simple sensory and complex cognitive, even symbolic, tasks through common processes of discovery and selection. We apply these ideas in the form of perceptual learning modules (PLMs) to mathematics learning. We tested three PLMs, each emphasizing different aspects of complex task performance, in middle and high school mathematics. In the MultiRep PLM, practice in matching function information across multiple representations improved students' abilities to generate correct graphs and equations from word problems. In the Algebraic Transformations PLM, practice in seeing equation structure across transformations (but not solving equations) led to dramatic improvements in the speed of equation solving. In the Linear Measurement PLM, interactive trials involving extraction of information about units and lengths produced successful transfer to novel measurement problems and fraction problem solving. Taken together, these results suggest (a) that PL techniques have the potential to address crucial, neglected dimensions of learning, including discovery and fluent processing of relations; (b) PL effects apply even to complex tasks that involve symbolic processing; and (c) appropriately designed PL technology can produce rapid and enduring advances in learning. Copyright © 2009 Cognitive Science Society, Inc.

Synthesis, spectroscopic, thermal and antimicrobial investigations of charge-transfer complexes formed from the drug procaine hydrochloride with quinol, picric acid and TCNQ

NASA Astrophysics Data System (ADS)

Adam, Abdel Majid A.

2012-12-01

Intermolecular charge-transfer or proton-transfer complexes between the drug procaine hydrochloride (PC-HCl) as a donor and quinol (QL), picric acid (PA) or 7,7',8,8'-tetracyanoquinodimethane (TCNQ) as a π-acceptor have been synthesized and spectroscopically studied in methanol at room temperature. Based on elemental analyses and photometric titrations, the stoichiometry of the complexes (donor:acceptor molar ratios) was determined to be 1:1 for all three complexes. The formation constant (KCT), molar extinction coefficient (ɛCT) and other spectroscopic data have been determined using the Benesi-Hildebrand method and its modifications. The newly synthesized CT complexes have been characterized via elemental analysis, IR, Raman, 1H NMR, and electronic absorption spectroscopy. The morphological features of these complexes were investigated using scanning electron microscopy (SEM), and the sharp, well-defined Bragg reflections at specific 2θ angles have been identified from the powder X-ray diffraction patterns. Thermogravimetric analyses (TGAs) and kinetic thermodynamic parameters were also used to investigate the thermal stability of the synthesized solid CT complexes. Finally, the CT complexes were screened for their antibacterial and antifungal activities against various bacterial and fungal strains, and only the complex obtained using picric acid exhibited moderate antibacterial activity against all of the tested strains.

Function Transfer in Human Operant Experiments: The Role of Stimulus Pairings

ERIC Educational Resources Information Center

Tonneau, Francois; Gonzalez, Carmen

2004-01-01

Although function transfer often has been studied in complex operant procedures (such as matching to sample), whether operant reinforcement actually produces function transfer in such settings has not been established. The present experiments, with high school students as subjects, suggest that stimulus pairings can promote function transfer in…

Turnarounds to Transfer: Design beyond the Modes

ERIC Educational Resources Information Center

Eddy, Jennifer

2014-01-01

In "Turnarounds to Transfer," teachers design a collection of tasks toward the summative performance goal but go beyond the Communicative mode criteria: they must assess for transfer. Transfer design criteria must include a complexity or variation that make learners engage critical thinking skills and call upon a repertoire of knowledge…

Chloroplast biogenesis 87: Evidence of resonance excitation energy transfer between tetrapyrrole intermediates of the chlorophyll biosynthetic pathway and chlorophyll a.

PubMed

Kolossov, Vladimir L; Kopetz, Karen J; Rebeiz, Constantin A

2003-08-01

The thorough understanding of photosynthetic membrane assembly requires a deeper knowledge of the coordination of chlorophyll (Chl) and thylakoid apoprotein biosynthesis. As a working model for future investigations, we have proposed three Chl-thylakoid apoprotein biosynthesis models, namely, a single-branched Chl biosynthetic pathway (SBP) single-location model, an SBP multilocation model and a multibranched Chl biosynthetic pathway (MBP) sublocation model. Rejection or validation of these models can be probed by determination of resonance excitation energy transfer between various tetrapyrrole intermediates of the Chl biosynthetic pathway and various thylakoid Chl-protein complexes. In this study we describe the detection of resonance energy transfer between protoporphyrin IX (Proto), Mg-Proto and its monomethyl ester (Mp(e)) and divinyl and monovinyl protochlorophyllide a (Pchlide a) and several Chl-protein complexes. Induction of various amounts of tetrapyrrole accumulation in green photoperiodically grown cucumber cotyledons and barley leaves was achieved by dark incubation of excised tissues with delta-aminolevulinic acid (ALA) and various concentrations of 2,2'-dipyridyl for various periods of time. Controls were incubated in distilled water. After plastid isolation, treated and control plastids were diluted in buffered glycerol to the same Chl concentration. Excitation spectra were then recorded at 77 K at emission maxima of about 686, 694 and 738 nm. Resonance excitation energy transfer from Proto, Mp(e) and Pchlide a to Chl-protein complexes emitting at 686, 694 and 738 nm was observed by calculation of treated minus control difference excitation spectra. The occurrence of resonance excitation energy transfer between anabolic tetrapyrroles and Chl-protein complexes appeared as well-defined excitation bands with excitation maxima corresponding to those of Proto, Mp(e) and Pchlide a. Furthermore, it appeared that resonance excitation energy transfer from multiple short-wavelength, medium-wavelength and long-wavelength Proto, Mp(e) and Chlide a sites to various Chl-protein complexes took place. Because resonance excitation transfer from donors to acceptors cannot take place at distances larger than 100 A, it is proposed that the observed resonance excitation energy transfers are not compatible with the SBP single-location Chl biosynthesis thylakoid membrane biogenesis model. The latter assumes that a single-branched Chl biosynthetic pathway located in the center of a 450 x 130 A photosynthetic unit generates all of the Chl needed for the assembly of all Chl-protein complexes.

The universal ancestor

NASA Technical Reports Server (NTRS)

Woese, C.

1998-01-01

A genetic annealing model for the universal ancestor of all extant life is presented; the name of the model derives from its resemblance to physical annealing. The scenario pictured starts when "genetic temperatures" were very high, cellular entities (progenotes) were very simple, and information processing systems were inaccurate. Initially, both mutation rate and lateral gene transfer levels were elevated. The latter was pandemic and pervasive to the extent that it, not vertical inheritance, defined the evolutionary dynamic. As increasingly complex and precise biological structures and processes evolved, both the mutation rate and the scope and level of lateral gene transfer, i.e., evolutionary temperature, dropped, and the evolutionary dynamic gradually became that characteristic of modern cells. The various subsystems of the cell "crystallized," i.e., became refractory to lateral gene transfer, at different stages of "cooling," with the translation apparatus probably crystallizing first. Organismal lineages, and so organisms as we know them, did not exist at these early stages. The universal phylogenetic tree, therefore, is not an organismal tree at its base but gradually becomes one as its peripheral branchings emerge. The universal ancestor is not a discrete entity. It is, rather, a diverse community of cells that survives and evolves as a biological unit. This communal ancestor has a physical history but not a genealogical one. Over time, this ancestor refined into a smaller number of increasingly complex cell types with the ancestors of the three primary groupings of organisms arising as a result.

Nature and potency interactions of the hydrogen bond through the NBO analysis for charge transfer complex between 2-amino-4-hydroxy-6-methylpyrimidine and 2,3-pyrazinedicarboxylic acid

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Alam, Mohammad Jane; Bhat, Sheeraz Ahmad; Ahmad, Shabbir; Ahmad, Afaq

2018-05-01

The intermolecular interactions in complex formation between 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) and 2,3-pyrazinedicarboxylicacid (PDCA) have been explored using density functional theory calculations. The isolated 1:1 molecular geometry of proton transfer (PT) complex between AHMP and PDCA has been optimized on a counterpoise corrected potential energy surface (PES) at DFT-B3LYP/6-31G(d,p) level of theory in the gaseous phase. Further, the formation of hydrogen bonded charge transfer (HBCT) complex between PDCA and AHMP has been also discussed. PT energy barrier between two extremes is calculated using potential energy surface (PES) scan by varying bond length. The intermolecular interactions have been analyzed from theoretical perspective of natural bond orbital (NBO) analysis. In addition, the interaction energy between molecular fragments involved in the complex formation has been also computed by counterpoise procedure at same level of theory.

Synthesis, structural, spectroscopic and optical studies of charge transfer complex salts.

PubMed

Manikandan, Maruthappan; Mahalingam, Thaiyan; Hayakawa, Yasuhiro; Ravi, Ganesan

2013-01-15

New charge transfer molecular complex adducts of picric acid (C6H3N3O7) with triethylamine (C6H15N) and dimethylformamide (HCON(CH3)2) were synthesized successfully for the first time. Chemical composition and stoichiometry of the synthesized complex salts were verified by CHN elemental analysis. Solubility of the complex salts have been determined by gravimetric method and single crystals of two new salts were grown by low temperature solution growth technique. Crystal system, crystalline nature and cell parameters of the grown crystals were determined by single crystal X-ray diffraction (SXRD) and powder X-ray diffraction (PXRD) analyses. The formations of the charge-transfer complex, functional groups and the modes of vibrations have been confirmed by Fourier transform infrared (FTIR) spectroscopy. In order to know the linear and nonlinear optical suitability for device fabrication, UV-Vis (UV) spectral analysis and relative second harmonic generation (SHG) efficiency test were performed for the grown crystals. Copyright © 2012 Elsevier B.V. All rights reserved.

A mixed valence zinc dithiolene system with spectator metal and reactor ligands.

PubMed

Ratvasky, Stephen C; Mogesa, Benjamin; van Stipdonk, Michael J; Basu, Partha

2016-08-16

Neutral complexes of zinc with N,N'-diisopropylpiperazine-2,3-dithione ( i Pr 2 Dt 0 ) and N,N'-dimethylpiperazine-2,3-dithione (Me 2 Dt 0 ) with chloride or maleonitriledithiolate (mnt 2- ) as coligands have been synthesized and characterized. The molecular structures of these zinc complexes have been determined using single crystal X-ray diffractometry. Complexes recrystallize in monoclinic P type systems with zinc adopting a distorted tetrahedral geometry. Two zinc complexes with mixed-valent dithiolene ligands exhibit ligand-to-ligand charge transfer bands. Optimized geometries, molecular vibrations and electronic structures of charge-transfer complexes were calculated using density functional theory (B3LYP/6-311G+(d,p) level). Redox orbitals are shown to be almost exclusively ligand in nature, with a HOMO based heavily on the electron-rich maleonitriledithiolate ligand, and a LUMO comprised mostly of the electron-deficient dithione ligand. Charge transfer is thus believed to proceed from dithiolate HOMO to dithione LUMO, showing ligand-to-ligand redox interplay across a d 10 metal.

Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

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

Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.

The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg 2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg 2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg 2+ binds first to the M1 site as a complex with ATP and is followed by Mg 2+ binding to themore » M2 site. Furthermore, the target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.« less

Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

DOE PAGES

Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.; ...

2015-11-12

The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg 2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg 2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg 2+ binds first to the M1 site as a complex with ATP and is followed by Mg 2+ binding to themore » M2 site. Furthermore, the target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.« less

Spectroscopic and physical measurements on charge-transfer complexes: Interactions between norfloxacin and ciprofloxacin drugs with picric acid and 3,5-dinitrobenzoic acid acceptors

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; Elfalaky, A.; Elesh, Eman

2011-03-01

Charge-transfer complexes formed between norfloxacin (nor) or ciprofloxacin (cip) drugs as donors with picric acid (PA) and/or 3,5-dinitrobenzoic acid (DNB) as π-acceptors have been studied spectrophotometrically in methanol solvent at room temperature. The results indicated the formation of CT-complexes with molar ratio1:1 between donor and acceptor at maximum CT-bands. In the terms of formation constant ( KCT), molar extinction coefficient ( ɛCT), standard free energy (Δ Go), oscillator strength ( f), transition dipole moment (μ), resonance energy ( RN) and ionization potential ( ID) were estimated. IR, H NMR, UV-Vis techniques, elemental analyses (CHN) and TG-DTG investigations were used to characterize the structural of charge-transfer complexes. It indicates that the CT interaction was associated with a proton migration from each acceptor to nor or cip donors which followed by appearing intermolecular hydrogen bond. In addition, X-ray investigation was carried out to scrutinize the crystal structure of the resulted CT-complexes.

