The implementation of quality management systems in hospitals: a comparison between three countries

PubMed Central

Wagner, C; Gulácsi, L; Takacs, E; Outinen, M

2006-01-01

Background Is the implementation of Quality Management (QM) in health care proceeding satisfactorily and can national health care policies influence the implementation process? Policymakers and researchers in a country need to know the answer to this question. Cross country comparisons can reveal whether sufficient progress is being made and how this can be stimulated. The objective of the study was to investigate agreement and disparities in the implementation of QMS between The Netherlands, Hungary and Finland with respect to the evaluation model used and the national policy strategy of the three countries. Methods The study has a cross sectional design, based on measurements in 2000. Empirical data about QM-activities in hospitals were gathered by a self-administered questionnaire. The questionnaires were answered by the directors of the hospitals or the quality coordinators. The analyses are based on data from 101 hospitals in the Netherlands, 116 hospitals in Hungary and 59 hospitals in Finland. Outcome measures are the developmental stage of the Quality Management System (QMS), the development within five focal areas, and distinct QM-activities which were listed in the questionnaire. Results A mean of 22 QM-activities per hospital was found in the Netherlands and Finland versus 20 QM-activities in Hungarian hospitals. Only a small number of hospitals has already implemented a QMS (4% in The Netherlands,0% in Hungary and 3% in Finland). More hospitals in the Netherlands are concentrating on quality documents, whereas Finnish hospitals are concentrating on training in QM and guidelines. Cyclic quality improvement activities have been developed in the three countries, but in most hospitals the results were not used for improvements. All three countries pay hardly any attention to patient participation. Conclusion The study demonstrates that the implementation of QM-activities can be measured at national level and that differences between countries can be

The business process management software for successful quality management and organization: A case study from the University of Split School of Medicine.

PubMed

Sapunar, Damir; Grković, Ivica; Lukšić, Davor; Marušić, Matko

2016-05-01

Our aim was to describe a comprehensive model of internal quality management (QM) at a medical school founded on the business process analysis (BPA) software tool. BPA software tool was used as the core element for description of all working processes in our medical school, and subsequently the system served as the comprehensive model of internal QM. The quality management system at the University of Split School of Medicine included the documentation and analysis of all business processes within the School. The analysis revealed 80 weak points related to one or several business processes. A precise analysis of medical school business processes allows identification of unfinished, unclear and inadequate points in these processes, and subsequently the respective improvements and increase of the QM level and ultimately a rationalization of the institution's work. Our approach offers a potential reference model for development of common QM framework allowing a continuous quality control, i.e. the adjustments and adaptation to contemporary educational needs of medical students. Copyright © 2016 by Academy of Sciences and Arts of Bosnia and Herzegovina.

Principals' and Teachers' Perceptions of Quality Management in Hong Kong Primary Schools

ERIC Educational Resources Information Center

Cheng, Alison Lai Fong; Yau, Hon Keung

2011-01-01

Purpose: The purpose of this paper is to examine the perceptions of a sample of Hong Kong principals and teachers of the extent to which quality management (QM) has been effectively implemented in primary schools. The features of QM improvement implemented in Hong Kong primary schools include: values and duties, systems and teams(ST) resources and…

[Quality management in private practice. A nationwide survey in Germany].

PubMed

Obermann, K; Müller, P

2007-08-01

Quality management (QM) will soon become mandatory for private practice physicians in Germany. We aimed to assess the knowledge about and state of implementation of QM in German private practices. In cooperation with the Stiftung Gesundheit (Foundation for Health), Hamburg, a stratified sample of 15,383 physicians was requested via e-mail in 2006 to participate in the online survey. The survey covered sources of information and experiences with QM, cost of implementing QM, and general attitudes towards QM in private health care. A total of 787 doctors (5.1% response rate) rendered useful data sets; 16% of doctors had not yet familiarized themselves with QM. The DIN-ISO QM System is by far the best-known system, with 86% of doctors having heard about it. All other systems are known by only 30% or less of the physicians. Only about 20% of private practices have already implemented QM or are about to have it implemented. The cost of QM depends heavily on the system used with DIN-ISO (5600 euros) and EFQM (2800 euros) being the more expensive, while EPA (1800 euros) and QEP (850 euros) are much less costly. All QM systems require roughly the same amount of time from staff to be implemented and maintained. Two thirds of all doctors have not yet decided which QM system to use and contacts during seminars and recommendations from colleagues are