Synthesis, structural, spectroscopic and optical studies of charge transfer complex salts

NASA Astrophysics Data System (ADS)

Manikandan, Maruthappan; Mahalingam, Thaiyan; Hayakawa, Yasuhiro; Ravi, Ganesan

2013-01-01

New charge transfer molecular complex adducts of picric acid (C6H3N3O7) with triethylamine (C6H15N) and dimethylformamide (HCON(CH3)2) were synthesized successfully for the first time. Chemical composition and stoichiometry of the synthesized complex salts were verified by CHN elemental analysis. Solubility of the complex salts have been determined by gravimetric method and single crystals of two new salts were grown by low temperature solution growth technique. Crystal system, crystalline nature and cell parameters of the grown crystals were determined by single crystal X-ray diffraction (SXRD) and powder X-ray diffraction (PXRD) analyses. The formations of the charge-transfer complex, functional groups and the modes of vibrations have been confirmed by Fourier transform infrared (FTIR) spectroscopy. In order to know the linear and nonlinear optical suitability for device fabrication, UV-Vis (UV) spectral analysis and relative second harmonic generation (SHG) efficiency test were performed for the grown crystals.

Electron-transfer reactions of cobalt(III) complexes. 1. The kinetic investigation of the reduction of various surfactant cobalt(III) complexes by iron(II) in surface active ionic liquids

NASA Astrophysics Data System (ADS)

Nagaraj, Karuppiah; Senthil Murugan, Krishnan; Thangamuniyandi, Pilavadi; Sakthinathan, Subramanian

2015-05-01

The kinetics of outer sphere electron transfer reaction of surfactant cobalt(III) complex ions, cis-[Co(en)2(C12H25NH2)2]3+ (1), cis-[Co(dp)2(C12H25NH2)2]3+ (2), cis-[Co(trien)(C12H25NH2)2]3+ (3), cis-[Co(bpy)2(C12H25NH2)2]3+ (4) and cis-[Co(phen)2(C12H25NH2)2]3+ (5) (en: ethylenediamine, dp: diaminopropane, trien : triethylenetetramine, bpy: 2,2‧-bipyridyl, phen: 1,10-phenanthroline and C12H25NH2 : dodecylamine) have been interrogated by Fe2+ ion in ionic liquid (1-butyl-3-methylimidazoliumbromide) medium at different temperatures (298, 303, 308, 313, 318 and 323 K) by the spectrophotometry method under pseudo first order conditions using an excess of the reductant. Experimentally the reactions were found to be of second order and the electron transfer as outer sphere. The second order rate constant for the electron transfer reaction in ionic liquids was found to increase with increase in the concentration of all these surfactant cobalt(III) complexes. Among these complexes (from en to phen ligand), complex containing the phenanthroline ligand rate is higher compared to other complexes. By assuming the outer sphere mechanism, the results have been explained based on the presence of aggregated structures containing cobalt(III) complexes at the surface of ionic liquids formed by the surfactant cobalt(III) complexes in the reaction medium. The activation parameters (enthalpy of activation ΔH‡ and entropy of activation ΔS‡) of the reaction have been calculated which substantiate the kinetics of the reaction.

Charge-transfer complexes of sulfamethoxazole drug with different classes of acceptors

NASA Astrophysics Data System (ADS)

Refat, Moamen S.; El-Korashy, Sabry A.; El-Deen, Ibrahim M.; El-Sayed, Shaima M.

2010-09-01

The charge-transfer complexes of the donor sulfamethoxazole (SZ) with iodine (I 2), 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), p-chloranil (CHL) and picric acid (PA) have been studied spectrophotometrically in chloroform or methanol at room temperature using absorption spectrophotometer. The results indicate that formation of CT-complexes in case of four acceptors. The stoichiometry of the complexes was found to be 1:1 ratio by molar ratio method between donor and acceptor with maximum absorption bands (CT band). The data are discussed in terms of formation constant ( KCT), molar extinction coefficient ( ɛCT), standard free energy (Δ G°), oscillator strength (ƒ), transition dipole moment ( μ), resonance energy ( RN) and ionization potential ( ID). The results indicate that the formation constant ( KCT) for the complexes were shown to be dependent upon the nature of electron acceptor, donor and polarity of solvents which were used. IR, 1H NMR, mass spectra, UV-Vis techniques, elemental analyses (CHN) and TG-DTG investigation were used to characterize the four sulfamethoxazole charge-transfer complexes.

Report of a Planning Conference for Solar Technology Information Transfer. Austin, Texas, 12-13 June 1979).

ERIC Educational Resources Information Center

Southwestern Library Association, Stillwater, OK.

Charged with the responsibility of determining the best way to plan for solar technology information transfer within the state of Texas, participants in the Planning Conference for Solar Technology Information Transfer met to discuss the many ongoing activities related to energy information dissemination, to analyze the resources available in…

Thrive or overload? The effect of task complexity on novices' simulation-based learning.

PubMed

Haji, Faizal A; Cheung, Jeffrey J H; Woods, Nicole; Regehr, Glenn; de Ribaupierre, Sandrine; Dubrowski, Adam

2016-09-01

Fidelity is widely viewed as an important element of simulation instructional design based on its purported relationship with transfer of learning. However, higher levels of fidelity may increase task complexity to a point at which novices' cognitive resources become overloaded. In this experiment, we investigate the effects of variations in task complexity on novices' cognitive load and learning during simulation-based procedural skills training. Thirty-eight medical students were randomly assigned to simulation training on a simple or complex lumbar puncture (LP) task. Participants completed four practice trials on this task (skill acquisition). After 10 days of rest, all participants completed one additional trial on their assigned task (retention) and one trial on a 'very complex' simulation designed to be similar to the complex task (transfer). We assessed LP performance and cognitive load on each trial using multiple measures. In both groups, LP performance improved significantly during skill acquisition (p ≤ 0.047, f = 0.29-0.96) and was maintained at retention. The simple task group demonstrated superior performance compared with the complex task group throughout these phases (p ≤ 0.002, d = 1.13-2.31). Cognitive load declined significantly in the simple task group (p < 0.009, f = 0.48-0.76), but not in the complex task group during skill acquisition, and remained lower at retention (p ≤ 0.024, d = 0.78-1.39). Between retention and transfer, LP performance declined and cognitive load increased in the simple task group, whereas both remained stable in the complex task group. At transfer, no group differences were observed in LP performance and cognitive load, except that the simple task group made significantly fewer breaches of sterility (p = 0.023, d = 0.80). Reduced task complexity was associated with superior LP performance and lower cognitive load during skill acquisition and retention, but mixed results on transfer to a more complex task. These results indicate that task complexity is an important factor that may mediate (via cognitive overload) the relationship between instructional design elements (e.g. fidelity) and simulation-based learning outcomes. © 2016 John Wiley & Sons Ltd and The Association for the Study of Medical Education.

Spectroscopic investigation on the energy transfer process in photosynthetic apparatus of cyanobacteria

NASA Astrophysics Data System (ADS)

Li, Ye; Wang, Bei; Ai, Xi-Cheng; Zhang, Xing-Kang; Zhao, Jing-Quan; Jiang, Li-Jin

2004-06-01

In this work, we employ cyanobacteria, Spirulina platensis, and separate their photosynthetic apparatus, phycobilisome (PBS), thylakoid membrane and phycobilisome-thylakoid membrane complex. The steady state absorption spectra, fluorescence spectra and corresponding deconvoluted spectra and picosecond time-resolved spectra are used to investigate the energy transfer process in phycobilisome-thylakoid membrane complex. The results on steady state spectra show chlorophylls of the photosystem II are able to transfer excitation energy to phycobilisome with Chl a molecules selectively excited. The decomposition of the steady state spectra further suggest the uphill energy transfer originate from chlorophylls of photosystem II to cores of phycobilisome, while rods and cores of phycobilisome cannot receive energy from the chlorophylls of photosystem I. The time constant for the back energy transfer process is 18 ps.

Trapped in the coordination sphere: Nitrate ion transfer driven by the cerium(III/IV) redox couple

DOE PAGES

Ellis, Ross J.; Bera, Mrinal K.; Reinhart, Benjamin; ...

2016-11-07

Redox-driven ion transfer between phases underpins many biological and technological processes, including industrial separation of ions. Here we investigate the electrochemical transfer of nitrate anions between oil and water phases, driven by the reduction and oxidation of cerium coordination complexes in oil phases. We find that the coordination environment around the cerium cation has a pronounced impact on the overall redox potential, particularly with regard to the number of coordinated nitrate anions. Our results suggest a new fundamental mechanism for tuning ion transfer between phases; by 'trapping' the migrating ion inside the coordination sphere of a redox-active complex. Here, thismore » presents a new route for controlling anion transfer in electrochemically-driven separation applications.« less

The emergency patient's participation in medical decision-making.

PubMed

Wang, Li-Hsiang; Goopy, Suzanne; Lin, Chun-Chih; Barnard, Alan; Han, Chin-Yen; Liu, Hsueh-Erh

2016-09-01

The purpose of this research was to explore the medical decision-making processes of patients in emergency departments. Studies indicate that patients should be given enough time to acquire relevant information and receive adequate support when they need to make medical decisions. It is difficult to satisfy these requirements in emergency situations. Limited research has addressed the topic of decision-making among emergency patients. This qualitative study used a broadly defined grounded theory approach to explore decision-making in an emergency department in Taiwan. Thirty emergency patients were recruited between June and December 2011 for semi-structured interviews that were audio-taped and transcribed verbatim. The study identified three stages in medical decision-making by emergency patients: predecision (interpreting the problem); decision (a balancing act) and postdecision (reclaiming the self). Transference was identified as the core category and pattern of behaviour through which patients resolved their main concerns. This transference around decision-making represents a type of bricolage. The findings fill a gap in knowledge about the decision-making process among emergency patients. The results inform emergency professionals seeking to support patients faced with complex medical decision-making and suggest an emphasis on informed patient decision-making, advocacy, patient-centred care and in-service education of health staff. © 2016 John Wiley & Sons Ltd.

Evaluating knowledge transfer practices among construction organization in Malaysia

NASA Astrophysics Data System (ADS)

Zaidi, Mohd Azian; Baharuddin, Mohd Nurfaisal; Bahardin, Nur Fadhilah; Yasin, Mohd Fadzil Mat; Nawi, Mohd Nasrun Mohd; Deraman, Rafikullah

2016-08-01

The aims of this paper is to identify a key dimension of knowledge transfer component to improve construction organization performance. It investigates the effectiveness of present knowledge transfer practices currently adopted by the Malaysian construction organizations and examines the relationship between knowledge transfer factors and organizational factors. A survey among 151 respondents including a different contractor registration grade was employed for the study. The survey shows that a seven-teen (17) factors known as creating shared awareness for information sharing, communication, personal skills,individual attitude,training, organizational culture, information technology,motivation, monitoring and supervision, service quality,information accessibility, information supply, socialization process,knowledge tools, coaching and monitoring, staff briefing and information sharing were identify as a key dimension for knowledge transfer success. This finding suggest that through improvement of each factor, the recognition of the whole strategic knowledge transfer process can be increase thus helping to strengthen the Malaysian construction organization for competitive advantages.

Stereolithographic Surgical Template: A Review

PubMed Central

Dandekeri, Shilpa Sudesh; Sowmya, M.K.; Bhandary, Shruthi

2013-01-01

Implant placement has become a routine modality of dental care.Improvements in surgical reconstructive methods as well as increased prosthetic demands,require a highly accurate diagnosis, planning and placement. Recently,computer-aided design and manufacturing have made it possible to use data from computerised tomography to not only plan implant rehabilitation,but also transfer this information to the surgery.A review on one of this technique called Stereolithography is presented in this article.It permits graphic and complex 3D implant placement and fabrication of stereolithographic surgical templates. Also offers many significant benefits over traditional procedures. PMID:24179955

Spectral and spread-spectral teleportation

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

Humble, Travis S.

2010-06-15

We report how quantum information encoded into the spectral degree of freedom of a single-photon state may be teleported using a finite spectrally entangled biphoton state. We further demonstrate how the bandwidth of the teleported wave form can be controllably and coherently dilated using a spread-spectral variant of teleportation. We calculate analytical expressions for the fidelities of spectral and spread-spectral teleportation when complex-valued Gaussian states are transferred using a proposed experimental approach. Finally, we discuss the utility of these techniques for integrating broad-bandwidth photonic qubits with narrow-bandwidth receivers in quantum communication systems.

Implantable neurotechnologies: bidirectional neural interfaces--applications and VLSI circuit implementations.

PubMed

Greenwald, Elliot; Masters, Matthew R; Thakor, Nitish V

2016-01-01

A bidirectional neural interface is a device that transfers information into and out of the nervous system. This class of devices has potential to improve treatment and therapy in several patient populations. Progress in very large-scale integration has advanced the design of complex integrated circuits. System-on-chip devices are capable of recording neural electrical activity and altering natural activity with electrical stimulation. Often, these devices include wireless powering and telemetry functions. This review presents the state of the art of bidirectional circuits as applied to neuroprosthetic, neurorepair, and neurotherapeutic systems.

Bidirectional Neural Interfaces

PubMed Central

Masters, Matthew R.; Thakor, Nitish V.

2016-01-01

A bidirectional neural interface is a device that transfers information into and out of the nervous system. This class of devices has potential to improve treatment and therapy in several patient populations. Progress in very-large-scale integration (VLSI) has advanced the design of complex integrated circuits. System-on-chip (SoC) devices are capable of recording neural electrical activity and altering natural activity with electrical stimulation. Often, these devices include wireless powering and telemetry functions. This review presents the state of the art of bidirectional circuits as applied to neuroprosthetic, neurorepair, and neurotherapeutic systems. PMID:26753776

A tunable few electron triple quantum dot

NASA Astrophysics Data System (ADS)

Gaudreau, L.; Kam, A.; Granger, G.; Studenikin, S. A.; Zawadzki, P.; Sachrajda, A. S.

2009-11-01

In this paper, we report on a tunable few electron lateral triple quantum dot design. The quantum dot potentials are arranged in series. The device is aimed at studies of triple quantum dot properties where knowing the exact number of electrons is important as well as quantum information applications involving electron spin qubits. We demonstrate tuning strategies for achieving required resonant conditions such as quadruple points where all three quantum dots are on resonance. We find that in such a device resonant conditions at specific configurations are accompanied by complex charge transfer behavior.

Energy transfer in light-harvesting complexes LHCII and CP29 of spinach studied with three pulse echo peak shift and transient grating.

PubMed

Salverda, Jante M; Vengris, Mikas; Krueger, Brent P; Scholes, Gregory D; Czarnoleski, Adam R; Novoderezhkin, Vladimir; van Amerongen, Herbert; van Grondelle, Rienk

2003-01-01

Three pulse echo peak shift and transient grating (TG) measurements on the plant light-harvesting complexes LHCII and CP29 are reported. The LHCII complex is by far the most abundant light-harvesting complex in higher plants and fulfills several important physiological functions such as light-harvesting and photoprotection. Our study is focused on the light-harvesting function of LHCII and the very similar CP29 complex and reveals hitherto unresolved excitation energy transfer processes. All measurements were performed at room temperature using detergent isolated complexes from spinach leaves. Both complexes were excited in their Chl b band at 650 nm and in the blue shoulder of the Chl a band at 670 nm. Exponential fits to the TG and three pulse echo peak shift decay curves were used to estimate the timescales of the observed energy transfer processes. At 650 nm, the TG decay can be described with time constants of 130 fs and 2.2 ps for CP29, and 300 fs and 2.8 ps for LHCII. At 670 nm, the TG shows decay components of 230 fs and 6 ps for LHCII, and 300 fs and 5 ps for CP29. These time constants correspond to well-known energy transfer processes, from Chl b to Chl a for the 650 nm TG and from blue (670 nm) Chl a to red (680 nm) Chl a for the 670 nm TG. The peak shift decay times are entirely different. At 650 nm we find times of 150 fs and 0.5-1 ps for LHCII, and 360 fs and 3 ps for CP29, which we can associate mainly with Chl b <--> Chl b energy transfer. At 670 nm we find times of 140 fs and 3 ps for LHCII, and 3 ps for CP29, which we can associate with fast (only in LHCII) and slow transfer between relatively blue Chls a or Chl a states. From the occurrence of both fast Chl b <--> Chl b and fast Chl b --> Chl a transfer in CP29, we conclude that at least two mixed binding sites are present in this complex. A detailed comparison of our observed rates with exciton calculations on both CP29 and LHCII provides us with more insight in the location of these mixed sites. Most importantly, for CP29, we find that a Chl b pair must be present in some, but not all, complexes, on sites A(3) and B(3). For LHCII, the observed rates can best be understood if the same pair, A(3) and B(3), is involved in both fast Chl b <--> Chl b and fast Chl a <--> Chl a transfer. Hence, it is likely that mixed sites also occur in the native LHCII complex. Such flexibility in chlorophyll binding would agree with the general flexibility in aggregation form and xanthophyll binding of the LHCII complex and could be of use for optimizing the role of LHCII under specific circumstances, for example under high-light conditions. Our study is the first to provide spectroscopic evidence for mixed binding sites, as well as the first to show their existence in native complexes.

Influence of Humic Acid Complexation with Metal Ions on Extracellular Electron Transfer Activity.

PubMed

Zhou, Shungui; Chen, Shanshan; Yuan, Yong; Lu, Qin

2015-11-23

Humic acids (HAs) can act as electron shuttles and mediate biogeochemical cycles, thereby influencing the transformation of nutrients and environmental pollutants. HAs commonly complex with metals in the environment, but few studies have focused on how these metals affect the roles of HAs in extracellular electron transfer (EET). In this study, HA-metal (HA-M) complexes (HA-Fe, HA-Cu, and HA-Al) were prepared and characterized. The electron shuttle capacities of HA-M complexes were experimentally evaluated through microbial Fe(III) reduction, biocurrent generation, and microbial azoreduction. The results show that the electron shuttle capacities of HAs were enhanced after complexation with Fe but were weakened when using Cu or Al. Density functional theory calculations were performed to explore the structural geometry of the HA-M complexes and revealed the best binding sites of the HAs to metals and the varied charge transfer rate constants (k). The EET activity of the HA-M complexes were in the order HA-Fe > HA-Cu > HA-Al. These findings have important implications for biogeochemical redox processes given the ubiquitous nature of both HAs and various metals in the environment.

Spectroscopic investigations of the charge-transfer interaction between the drug reserpine and different acceptors: Towards understanding of drug-receptor mechanism

NASA Astrophysics Data System (ADS)

Eldaroti, Hala H.; Gadir, Suad A.; Refat, Moamen S.; Adam, Abdel Majid A.

2013-11-01

The study of the charge-transfer interaction of the drugs may be useful in understanding the drug-receptor interactions and the mechanism of drug action. Structural and thermal stability of charge-transfer (CT) complexes formed between the drug reserpine (Res) as a donor and quinol (QL), picric acid (PA), tetracyanoquinodimethane (TCNQ) or dichlorodicyanobenzoquinone (DDQ) as acceptors were reported. Elemental analysis, electronic absorption, spectrophotometric titration, IR, Raman, 1H NMR and X-ray powder diffraction (XRD) were used to characterize the new products. The thermal stability of the synthesized CT complexes was investigated using thermogravimetric (TG) analyses, and the morphology and particle size of these complexes were obtained from scanning electron microscopy (SEM). The stoichiometry of the complexes (donor:acceptor molar ratio) was determined to be 1:1 for all complexes. Accordingly the formed CT complexes could be formulated as [(Res)(QL)], [(Res)(PA)], [(Res)(TCNQ)] and [(Res)(DDQ)]. It was found that the obtained CT complexes are nanoscale, semi-crystalline particles, thermally stable and formed through spontaneous reaction. The results obtained herein are satisfactory for estimation of drug Res in the pharmaceutical form.

Energy transfer dynamics in Light-Harvesting Dendrimers

NASA Astrophysics Data System (ADS)

Melinger, Joseph S.; McMorrow, Dale; Kleiman, Valeria D.

2002-03-01

We explore energy transfer dynamics in light-harvesting phenylacetylene symmetric and asymmetric dendrimers. Femtosecond pump-probe spectroscopy is used to probe the ultrafast dynamics of electronic excitations in these dendrimers. The backbone of the macromolecule consists of branches of increasing conjugation length, creating an energy gradient, which funnels energy to an accepting perylene trap. In the case of the symmetric dendrimer (nanostar), the energy transfer efficiency is known to approach nearly unity, although the nature and timescale of the energy transfer process is still unknown. For the asymmetric dendrimers, energy transfer efficiencies are very high, with the possibility of more complex transfer processes. We experimentally monitor the transport of excitons through the light-harvesting dendrimer. The transients show a number of components, with timescales ranging from <300fs to several tens of picoseconds, revealing the complex photophysics taking place in these macromolecules. We interpret our results in terms of the Förster mechanism in which energy transfer occurs through dipole-dipole interactions.

Carotenoid-bacteriochlorophyll energy transfer in LH2 complexes studied with 10-fs time resolution.

PubMed

Polli, Dario; Cerullo, Giulio; Lanzani, Guglielmo; De Silvestri, Sandro; Hashimoto, Hideki; Cogdell, Richard J

2006-04-01

In this report, we present a study of carotenoid-bacteriochlorophyll energy transfer processes in two peripheral light-harvesting complexes (known as LH2) from purple bacteria. We use transient absorption spectroscopy with approximately 10 fs temporal resolution, which is necessary to observe the very fast energy relaxation processes. By comparing excited-state dynamics of the carotenoids in organic solvents and inside the LH2 complexes, it has been possible to directly evaluate their energy transfer efficiency to the bacteriochlorophylls. In the case of okenone in the LH2 complex from Chromatium purpuratum, we obtained an energy transfer efficiency of etaET2=63+/-2.5% from the optically active excited state (S2) and etaET1=61+/-2% from the optically dark state (S1); for rhodopin glucoside contained in the LH2 complex from Rhodopseudomonas acidophila these values become etaET2=49.5+/-3.5% and etaET1=5.1+/-1%. The measurements also enabled us to observe vibrational energy relaxation in the carotenoids' S1 state and real-time collective vibrational coherence initiated by the ultrashort pump pulses. Our results are important for understanding the dynamics of early events of photosynthesis and relating it to the structural arrangement of the chromophores.

Activations in gray and white matter are modulated by uni-manual responses during within and inter-hemispheric transfer: effects of response hand and right-handedness.

PubMed

Diwadkar, Vaibhav A; Bellani, Marcella; Chowdury, Asadur; Savazzi, Silvia; Perlini, Cinzia; Marinelli, Veronica; Zoccatelli, Giada; Alessandrini, Franco; Ciceri, Elisa; Rambaldelli, Gianluca; Ruggieri, Mirella; Carlo Altamura, A; Marzi, Carlo A; Brambilla, Paolo

2017-08-14

Because the visual cortices are contra-laterally organized, inter-hemispheric transfer tasks have been used to behaviorally probe how information briefly presented to one hemisphere of the visual cortex is integrated with responses resulting from the ipsi- or contra-lateral motor cortex. By forcing rapid information exchange across diverse regions, these tasks robustly activate not only gray matter regions, but also white matter tracts. It is likely that the response hand itself (dominant or non-dominant) modulates gray and white matter activations during within and inter-hemispheric transfer. Yet the role of uni-manual responses and/or right hand dominance in modulating brain activations during such basic tasks is unclear. Here we investigated how uni-manual responses with either hand modulated activations during a basic visuo-motor task (the established Poffenberger paradigm) alternating between inter- and within-hemispheric transfer conditions. In a large sample of strongly right-handed adults (n = 49), we used a factorial combination of transfer condition [Inter vs. Within] and response hand [Dominant(Right) vs. Non-Dominant (Left)] to discover fMRI-based activations in gray matter, and in narrowly defined white matter tracts. These tracts were identified using a priori probabilistic white matter atlases. Uni-manual responses with the right hand strongly modulated activations in gray matter, and notably in white matter. Furthermore, when responding with the left hand, activations during inter-hemispheric transfer were strongly predicted by the degree of right-hand dominance, with increased right-handedness predicting decreased fMRI activation. Finally, increasing age within the middle-aged sample was associated with a decrease in activations. These results provide novel evidence of complex relationships between uni-manual responses in right-handed subjects, and activations during within- and inter-hemispheric transfer suggest that the organization of the motor system exerts sophisticated functional effects. Moreover, our evidence of activation in white matter tracts is consistent with prior studies, confirming fMRI-detectable white matter activations which are systematically modulated by experimental condition.

Calculation of flow about posts and powerhead model

NASA Technical Reports Server (NTRS)

1988-01-01

A large number of computational fluid mechanics (CFD) problems were investigated. The primary studies include: the analysis of the turnaround duct/hot gas manifold/transfer tubes (fuel side) of the Space Shuttle Main Engine (SSME); the analysis of the LOX-T manifold (oxidizer side) of the SSME; the analysis of hydrogen accumulation in the Vandeburg flame trench; and modification of the Intel/VT241 systems to accommodate the EADS and PLOT 3D. Some of the analyses were exploratory in nature, using the CONTINUSYS code to provide preliminary information to enhance understanding of the problem, while in other the primary thrust was to acquire design information. In all cases the ability to predict information rapidly in these very complex analyses is seen to be an important demonstration of the power and utility of this mature predictive capability.

2013 MOLECULAR ENERGY TRANSFER GORDON RESEARCH CONFERENCE (JANUARY 13-18, 2013 - VENTURA BEACH MARRIOTT, VENTURA CA

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

Reid, Scott A.

2012-10-18

Sessions covered all areas of molecular energy transfer, with 10 sessions of talks and poster sessions covering the areas of :  Energy Transfer in Inelastic and Reactive Scattering  Energy Transfer in Photoinitiated and Unimolecular Reactions  Non-adiabatic Effects in Energy Transfer  Energy Transfer at Surfaces and Interfaces  Energy Transfer in Clusters, Droplets, and Aerosols  Energy Transfer in Solution and Solid  Energy Transfer in Complex Systems  Energy Transfer: New vistas and horizons  Molecular Energy Transfer: Where Have We Been and Where are We Going?

Unprecedented H-atom transfer from water to ketyl radicals mediated by Cp(2)TiCl.

PubMed

Paradas, Miguel; Campaña, Araceli G; Marcos, Maria Luisa; Justicia, Jose; Haidour, Ali; Robles, Rafael; Cárdenas, Diego J; Oltra, J Enrique; Cuerva, Juan M

2010-10-07

The H-atom transfer (HAT) from water to ketyl radicals, mediated by titanocene(iii) aqua-complexes, can explain the Ti(III)-promoted reduction of ketones in aqueous medium better than the conventional House mechanism. Moreover, we also report novel evidences supporting the existence of these titanocene(iii) aqua-complexes.

B800-B850 coherence correlates with energy transfer rates in the LH2 complex of photosynthetic purple bacteria.

PubMed

Smyth, Cathal; Oblinsky, Daniel G; Scholes, Gregory D

2015-12-14

Until recently, no analytical measure of many-body delocalization in open systems had been developed, yet such a measure enables characterization of how molecular excitons delocalize in photosynthetic light-harvesting complexes, and in turn helps us understand quantum coherent aspects of electronic energy transfer. In this paper we apply these measures to a model peripheral light-harvesting complex, LH2 from Rhodopseudomonas acidophila. We find how many chromophores collectively contribute to the "delocalization length" of an excitation within LH2 and how the coherent delocalization is distributed spatially. We also investigate to what extent this delocalization length is effective, by examining the impact of bipartite and multipartite entanglement in inter-ring energy transfer in LH2.

Efficient light-harvesting using non-carbonyl carotenoids: Energy transfer dynamics in the VCP complex from Nannochloropsis oceanica.

PubMed

Keşan, Gürkan; Litvín, Radek; Bína, David; Durchan, Milan; Šlouf, Václav; Polívka, Tomáš

2016-04-01

Violaxanthin-chlorophyll a protein (VCP) from Nannochloropsis oceanica is a Chl a-only member of the LHC family of light-harvesting proteins. VCP binds carotenoids violaxanthin (Vio), vaucheriaxanthin (Vau), and vaucheriaxanthin-ester (Vau-ester). Here we report on energy transfer pathways in the VCP complex. The overall carotenoid-to-Chla energy transfer has efficiency over 90%. Based on their energy transfer properties, the carotenoids in VCP can be divided into two groups; blue carotenoids with the lowest energy absorption band around 480nm and red carotenoids with absorption extended up to 530nm. Both carotenoid groups transfer energy efficiently from their S2 states, reaching efficiencies of ~70% (blue) and ~60% (red). The S1 pathway, however, is efficient only for the red carotenoid pool for which two S1 routes characterized by 0.33 and 2.4ps time constants were identified. For the blue carotenoids the S1-mediated pathway is represented only by a minor route likely involving a hot S1 state. The relaxed S1 state of blue carotenoids decays to the ground state within 21ps. Presence of a fraction of non-transferring red carotenoids with the S1 lifetime of 13ps indicates some specific carotenoid-protein interaction that must shorten the intrinsic S1 lifetime of Vio and/or Vau whose S1 lifetimes in methanol are 26 and 29ps, respectively. The VCP complex from N. oceanica is the first example of a light-harvesting complex binding only non-carbonyl carotenoids with carotenoid-to-chlorophyll energy transfer efficiency over 90%. Copyright © 2015 Elsevier B.V. All rights reserved.

International Co-operation and Trends in Social Science Information Transfer.

ERIC Educational Resources Information Center

Rozsa, Gyorgy; Foldi, Tamas

1980-01-01

Identifies the role and mechanism of information transfer in the social sciences, and surveys selected, significant institutions and organizations (mostly international), which promote such transfer. (RAA)

Front panel engineering with CAD simulation tool

NASA Astrophysics Data System (ADS)

Delacour, Jacques; Ungar, Serge; Mathieu, Gilles; Hasna, Guenther; Martinez, Pascal; Roche, Jean-Christophe

1999-04-01

THe progress made recently in display technology covers many fields of application. The specification of radiance, colorimetry and lighting efficiency creates some new challenges for designers. Photometric design is limited by the capability of correctly predicting the result of a lighting system, to save on the costs and time taken to build multiple prototypes or bread board benches. The second step of the research carried out by company OPTIS is to propose an optimization method to be applied to the lighting system, developed in the software SPEOS. The main features of the tool requires include the CAD interface, to enable fast and efficient transfer between mechanical and light design software, the source modeling, the light transfer model and an optimization tool. The CAD interface is mainly a prototype of transfer, which is not the subjects here. Photometric simulation is efficiently achieved by using the measured source encoding and a simulation by the Monte Carlo method. Today, the advantages and the limitations of the Monte Carlo method are well known. The noise reduction requires a long calculation time, which increases with the complexity of the display panel. A successful optimization is difficult to achieve, due to the long calculation time required for each optimization pass including a Monte Carlo simulation. The problem was initially defined as an engineering method of study. The experience shows that good understanding and mastering of the phenomenon of light transfer is limited by the complexity of non sequential propagation. The engineer must call for the help of a simulation and optimization tool. The main point needed to be able to perform an efficient optimization is a quick method for simulating light transfer. Much work has been done in this area and some interesting results can be observed. It must be said that the Monte Carlo method wastes time calculating some results and information which are not required for the needs of the simulation. Low efficiency transfer system cost a lot of lost time. More generally, the light transfer simulation can be treated efficiently when the integrated result is composed of elementary sub results that include quick analytical calculated intersections. The first axis of research appear. The quick integration research and the quick calculation of geometric intersections. The first axis of research brings some general solutions also valid for multi-reflection systems. The second axis requires some deep thinking on the intersection calculation. An interesting way is the subdivision of space in VOXELS. This is an adapted method of 3D division of space according to the objects and their location. An experimental software has been developed to provide a validation of the method. The gain is particularly high in complex systems. An important reduction in the calculation time has been achieved.

Vibrationally-Resolved Kinetic Isotope Effects in the Proton-Transfer Dynamics of Ground-State Tropolone

NASA Astrophysics Data System (ADS)

Chew, Kathryn; Vealey, Zachary; Vaccaro, Patrick

2015-06-01

The vibrational and isotopic dependence of the hindered (tunneling-mediated) proton-transfer reaction taking place in the ground electronic state ( X1{A}1) of monodeuterated tropolone (TrOD) has been explored under ambient (bulk-gas) conditions by applying two-color variants of resonant four-wave mixing (RFWM) spectroscopy in conjunction with polarization-resolved detection schemes designed to alleviate spectral complexity and facilitate rovibrational assignments. Full rotation-tunneling analyses of high-resolution spectral profiles acquired for the fundamental and first-overtone bands of a reaction-promoting O-D\\cdotsO deformation/ring-breathing mode, νb{36}(a1), were performed, thereby extracting refined structural and dynamical information that affords benchmarks for the quantitative interpretation of tunneling-induced signatures found in long-range scans of X1{A}1 vibrational levels residing below Etilde{X}vib = 1700 wn}. Observed kinetic isotope effects, which reflect changes in both reaction kinematics and vibrational displacements, will be discussed, with high-level quantum-chemical calculations serving to elucidate state-resolved propensities for proton transfer in TrOH and TrOD.

Neuron-Like Networks Between Ribosomal Proteins Within the Ribosome

NASA Astrophysics Data System (ADS)

Poirot, Olivier; Timsit, Youri

2016-05-01

From brain to the World Wide Web, information-processing networks share common scale invariant properties. Here, we reveal the existence of neural-like networks at a molecular scale within the ribosome. We show that with their extensions, ribosomal proteins form complex assortative interaction networks through which they communicate through tiny interfaces. The analysis of the crystal structures of 50S eubacterial particles reveals that most of these interfaces involve key phylogenetically conserved residues. The systematic observation of interactions between basic and aromatic amino acids at the interfaces and along the extension provides new structural insights that may contribute to decipher the molecular mechanisms of signal transmission within or between the ribosomal proteins. Similar to neurons interacting through “molecular synapses”, ribosomal proteins form a network that suggest an analogy with a simple molecular brain in which the “sensory-proteins” innervate the functional ribosomal sites, while the “inter-proteins” interconnect them into circuits suitable to process the information flow that circulates during protein synthesis. It is likely that these circuits have evolved to coordinate both the complex macromolecular motions and the binding of the multiple factors during translation. This opens new perspectives on nanoscale information transfer and processing.

Pseudo-enantiomeric chiral components and formation of the helical micro- and nanostructures in charge-transfer complexes

NASA Astrophysics Data System (ADS)

Langer, Jerzy J.; Hreczycho, Grzegorz

2018-03-01

Helical organic micro- and nanostructures are formed by a charge-transfer complex, cinchonidine-TCNQ. These unusual forms result from the chirality, the steric structure and specific interactions of cinchonidine molecules. These materials are semiconductors (10-4 S cm-1), with the typical absorption spectra in IR and UV-vis, but also have a characteristic of CD spectrum. Surprisingly, conductive micro and nano helices are not formed in pseudo-enantiomeric cinchonine, i.e. the complex of cinchonine and TCNQ.

Self-Reacting Friction Stir Welding for Aluminum Complex Curvature Applications

NASA Technical Reports Server (NTRS)

Brown, Randy J.; Martin, W.; Schneider, J.; Hartley, P. J.; Russell, Carolyn; Lawless, Kirby; Jones, Chip

2003-01-01

This viewgraph representation provides an overview of sucessful research conducted by Lockheed Martin and NASA to develop an advanced self-reacting friction stir technology for complex curvature aluminum alloys. The research included weld process development for 0.320 inch Al 2219, sucessful transfer from the 'lab' scale to the production scale tool and weld quality exceeding strenght goals. This process will enable development and implementation of large scale complex geometry hardware fabrication. Topics covered include: weld process development, weld process transfer, and intermediate hardware fabrication.

Conservative zonal schemes for patched grids in 2 and 3 dimensions

NASA Technical Reports Server (NTRS)

Hessenius, Kristin A.

1987-01-01

The computation of flow over complex geometries, such as realistic aircraft configurations, poses difficult grid generation problems for computational aerodynamicists. The creation of a traditional, single-module grid of acceptable quality about an entire configuration may be impossible even with the most sophisticated of grid generation techniques. A zonal approach, wherein the flow field is partitioned into several regions within which grids are independently generated, is a practical alternative for treating complicated geometries. This technique not only alleviates the problems of discretizing a complex region, but also facilitates a block processing approach to computation thereby circumventing computer memory limitations. The use of such a zonal scheme, however, requires the development of an interfacing procedure that ensures a stable, accurate, and conservative calculation for the transfer of information across the zonal borders.

Reading acquisition, AAC and the transferability of english research to languages with more consistent or transparent orthographies.

PubMed

Erickson, Karen; Sachse, Stefanie

2010-09-01

Research on reading in augmentative and alternative communication (AAC) is primarily provided for the English language, which has nontransparent orthographic depth and a complex syllable structure. While there is a great deal to learn about English reading in AAC, there is substantially more information regarding reading in AAC in English than in other languages. In this article we compare reading acquisition in English and German, drawing from the existing research regarding reading for children with complex communication needs and describing how that might apply to German and other European languages with orthography that is more consistent than English (e.g., Swedish, Spanish, Finnish; Aro & Wimmer, 2003). The goal is to support the development of cross-linguistic understandings in reading and AAC.

Intramolecular Hydrogen Transfer Reactions Catalyzed by Pentamethylcyclopentadienyl Rhodium and Cobalt Olefin Complexes: Mechanistic Studies.

PubMed

Bolig, Andrew D; Lyons, Thomas W; DiSalvo, Darren T; Brookhart, Maurice

2016-01-08

The mechanism of intramolecular transfer dehydrogenation catalyzed by [Cp * M(VTMS) 2 ] ( 1 , M=Rh, 2 , M=Co, Cp* = C 5 Me 5 , VTMS = vinyltrimethylsilane) complexes has been studied using vinyl silane protected alcohols as substrates. Deuterium-labeled substrates have been synthesized and the regioselectivity of H/D transfers investigated using 1 H and 2 H NMR spectroscopy. The labeling studies establish a regioselective pathway consisting of alkene directed α C-H activation, 2,1 alkene insertion, and finally β-hydride elimination to give silyl enol ether products.

Telematics and satellites. Part 1: Information systems

NASA Astrophysics Data System (ADS)

Burke, W. R.

1980-06-01

Telematic systems are identified and described. The applications are examined emphasizing the role played by satellite links. The discussion includes file transfer, examples of distributed processor systems, terminal communication, information retrieval systems, office information systems, electronic preparation and publishing of information, electronic systems for transfer of funds, electronic mail systems, record file transfer characteristics, intra-enterprise networks, and inter-enterprise networks.

Technology Transfer: A Case Study of Programs and Practices at NASA, DOD, DOC, and Academia

ERIC Educational Resources Information Center

Blood, John R.

2009-01-01

Technology transfer is vital to humanity. It spurs innovation, promotes commerce, and provides technology-based goods and services. Technology transfer is also highly complex and interdependent in nature. This interdependence is exemplified principally by the various technology transfer interactions between government, industry, and academia. …

77 FR 14324 - National Volatile Organic Compound Emission Standards for Aerosol Coatings-Addition of Dimethyl...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-09

.... National Technology Transfer and Advancement Act Section 12(d) of the National Technology Transfer and... information claimed to be confidential business information (CBI) or other information whose disclosure is... That Significantly Affect Energy Supply, Distribution, or Use I. National Technology Transfer and...

Acquisition of Scientific Literature in Developing Countries. 4: Zambia.

ERIC Educational Resources Information Center

Lundu, Maurice C.; Lungu, Charles B. M.

1989-01-01

Description of selected science and technical libraries and information services in Zambia focuses on collection development and acquisition policies. The problems of transferring technology through the transfer of information are discussed, the future of information transfer in Zambia is explored, and proposals for future action are presented.…

76 FR 11498 - Submission for OMB Review; Comment Request; Generic Submission of Technology Transfer Center (TTC...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-02

...; Comment Request; Generic Submission of Technology Transfer Center (TTC) External Customer Satisfaction... Transfer Center (TTC) External Customer Satisfaction Surveys (NCI). Type of Information Collection Request... information on the satisfaction of TTC's external customers with TTC customer services; collect information of...

78 FR 49490 - Commission Information Collection Activities (Ferc-511); Comment Request; Extension

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-14

... information collection, FERC-511 (Transfer of Electric License). DATES: Comments on the collection of...-0873. SUPPLEMENTARY INFORMATION: Title: Transfer of Electric License. OMB Control No.: 1902-0069... utilization of power.\\2\\ Section 8 of the FPA provides that the voluntary transfer of any license is made only...

75 FR 64353 - Agency Information Collection Activities: Proposed Collection; Comments Requested

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-19

... of Information Collection Under Review: Application for Tax Exempt Transfer and Registration of...) Title of the Form/Collection: Application For Tax Exempt Transfer and Registration of Firearm. (3... transfer tax bases on statutory exemptions. The information on the form is used by NFA Branch personnel to...

Smooth information flow in temperature climate network reflects mass transport

NASA Astrophysics Data System (ADS)

Hlinka, Jaroslav; Jajcay, Nikola; Hartman, David; Paluš, Milan

2017-03-01

A directed climate network is constructed by Granger causality analysis of air temperature time series from a regular grid covering the whole Earth. Using winner-takes-all network thresholding approach, a structure of a smooth information flow is revealed, hidden to previous studies. The relevance of this observation is confirmed by comparison with the air mass transfer defined by the wind field. Their close relation illustrates that although the information transferred due to the causal influence is not a physical quantity, the information transfer is tied to the transfer of mass and energy.

Amyloid and the origin of life: self-replicating catalytic amyloids as prebiotic informational and protometabolic entities.

PubMed

Maury, Carl Peter J

2018-05-01

A crucial stage in the origin of life was the emergence of the first molecular entity that was able to replicate, transmit information, and evolve on the early Earth. The amyloid world hypothesis posits that in the pre-RNA era, information processing was based on catalytic amyloids. The self-assembly of short peptides into β-sheet amyloid conformers leads to extraordinary structural stability and novel multifunctionality that cannot be achieved by the corresponding nonaggregated peptides. The new functions include self-replication, catalytic activities, and information transfer. The environmentally sensitive template-assisted replication cycles generate a variety of amyloid polymorphs on which evolutive forces can act, and the fibrillar assemblies can serve as scaffolds for the amyloids themselves and for ribonucleotides proteins and lipids. The role of amyloid in the putative transition process from an amyloid world to an amyloid-RNA-protein world is not limited to scaffolding and protection: the interactions between amyloid, RNA, and protein are both complex and cooperative, and the amyloid assemblages can function as protometabolic entities catalyzing the formation of simple metabolite precursors. The emergence of a pristine amyloid-based in-put sensitive, chiroselective, and error correcting information-processing system, and the evolvement of mutualistic networks were, arguably, of essential importance in the dynamic processes that led to increased complexity, organization, compartmentalization, and, eventually, the origin of life.

Resolving Complex Research Data Management Issues in Biomedical Laboratories: Qualitative Study of an Industry-Academia Collaboration

PubMed Central

Myneni, Sahiti; Patel, Vimla L.; Bova, G. Steven; Wang, Jian; Ackerman, Christopher F.; Berlinicke, Cynthia A.; Chen, Steve H.; Lindvall, Mikael; Zack, Donald J.

2016-01-01

This paper describes a distributed collaborative effort between industry and academia to systematize data management in an academic biomedical laboratory. Heterogeneous and voluminous nature of research data created in biomedical laboratories make information management difficult and research unproductive. One such collaborative effort was evaluated over a period of four years using data collection methods including ethnographic observations, semi-structured interviews, web-based surveys, progress reports, conference call summaries, and face-to-face group discussions. Data were analyzed using qualitative methods of data analysis to 1) characterize specific problems faced by biomedical researchers with traditional information management practices, 2) identify intervention areas to introduce a new research information management system called Labmatrix, and finally to 3) evaluate and delineate important general collaboration (intervention) characteristics that can optimize outcomes of an implementation process in biomedical laboratories. Results emphasize the importance of end user perseverance, human-centric interoperability evaluation, and demonstration of return on investment of effort and time of laboratory members and industry personnel for success of implementation process. In addition, there is an intrinsic learning component associated with the implementation process of an information management system. Technology transfer experience in a complex environment such as the biomedical laboratory can be eased with use of information systems that support human and cognitive interoperability. Such informatics features can also contribute to successful collaboration and hopefully to scientific productivity. PMID:26652980

A GIS-based Model for Natural Gas Data Conversion

NASA Astrophysics Data System (ADS)

Bitik, E.; Seker, D. Z.; Denli, H. H.

2014-12-01

In Turkey gas utility sector has undergone major changes in terms of increased competition between gas providers, efforts in improving services, and applying new technological solutions. This paper discusses the challenges met by gas companies to switch from long workflows of gas distribution, sales and maintenance into IT driven efficient management of complex information both spatially and non-spatially. The aim of this study is migration of all gas data and information into a GIS environment in order to manage and operate all infrastructure investments with a Utility Management System. All data conversion model for migration was designed and tested during the study. A flowchart is formed to transfer the old data layers to the new structure based on geodatabase.

Viral ancestors of antiviral systems.

PubMed

Villarreal, Luis P

2011-10-01

All life must survive their corresponding viruses. Thus antiviral systems are essential in all living organisms. Remnants of virus derived information are also found in all life forms but have historically been considered mostly as junk DNA. However, such virus derived information can strongly affect host susceptibility to viruses. In this review, I evaluate the role viruses have had in the origin and evolution of host antiviral systems. From Archaea through bacteria and from simple to complex eukaryotes I trace the viral components that became essential elements of antiviral immunity. I conclude with a reexamination of the 'Big Bang' theory for the emergence of the adaptive immune system in vertebrates by horizontal transfer and note how viruses could have and did provide crucial and coordinated features.

Viral Ancestors of Antiviral Systems

PubMed Central

Villarreal, Luis P.

2011-01-01

All life must survive their corresponding viruses. Thus antiviral systems are essential in all living organisms. Remnants of virus derived information are also found in all life forms but have historically been considered mostly as junk DNA. However, such virus derived information can strongly affect host susceptibility to viruses. In this review, I evaluate the role viruses have had in the origin and evolution of host antiviral systems. From Archaea through bacteria and from simple to complex eukaryotes I trace the viral components that became essential elements of antiviral immunity. I conclude with a reexamination of the ‘Big Bang’ theory for the emergence of the adaptive immune system in vertebrates by horizontal transfer and note how viruses could have and did provide crucial and coordinated features. PMID:22069523

Cooperative endeavors: A case study of success

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

Baker, J.

1997-12-31

Partnerships and cooperative agreements abound in the environmental arena today. This paper briefly highlights the collaborative approach used by the International Cooperative for Ozone Layer Protection (ICOLP). ICOLP has helped international members and non-members to eliminate most of the ozone-depleting solvents from manufacturing processes through the exchange of technical information in a non-proprietary manner. By using alternatives, companies and governments have realized savings in the multiple millions of dollars. Advantages of participating in cooperative environmental partnerships may include: (1) improved access and exchange of information, (2) cost minimization, (3) promotion and facilitation of business opportunities, (4) improved dialogue between groups,more » (5) coordinated approach to complex issues, and (6) technology development and transfer opportunities.« less

The Information Technology Infrastructure for the Translational Genomics Core and the Partners Biobank at Partners Personalized Medicine

PubMed Central

Boutin, Natalie; Holzbach, Ana; Mahanta, Lisa; Aldama, Jackie; Cerretani, Xander; Embree, Kevin; Leon, Irene; Rathi, Neeta; Vickers, Matilde

2016-01-01

The Biobank and Translational Genomics core at Partners Personalized Medicine requires robust software and hardware. This Information Technology (IT) infrastructure enables the storage and transfer of large amounts of data, drives efficiencies in the laboratory, maintains data integrity from the time of consent to the time that genomic data is distributed for research, and enables the management of complex genetic data. Here, we describe the functional components of the research IT infrastructure at Partners Personalized Medicine and how they integrate with existing clinical and research systems, review some of the ways in which this IT infrastructure maintains data integrity and security, and discuss some of the challenges inherent to building and maintaining such infrastructure. PMID:26805892

They can interact, but can they learn? Toddlers' transfer learning from touchscreens and television.

PubMed

Moser, Alecia; Zimmermann, Laura; Dickerson, Kelly; Grenell, Amanda; Barr, Rachel; Gerhardstein, Peter

2015-09-01

Despite the ubiquity of touchscreen applications and television programs for young children, developmental research suggests that learning in this context is degraded relative to face-to-face interactions. Most previous research has been limited to transfer of learning from videos, making it difficult to isolate the relative perceptual and social influences for transfer difficulty, and has not examined whether the transfer deficit persists across early childhood when task complexity increases. The current study examined whether the transfer deficit persists in older children using a complex puzzle imitation task constructed to investigate transfer from video demonstrations. The current test adapted this task to permit bidirectional transfer from touchscreens as well. To test for bidirectional transfer deficits, 2.5- and 3-year-olds were shown how to assemble a three-piece puzzle on either a three-dimensional magnetic board or a two-dimensional touchscreen (Experiment 1). Unidirectional transfer from video was also tested (Experiment 2). Results indicate that a bidirectional transfer deficit persists through 3 years, with younger children showing a greater transfer deficit; despite high perceptual similarities and social engagement, children learned less in transfer tasks, supporting the memory flexibility account of the transfer deficit. Implications of these findings for use of screen media (e.g., video, tablets) in early education are discussed. Copyright © 2015 Elsevier Inc. All rights reserved.

Bringing Down the Barriers to Information Transfer (L’Abaissement des Barrieres s’Opposant au Transfert de l’Information)

DTIC Science & Technology

1992-02-01

FRANCE AGARD CONFERENCE PROCEEDINGS 505 Bringing down the Barriers to Information Transfer (LAbaissement des Barrires s’Opposant au ’Transfert de ...NEUILLY SUR SEINE FRANCE AGARD CONFERENCE PROCEEDINGS 505 Bringing down the Barriers to Information Transfer (LAbaissement des Barri~res s’Opposant au...Transfert de I’Information) Papers presented at the Technical Information Panel Specialists’ Meeting held at the Instituto Nacional de Industria, Madrid

Ion/Ion Reactions with "Onium" Reagents: An Approach for the Gas-phase Transfer of Organic Cations to Multiply-Charged Anions

NASA Astrophysics Data System (ADS)

Gilbert, Joshua D.; Prentice, Boone M.; McLuckey, Scott A.

2015-05-01

The use of ion/ion reactions to effect gas-phase alkylation is demonstrated. Commonly used fixed-charge "onium" cations are well-suited for ion/ion reactions with multiply deprotonated analytes because of their tendency to form long-lived electrostatic complexes. Activation of these complexes results in an SN2 reaction that yields an alkylated anion with the loss of a neutral remnant of the reagent. This alkylation process forms the basis of a general method for alkylation of deprotonated analytes generated via electrospray, and is demonstrated on a variety of anionic sites. SN2 reactions of this nature are demonstrated empirically and characterized using density functional theory (DFT). This method for modification in the gas phase is extended to the transfer of larger and more complex R groups that can be used in later gas-phase synthesis steps. For example, N-cyclohexyl- N'-(2-morpholinoethyl)carbodiimide (CMC) is used to transfer a carbodiimide functionality to a peptide anion containing a carboxylic acid. Subsequent activation yields a selective reaction between the transferred carbodiimide group and a carboxylic acid, suggesting the carbodiimide functionality is retained through the transfer process. Many different R groups are transferable using this method, allowing for new possibilities for charge manipulation and derivatization in the gas phase.

Complete information acquisition in scanning probe microscopy

DOE PAGES

Belianinov, Alex; Kalinin, Sergei V.; Jesse, Stephen

2015-03-13

In the last three decades, scanning probe microscopy (SPM) has emerged as a primary tool for exploring and controlling the nanoworld. A critical part of the SPM measurements is the information transfer from the tip-surface junction to a macroscopic measurement system. This process reduces the many degrees of freedom of a vibrating cantilever to relatively few parameters recorded as images. Similarly, the details of dynamic cantilever response at sub-microsecond time scales of transients, higher-order eigenmodes and harmonics are averaged out by transitioning to millisecond time scale of pixel acquisition. Hence, the amount of information available to the external observer ismore » severely limited, and its selection is biased by the chosen data processing method. Here, we report a fundamentally new approach for SPM imaging based on information theory-type analysis of the data stream from the detector. This approach allows full exploration of complex tip-surface interactions, spatial mapping of multidimensional variability of material s properties and their mutual interactions, and SPM imaging at the information channel capacity limit.« less

The persistence of a visual dominance effect in a telemanipulator task: A comparison between visual and electrotactile feedback

NASA Technical Reports Server (NTRS)

Gaillard, J. P.

1981-01-01

The possibility to use an electrotactile stimulation in teleoperation and to observe the interpretation of such information as a feedback to the operator was investigated. It is proposed that visual feedback is more informative than an electrotactile one; and that complex electrotactile feedback slows down both the motor decision and motor response processes, is processed as an all or nothing signal, and bypasses the receptive structure and accesses directly in a working memory where information is sequentially processed and where memory is limited in treatment capacity. The electrotactile stimulation is used as an alerting signal. It is suggested that the visual dominance effect is the result of the advantage of both a transfer function and a sensory memory register where information is pretreated and memorized for a short time. It is found that dividing attention has an effect on the acquisition of the information but not on the subsequent decision processes.

Sequential energy and charge transfer processes in mixed host-guest complexes of subphthalocyanine, porphyrin and phthalocyanine chromophores.

PubMed

Menting, Roel; Ng, Dennis K P; Röder, Beate; Ermilov, Eugeny A

2012-11-14

Porphyrins, phthalocyanines and subphthalocyanines are three attractive classes of chromophores with intriguing properties making them suitable for the design of artificial photosynthetic systems. The assembly of these components by a supramolecular approach is of particular interest as it provides a facile means to build multi-chromophoric arrays with various architectures and tuneable photophysical properties. In this paper, we show the formation of mixed host-guest supramolecular complexes that consist of a β-cyclodextrin-conjugated subphthalocyanine, a tetrasulfonated porphyrin and a series of silicon(IV) phthalocyanines substituted axially with two β-cyclodextrins via different spacers. We found that the three components form supramolecular complexes held by host-guest interactions in aqueous solution. Upon excitation of the subphthalocyanine part of the complex, the excitation energy is delivered to the phthalocyanine unit via excitation energy transfer and the porphyrin chromophore acts as an energy transfer bridge enabling this process. It was shown that photo-induced charge transfer also takes place. A sequential electron transfer process from the porphyrin unit to the phthalocyanine moiety and subsequently from the subphthalocyanine moiety to the porphyrin unit takes place, and the probability of this process is controlled by the linker between β-cyclodextrin and phthalocyanine. The lifetime of the charge-separated state was found to be 1.7 ns by transient absorption spectroscopy.

76 FR 9757 - Information Collection; Submission for OMB Review, Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-22

... information collection request (ICR) consisting of four instruments entitled Request to Transfer a Segal Education Award Amount Form, Accept/Decline Award Transfer Form, Request to Revoke Transfer of Education Award Form, and Rescind Acceptance of Award Transfer Form for review and approval in accordance with the...

Specific gene transfer mediated by galactosylated poly-L-lysine into hepatoma cells.

PubMed

Han, J; Il Yeom, Y

2000-07-20

Plasmid DNA/galactosylated poly-L-lysine(GalPLL) complex was used to transfer luciferase reporter gene in vitro into human hepatoma cells by a receptor-mediated endocytosis process. DNA was combined with galPLL via charge interaction (DNA:GalPLL:fusogenic peptide, 1:0.4:5, w/w/w) and the resulting complex was characterized by dynamic light scattering, gel retardation assay and zeta potential analyzer to determine the particle size, electrostatic charge interaction, and apparent surface charge. The complex was tested for the efficiency of gene transfer in cultured human hepatoblastoma cell line Hep G2 and fibroblast cells NIH/3T3 in vitro. The mean diameter of the complex (DNA:GalPLL=1:0.4, w/w) was 256+/-34.8 nm, and at this ratio, it was positively charged (zeta potential of this complex was 10.1 mV). Hep G2 cells, which express a galactose specific membrane lectin, were efficiently and selectively transfected with the RSV Luc/GalPLL complex in a sugar-dependent manner. NIH/3T3 cells, which do not express the galactose-specific membrane lectin, showed only a marginal level of gene expression. The transfection efficiency of GalPLL-conjugated DNA complex into Hep G2 cells was greatly enhanced in the presence of fusogenic peptide that can disrupt endosomes, where the GalPLL-DNA complex is entrapped with the fusogenic peptide. With the fusogenic peptide KALA, the luciferase activity in Hep G2 cells was ten-fold higher than that of cells transfected in the absence of the fusogenic peptide. Our gene transfer formulation may find potential application for the gene therapy of liver diseases.

Theoretical Investigation of OCN(-) Charge Transfer Complexes in Condensed Phase Media: Spectroscopic Properties in Amorphous Ice

NASA Technical Reports Server (NTRS)

Park, Jin-Young; Woon, David E.

2004-01-01

Density functional theory (DFT) calculations of cyanate (OCN(-)) charge-transfer complexes were performed to model the "XCN" feature observed in interstellar icy grain mantles. OCN(-) charge-transfer complexes were formed from precursor combinations of HNCO or HOCN with either NH3 or H2O. Three different solvation strategies for realistically modeling the ice matrix environment were explored, including (1) continuum solvation, (2) pure DFT cluster calculations, and (3) an ONIOM DFT/PM3 cluster calculation. The model complexes were evaluated by their ability to reproduce seven spectroscopic measurements associated with XCN: the band origin of the OCN(-) asymmetric stretching mode, shifts in that frequency due to isotopic substitutions of C, N, O, and H, plus two weak features. The continuum solvent field method produced results consistent with some of the experimental data but failed to account for other behavior due to its limited capacity to describe molecular interactions with solvent. DFT cluster calculations successfully reproduced the available spectroscopic measurements very well. In particular, the deuterium shift showed excellent agreement in complexes where OCN(-) was fully solvated. Detailed studies of representative complexes including from two to twelve water molecules allowed the exploration of various possible solvation structures and provided insights into solvation trends. Moreover, complexes arising from cyanic or isocyanic acid in pure water suggested an alternative mechanism for the formation of OCN(-) charge-transfer complexes without the need for a strong base such as NH3 to be present. An extended ONIOM (B3LYP/PM3) cluster calculation was also performed to assess the impact of a more realistic environment on HNCO dissociation in pure water.

Nature does not rely on long-lived electronic quantum coherence for photosynthetic energy transfer.

PubMed

Duan, Hong-Guang; Prokhorenko, Valentyn I; Cogdell, Richard J; Ashraf, Khuram; Stevens, Amy L; Thorwart, Michael; Miller, R J Dwayne

2017-08-08

During the first steps of photosynthesis, the energy of impinging solar photons is transformed into electronic excitation energy of the light-harvesting biomolecular complexes. The subsequent energy transfer to the reaction center is commonly rationalized in terms of excitons moving on a grid of biomolecular chromophores on typical timescales [Formula: see text]100 fs. Today's understanding of the energy transfer includes the fact that the excitons are delocalized over a few neighboring sites, but the role of quantum coherence is considered as irrelevant for the transfer dynamics because it typically decays within a few tens of femtoseconds. This orthodox picture of incoherent energy transfer between clusters of a few pigments sharing delocalized excitons has been challenged by ultrafast optical spectroscopy experiments with the Fenna-Matthews-Olson protein, in which interference oscillatory signals up to 1.5 ps were reported and interpreted as direct evidence of exceptionally long-lived electronic quantum coherence. Here, we show that the optical 2D photon echo spectra of this complex at ambient temperature in aqueous solution do not provide evidence of any long-lived electronic quantum coherence, but confirm the orthodox view of rapidly decaying electronic quantum coherence on a timescale of 60 fs. Our results can be considered as generic and give no hint that electronic quantum coherence plays any biofunctional role in real photoactive biomolecular complexes. Because in this structurally well-defined protein the distances between bacteriochlorophylls are comparable to those of other light-harvesting complexes, we anticipate that this finding is general and directly applies to even larger photoactive biomolecular complexes.

Nature does not rely on long-lived electronic quantum coherence for photosynthetic energy transfer

NASA Astrophysics Data System (ADS)

Duan, Hong-Guang; Prokhorenko, Valentyn I.; Cogdell, Richard J.; Ashraf, Khuram; Stevens, Amy L.; Thorwart, Michael; Miller, R. J. Dwayne

2017-08-01

During the first steps of photosynthesis, the energy of impinging solar photons is transformed into electronic excitation energy of the light-harvesting biomolecular complexes. The subsequent energy transfer to the reaction center is commonly rationalized in terms of excitons moving on a grid of biomolecular chromophores on typical timescales <<100 fs. Today’s understanding of the energy transfer includes the fact that the excitons are delocalized over a few neighboring sites, but the role of quantum coherence is considered as irrelevant for the transfer dynamics because it typically decays within a few tens of femtoseconds. This orthodox picture of incoherent energy transfer between clusters of a few pigments sharing delocalized excitons has been challenged by ultrafast optical spectroscopy experiments with the Fenna-Matthews-Olson protein, in which interference oscillatory signals up to 1.5 ps were reported and interpreted as direct evidence of exceptionally long-lived electronic quantum coherence. Here, we show that the optical 2D photon echo spectra of this complex at ambient temperature in aqueous solution do not provide evidence of any long-lived electronic quantum coherence, but confirm the orthodox view of rapidly decaying electronic quantum coherence on a timescale of 60 fs. Our results can be considered as generic and give no hint that electronic quantum coherence plays any biofunctional role in real photoactive biomolecular complexes. Because in this structurally well-defined protein the distances between bacteriochlorophylls are comparable to those of other light-harvesting complexes, we anticipate that this finding is general and directly applies to even larger photoactive biomolecular complexes.

Financial time series analysis based on effective phase transfer entropy

NASA Astrophysics Data System (ADS)

Yang, Pengbo; Shang, Pengjian; Lin, Aijing

2017-02-01

Transfer entropy is a powerful technique which is able to quantify the impact of one dynamic system on another system. In this paper, we propose the effective phase transfer entropy method based on the transfer entropy method. We use simulated data to test the performance of this method, and the experimental results confirm that the proposed approach is capable of detecting the information transfer between the systems. We also explore the relationship between effective phase transfer entropy and some variables, such as data size, coupling strength and noise. The effective phase transfer entropy is positively correlated with the data size and the coupling strength. Even in the presence of a large amount of noise, it can detect the information transfer between systems, and it is very robust to noise. Moreover, this measure is indeed able to accurately estimate the information flow between systems compared with phase transfer entropy. In order to reflect the application of this method in practice, we apply this method to financial time series and gain new insight into the interactions between systems. It is demonstrated that the effective phase transfer entropy can be used to detect some economic fluctuations in the financial market. To summarize, the effective phase transfer entropy method is a very efficient tool to estimate the information flow between systems.

A subsystem identification method based on the path concept with coupling strength estimation

NASA Astrophysics Data System (ADS)

Magrans, Francesc Xavier; Poblet-Puig, Jordi; Rodríguez-Ferran, Antonio

2018-02-01

For complex geometries, the definition of the subsystems is not a straightforward task. We present here a subsystem identification method based on the direct transfer matrix, which represents the first-order paths. The key ingredient is a cluster analysis of the rows of the powers of the transfer matrix. These powers represent high-order paths in the system and are more affected than low-order paths by damping. Once subsystems are identified, the proposed approach also provides a quantification of the degree of coupling between subsystems. This information is relevant to decide whether a subsystem may be analysed in a computer model or measured in the laboratory independently of the rest or subsystems or not. The two features (subsystem identification and quantification of the degree of coupling) are illustrated by means of numerical examples: plates coupled by means of springs and rooms connected by means of a cavity.

Mapping Protein Surface Accessibility via an Electron Transfer Dissociation Selectively Cleavable Hydrazone Probe*

PubMed Central

Vasicek, Lisa; O'Brien, John P.; Browning, Karen S.; Tao, Zhihua; Liu, Hung-Wen; Brodbelt, Jennifer S.

2012-01-01

A protein's surface influences its role in protein-protein interactions and protein-ligand binding. Mass spectrometry can be used to give low resolution structural information about protein surfaces and conformations when used in combination with derivatization methods that target surface accessible amino acid residues. However, pinpointing the resulting modified peptides upon enzymatic digestion of the surface-modified protein is challenging because of the complexity of the peptide mixture and low abundance of modified peptides. Here a novel hydrazone reagent (NN) is presented that allows facile identification of all modified surface residues through a preferential cleavage upon activation by electron transfer dissociation coupled with a collision activation scan to pinpoint the modified residue in the peptide sequence. Using this approach, the correlation between percent reactivity and surface accessibility is demonstrated for two biologically active proteins, wheat eIF4E and PARP-1 Domain C. PMID:22393264

The Architecture Design of Detection and Calibration System for High-voltage Electrical Equipment

NASA Astrophysics Data System (ADS)

Ma, Y.; Lin, Y.; Yang, Y.; Gu, Ch; Yang, F.; Zou, L. D.

2018-01-01

With the construction of Material Quality Inspection Center of Shandong electric power company, Electric Power Research Institute takes on more jobs on quality analysis and laboratory calibration for high-voltage electrical equipment, and informationization construction becomes urgent. In the paper we design a consolidated system, which implements the electronic management and online automation process for material sampling, test apparatus detection and field test. In the three jobs we use QR code scanning, online Word editing and electronic signature. These techniques simplify the complex process of warehouse management and testing report transferring, and largely reduce the manual procedure. The construction of the standardized detection information platform realizes the integrated management of high-voltage electrical equipment from their networking, running to periodic detection. According to system operation evaluation, the speed of transferring report is doubled, and querying data is also easier and faster.

Electron transfer protein complexes in the thylakoid membranes of heterocysts from the cyanobacterium Nostoc punctiforme.

PubMed

Cardona, Tanai; Battchikova, Natalia; Zhang, Pengpeng; Stensjö, Karin; Aro, Eva-Mari; Lindblad, Peter; Magnuson, Ann

2009-04-01

Filamentous, heterocystous cyanobacteria are capable of nitrogen fixation and photoautotrophic growth. Nitrogen fixation takes place in heterocysts that differentiate as a result of nitrogen starvation. Heterocysts uphold a microoxic environment to avoid inactivation of nitrogenase, e.g. by downregulation of oxygenic photosynthesis. The ATP and reductant requirement for the nitrogenase reaction is considered to depend on Photosystem I, but little is known about the organization of energy converting membrane proteins in heterocysts. We have investigated the membrane proteome of heterocysts from nitrogen fixing filaments of Nostoc punctiforme sp. PCC 73102, by 2D gel electrophoresis and mass spectrometry. The membrane proteome was found to be dominated by the Photosystem I and ATP-synthase complexes. We could identify a significant amount of assembled Photosystem II complexes containing the D1, D2, CP43, CP47 and PsbO proteins from these complexes. We could also measure light-driven in vitro electron transfer from Photosystem II in heterocyst thylakoid membranes. We did not find any partially disassembled Photosystem II complexes lacking the CP43 protein. Several subunits of the NDH-1 complex were also identified. The relative amount of NDH-1M complexes was found to be higher than NDH-1L complexes, which might suggest a role for this complex in cyclic electron transfer in the heterocysts of Nostoc punctiforme.

The participation of ribosomes in protein glycosylation. Interaction of the ribosome-UDP-N-acetyl-glucosamine complex with dolichol phosphate.

PubMed

Paszkiewicz-Gadek, A; Porowska, H; Gałasiński, W

1992-01-01

UDP-N-acetylglucosamine can be bound by pure ribosomes. The part of N-acetylglucosamine-1-P can be transferred from the complex ribosome-UDP-N-acetylglucosamine onto dolichol phosphate. Evidence is presented that N-acetylglucosamine bound to dolichol phosphate can be transferred to the nascent peptide synthesized on the ribosome.

Communication: Correct charge transfer in CT complexes from the Becke'05 density functional

NASA Astrophysics Data System (ADS)

Becke, Axel D.; Dale, Stephen G.; Johnson, Erin R.

2018-06-01

It has been known for over twenty years that density functionals of the generalized-gradient approximation (GGA) type and exact-exchange-GGA hybrids with low exact-exchange mixing fraction yield enormous errors in the properties of charge-transfer (CT) complexes. Manifestations of this error have also plagued computations of CT excitation energies. GGAs transfer far too much charge in CT complexes. This error has therefore come to be called "delocalization" error. It remains, to this day, a vexing unsolved problem in density-functional theory (DFT). Here we report that a 100% exact-exchange-based density functional known as Becke'05 or "B05" [A. D. Becke, J. Chem. Phys. 119, 2972 (2003); 122, 064101 (2005)] predicts excellent charge transfers in classic CT complexes involving the electron donors NH3, C2H4, HCN, and C2H2 and electron acceptors F2 and Cl2. Our approach is variational, as in our recent "B05min" dipole moments paper [Dale et al., J. Chem. Phys. 147, 154103 (2017)]. Therefore B05 is not only an accurate DFT for thermochemistry but is promising as a solution to the delocalization problem as well.

Palladium pincer complex catalyzed stannyl and silyl transfer to propargylic substrates: synthetic scope and mechanism.

PubMed

Kjellgren, Johan; Sundén, Henrik; Szabó, Kálmán J

2005-02-16

Pincer complex catalyzed substitution of various propargylic substrates could be achieved using tin- and silicon-based dimetallic reagents to obtain propargyl- and allenylstannanes and silanes. These reactions involving chloride, mesylate, and epoxide substrates could be carried out under mild conditions, and therefore many functionalities (such as COOEt, OR, OH, NR, and NAc) are tolerated. It was shown that pincer catalysts with electron-supplying ligands, such as NCN, SCS, and SeCSe complexes, display the highest catalytic activity. The catalytic substitution of secondary propargyl chlorides and primary propargyl chlorides with electron-withdrawing substituents proceeds with high regioselectivity providing the allenyl product. Opening of the propargyl epoxides takes place with an excellent stereo- and regioselectivity to give stereodefined allenylstannanes. Silylstannanes as dimetallic reagents undergo an exclusive silyl transfer to the propargylic substrate affording allenylsilanes with high regioselectivity. According to our mechanistic studies, the key intermediate of the reaction is an organostannane (or silane)-coordinated pincer complex, which is formed from the dimetallic reagent and the corresponding pincer complex catalyst. DFT modeling studies have shown that the trimethylstannyl functionality is transferred to the propargylic substrate in a single reaction step with high allenyl selectivity. Inspection of the TS structures reveals that the trimethylstannyl group transfer is initiated by the attack of the palladium-tin sigma-bond electrons on the propargylic substrate. This is a novel mechanism in palladium chemistry, which is based on the unique topology of the pincer complex catalysts.

Gene Transfer in Eukaryotic Cells Using Activated Dendrimers

NASA Astrophysics Data System (ADS)

Dennig, Jörg

Gene transfer into eukaryotic cells plays an important role in cell biology. Over the last 30 years a number of transfection methods have been developed to mediate gene transfer into eukaryotic cells. Classical methods include co-precipitation of DNA with calcium phosphate, charge-dependent precipitation of DNA with DEAE-dextran, electroporation of nucleic acids, and formation of transfection complexes between DNA and cationic liposomes. Gene transfer technologies based on activated PAMAM-dendrimers provide another class of transfection reagents. PAMAM-dendrimers are highly branched, spherical molecules. Activation of newly synthesized dendrimers involves hydrolytic removal of some of the branches, and results in a molecule with a higher degree of flexibility. Activated dendrimers assemble DNA into compact structures via charge interactions. Activated dendrimer - DNA complexes bind to the cell membrane of eukaryotic cells, and are transported into the cell by non-specific endocytosis. A structural model of the activated dendrimer - DNA complex and a potential mechanism for its uptake into cells will be discussed.

Brain signal variability as a window into the bidirectionality between music and language processing: moving from a linear to a nonlinear model

PubMed Central

Hutka, Stefanie; Bidelman, Gavin M.; Moreno, Sylvain

2013-01-01

There is convincing empirical evidence for bidirectional transfer between music and language, such that experience in either domain can improve mental processes required by the other. This music-language relationship has been studied using linear models (e.g., comparing mean neural activity) that conceptualize brain activity as a static entity. The linear approach limits how we can understand the brain’s processing of music and language because the brain is a nonlinear system. Furthermore, there is evidence that the networks supporting music and language processing interact in a nonlinear manner. We therefore posit that the neural processing and transfer between the domains of language and music are best viewed through the lens of a nonlinear framework. Nonlinear analysis of neurophysiological activity may yield new insight into the commonalities, differences, and bidirectionality between these two cognitive domains not measurable in the local output of a cortical patch. We thus propose a novel application of brain signal variability (BSV) analysis, based on mutual information and signal entropy, to better understand the bidirectionality of music-to-language transfer in the context of a nonlinear framework. This approach will extend current methods by offering a nuanced, network-level understanding of the brain complexity involved in music-language transfer. PMID:24454295

Brain signal variability as a window into the bidirectionality between music and language processing: moving from a linear to a nonlinear model.

PubMed

Hutka, Stefanie; Bidelman, Gavin M; Moreno, Sylvain

2013-12-30

There is convincing empirical evidence for bidirectional transfer between music and language, such that experience in either domain can improve mental processes required by the other. This music-language relationship has been studied using linear models (e.g., comparing mean neural activity) that conceptualize brain activity as a static entity. The linear approach limits how we can understand the brain's processing of music and language because the brain is a nonlinear system. Furthermore, there is evidence that the networks supporting music and language processing interact in a nonlinear manner. We therefore posit that the neural processing and transfer between the domains of language and music are best viewed through the lens of a nonlinear framework. Nonlinear analysis of neurophysiological activity may yield new insight into the commonalities, differences, and bidirectionality between these two cognitive domains not measurable in the local output of a cortical patch. We thus propose a novel application of brain signal variability (BSV) analysis, based on mutual information and signal entropy, to better understand the bidirectionality of music-to-language transfer in the context of a nonlinear framework. This approach will extend current methods by offering a nuanced, network-level understanding of the brain complexity involved in music-language transfer.

48 CFR 252.232-7011 - Payments in Support of Emergencies and Contingency Operations.

Code of Federal Regulations, 2011 CFR

2011-10-01

.... Internal Revenue Code. (ix) Electronic funds transfer banking information. (A) The Contractor shall include electronic funds transfer banking information on the invoice only if required elsewhere in this contract. (B) If electronic funds transfer banking information is not required to be on the invoice, in order for...

77 FR 57105 - Notice of Proposed Information Collection: Comment Request; Application for the Transfer of...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-17

... Information Collection: Comment Request; Application for the Transfer of Physical Assets AGENCY: Office of the... information: Title of Proposal: Application for the Transfer of Physical Assets. OMB Control Number, if... used to ensure that HUD multifamily housing properties are not placed in physical, financial, or...

Using Assessments of Contextual Learning to Identify Characteristics of Adaptive Transfer in Medical Students

ERIC Educational Resources Information Center

Baer, Tom

2013-01-01

Transfer of learning from curricular experiences to non-academic settings is a primary goal of any academic institution. In cases where skills, knowledge, and attitudes learned in curricular experiences are used to solve complex problems, transfer is especially difficult to define and measure. This study attempts to better define transfer in…

From Community College to University Expectations for California's New Transfer Degrees

ERIC Educational Resources Information Center

Moore, Colleen; Shulock, Nancy

2014-01-01

The ability to transfer from community college to university is vital in California, where access to public universities is limited to the top one-third of high school graduates and all others have access to baccalaureate education through the California Community Colleges (CCC). Yet a complex transfer process has led to low transfer rates and…

Measuring quantum effects in photosynthetic light-harvesting complexes with multipartite entanglement

NASA Astrophysics Data System (ADS)

Smyth, Cathal

This thesis is a compilation of studies on delocalization measures, entanglement, and the role of quantum coherence in electronic energy transfer (EET) in light-harvesting complexes. The first two chapters after the introduction provide foundational knowledge of quantum information and light-harvesting, respectively. Chapter 2 introduces concepts from quantum information such as purity, bipartite entanglement and criteria for its measurement. The peripheral light-harvesting complex LH2, isolated from the anoxygenic purple bacterium Rhodopseudomonas acidophila, is employed as model system of interest. This light-harvesting complex, along with a description of the process of light-harvesting, the presence of quantum coherence, and the different models used to simulate EET, are described in chapter 3. In combination these two chapters lay the foundation for chapter 4, a critical assessment of the current measures of delocalization employed in EET studies, their relationship, and overall effectiveness. The conclusion is that entanglement based measures are most effective at measuring quantum effects, and that they can be related to more conventional delocalization measures such as the inverse participation ratio (IPR) by taking into account the entropy of the system under study. All the measures within this chapter are known as bipartite measures, and only measure the strength of correlation between two sites. The fifth chapter presents the core of this thesis. Following a brief introduction to the concept of multipartite entanglement, the development of multipartite delocalization measures that give high-resolution information on quantum coherence in light-harvesting complexes is detailed. In contrast to other measures, these analytical measures can detect many body correlations in large systems undergoing decoherence. We determine that, much like the bipartite entanglement based measures of chapter 4, these measures are also a function of system entropy, and have a similar hierarchial structure as that of multipartite entanglement measures. The final chapter applies these measures to our model LH2 complex, and draws conclusions on the role of bipartite delocalization and multipartite delocalization in EET.

Adolescents with congenital heart disease: their opinions about the preparation for transfer to adult care.

PubMed

Burström, Åsa; Bratt, Ewa-Lena; Frenckner, Björn; Nisell, Margret; Hanséus, Katarina; Rydberg, Annika; Öjmyr-Joelsson, Maria

2017-07-01

The aim of the study was to explore what adolescents with congenital heart disease (CHD) view as important in the preparation for the transfer to adult care. We performed interviews in four focus groups with adolescents (14-18 years old) at four university hospitals in Sweden. Data was analysed using qualitative content analysis. The analysis revealed one main category; Becoming a manager of the condition and four subcategories; Sufficient knowledge about the health, Be a participant in the care, Parental support, and Communicate with others about the health. The adolescents' ages differentiated the discussion in the groups. The older adolescents seemed to have more interest in transition planning, information and transfer. The younger described more frustrations about communication and handling the disease. To become a manager of the CHD in daily life, the adolescents want disease specific knowledge, which should be communicated in a developmentally appropriate way. Adolescents want to participate and be involved in the transition process. They need support and guidance in how to communicate their CHD. Parental support is fundamental but it change over time. Moreover, peer-support is becoming more significant during the transition process. What is Known: • Transition during adolescence and transfer to adult care for adolescents with CHD is complex, and there is a shift in roles. • Adolescents often have poor knowledge and understanding about their heart condition and the consequences. What is New: • Adolescents call for disease specific information regarding health issues of importance for them in daily life. • Communicating the disease with other is a challenge- peer support from other adolescents with CHD could be a facilitator.

Spectroscopic and theoretical studies of charge-transfer interaction of 1-(2-pyridylazo)-2-napthol with nitroaromatics

NASA Astrophysics Data System (ADS)

Karmakar, Animesh; Singh, Bula

2017-05-01

1-(2-Pyridylazo)-2-napthol (hereafter 1Q) is widely used as a chelating ligand applied in chelatometric, spectrophotometric analysis of metal ions. It appeared from the literature survey that no inclusion complex of 1Q was reported with nitroaromatics. The formation of charge-transfer complex gives an opportunity to improve the physico-chemical properties of different donors. So the complex of 1Q with 4-nitrophenol (4-NP), 2,4-dinitrophenol (2,4-DNP), picric acid (PA), and 3,5-dinitrosalicylic acid (3,5-DNSA) was described in this work in methanol medium. The ground and excited state binding constants and other spectroscopic data have been determined using UV-vis and fluorescence spectroscopic studies. All the complexes have been synthesized and characterized using FT-IR, 1H NMR, and elemental analysis. Spectroscopic data reveal that 1Q joins by a N+sbnd Hsbnd O- type hydrogen bond with nitroaromatics. Job's plot of the continuous variation of absorbance indicates that stoichiometry of CT-complex was 1:1. Thermal stability of the synthesized complex has determined by TGA-DTA analysis. Energy-minimization DFT calculation further supported the formation of the H-bonded charge-transfer adduct.

Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

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

Enriquez, Miriam M.; Zhang, Cheng; Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg

2015-06-07

The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Q{sub y} band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysismore » of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.« less

Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

PubMed Central

Li, Jinyu; Rossetti, Giulia; Dreyer, Jens; Raugei, Simone; Ippoliti, Emiliano; Lüscher, Bernhard; Carloni, Paolo

2014-01-01

Protein electrospray ionization (ESI) mass spectrometry (MS)-based techniques are widely used to provide insight into structural proteomics under the assumption that non-covalent protein complexes being transferred into the gas phase preserve basically the same intermolecular interactions as in solution. Here we investigate the applicability of this assumption by extending our previous structural prediction protocol for single proteins in ESI-MS to protein complexes. We apply our protocol to the human insulin dimer (hIns2) as a test case. Our calculations reproduce the main charge and the collision cross section (CCS) measured in ESI-MS experiments. Molecular dynamics simulations for 0.075 ms show that the complex maximizes intermolecular non-bonded interactions relative to the structure in water, without affecting the cross section. The overall gas-phase structure of hIns2 does exhibit differences with the one in aqueous solution, not inferable from a comparison with calculated CCS. Hence, care should be exerted when interpreting ESI-MS proteomics data based solely on NMR and/or X-ray structural information. PMID:25210764

Dynamics of group II chaperonin and prefoldin probed by 13C NMR spectroscopy.

PubMed

Kurimoto, Eiji; Nishi, Yohei; Yamaguchi, Yoshiki; Zako, Tamotsu; Iizuka, Ryo; Ide, Naoki; Yohda, Masafumi; Kato, Koichi

2008-03-01

Group II chaperonin (CPN) cooperates with prefoldin (PFD), which forms a jellyfish-shaped heterohexameric complex with a molecular mass of 87 kDa. PFD captures an unfolded protein with the tentacles and transfers it to the cavity of CPN. Although X-ray crystal structures of CPN and PFD have been reported, no structural information has been so far available for the terminal regions of the PFD tentacles nor for the C-terminal segments of CPNs, which were regarded to be functionally significant in the previous studies. Here we report 13C NMR analyses on archaeal PFD, CPN, and their complex, focusing on those structurally uncharacterized regions. The PFD and CPN complexes selectively labeled with 13C at methionyl carbonyl carbons were separately and jointly subjected to NMR measurements. 13C NMR spectral data demonstrated that the N-terminal segment of the alpha and beta subunits of PFD as well as the C-terminal segments of the CPN hexadecamer retain significant degrees of freedom in internal motion even in the complex with a molecular mass of 1.1 MDa. 2007 Wiley-Liss, Inc.

KSC-2011-8244

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model that was on display at the NASA Kennedy Space Center Visitor Complex in Florida travels northbound along Kennedy Parkway toward NASA Kennedy Space Center's Launch Complex 39 turn basin. It is standard procedure for large payloads and equipment to travel against the normal flow of traffic under the supervision of a move crew when being transported on or off center property. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8273

NASA Image and Video Library

2011-12-12

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida has arrived at Kennedy's Launch Complex 39 turn basin and awaits preparation for the next leg of its journey. Across the street, the Vehicle Assembly Building towers 525 feet into the sky. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Jim Grossmann

KSC-2011-8265

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – The high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida arrives at Kennedy's Launch Complex 39 turn basin where it will be prepared for the next leg of its journey. Across the street, the Vehicle Assembly Building towers 525 feet into the sky. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8256

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Support personnel plan the last leg of the move of the high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida to Kennedy's Launch Complex 39 turn basin. Across the street (at right) are the 525-foot-tall Vehicle Assembly Building and the Launch Control Center. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8271

NASA Image and Video Library

2011-12-12

CAPE CANAVERAL, Fla. – Wheels are installed on the high-fidelity space shuttle model following its arrival at Kennedy's Launch Complex 39 turn basin in Florida. The model was on display at the NASA Kennedy Space Center Visitor Complex until recently. In the distance, from left, are the Operations Support Building II, the Operations Support Building I, and the 525-foot-tall Vehicle Assembly Building. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Jim Grossmann

KSC-2011-8258

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Support personnel walk with the high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida as it rolls through the parking lot leading to Kennedy's Launch Complex 39 turn basin. Behind it are the 525-foot-tall Vehicle Assembly Building and the Launch Control Center. The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

KSC-2011-8255

NASA Image and Video Library

2011-12-11

CAPE CANAVERAL, Fla. – Support personnel pose for a group portrait with the high-fidelity space shuttle model which was on display at the NASA Kennedy Space Center Visitor Complex in Florida. The shuttle lingered momentarily in the parking lot entrance to its destination, Kennedy's Launch Complex 39 turn basin. Behind them are the 525-foot-tall Vehicle Assembly Building and the Launch Control Center (at right). The shuttle was part of a display at the visitor complex that also included an external tank and two solid rocket boosters that were used to show visitors the size of actual space shuttle components. The full-scale shuttle model is being transferred from Kennedy to Space Center Houston, NASA Johnson Space Center's visitor center. The model will stay at the turn basin for a few months until it is ready to be transported to Texas via barge. The move also helps clear the way for the Kennedy Space Center Visitor Complex to begin construction of a new facility next year to display space shuttle Atlantis in 2013. For more information about Space Center Houston, visit http://www.spacecenter.org. Photo credit: NASA/Dimitri Gerondidakis

Hybrid fusions show that inter-monomer electron transfer robustly supports cytochrome bc{sub 1} function in vivo

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

Ekiert, Robert; Czapla, Monika; Sarewicz, Marcin

2014-08-22

Highlights: • We used hybrid fusion bc{sub 1} complex to test inter-monomer electron transfer in vivo. • Cross-inactivated complexes were able to sustain photoheterotrophic growth. • Inter-monomer electron transfer supports catalytic cycle in vivo. • bc{sub 1} dimer is functional even when cytochrome b subunits come from different species. - Abstract: Electronic connection between Q{sub o} and Q{sub i} quinone catalytic sites of dimeric cytochrome bc{sub 1} is a central feature of the energy-conserving Q cycle. While both the intra- and inter-monomer electron transfers were shown to connect the sites in the enzyme, mechanistic and physiological significance of the lattermore » remains unclear. Here, using a series of mutated hybrid cytochrome bc{sub 1}-like complexes, we show that inter-monomer electron transfer robustly sustains the function of the enzyme in vivo, even when the two subunits in a dimer come from different species. This indicates that minimal requirement for bioenergetic efficiency is to provide a chain of cofactors for uncompromised electron flux between the catalytic sites, while the details of protein scaffold are secondary.« less

A cluster of carboxylic groups in PsbO protein is involved in proton transfer from the water oxidizing complex of Photosystem II.

PubMed

Shutova, Tatiana; Klimov, Vyacheslav V; Andersson, Bertil; Samuelsson, Göran

2007-06-01

The hypothesis presented here for proton transfer away from the water oxidation complex of Photosystem II (PSII) is supported by biochemical experiments on the isolated PsbO protein in solution, theoretical analyses of better understood proton transfer systems like bacteriorhodopsin and cytochrome oxidase, and the recently published 3D structure of PS II (Pdb entry 1S5L). We propose that a cluster of conserved glutamic and aspartic acid residues in the PsbO protein acts as a buffering network providing efficient acceptors of protons derived from substrate water molecules. The charge delocalization of the cluster ensures readiness to promptly accept the protons liberated from substrate water. Therefore protons generated at the catalytic centre of PSII need not be released into the thylakoid lumen as generally thought. The cluster is the beginning of a localized, fast proton transfer conduit on the lumenal side of the thylakoid membrane. Proton-dependent conformational changes of PsbO may play a role in the regulation of both supply of substrate water to the water oxidizing complex and the resultant proton transfer.

Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase

PubMed Central

Sündermann, Axel; Oostenbrink, Chris

2013-01-01

Cytochrome P450 reductase (CYPOR) undergoes a large conformational change to allow for an electron transfer to a redox partner to take place. After an internal electron transfer over its cofactors, it opens up to facilitate the interaction and electron transfer with a cytochrome P450. The open conformation appears difficult to crystallize. Therefore, a model of a human CYPOR in the open conformation was constructed to be able to investigate the stability and conformational change of this protein by means of molecular dynamics simulations. Since the role of the protein is to provide electrons to a redox partner, the interactions with cytochrome P450 2D6 (2D6) were investigated and a possible complex structure is suggested. Additionally, electron pathway calculations with a newly written program were performed to investigate which amino acids relay the electrons from the FMN cofactor of CYPOR to the HEME of 2D6. Several possible interacting amino acids in the complex, as well as a possible electron transfer pathway were identified and open the way for further investigation by site directed mutagenesis studies. PMID:23832577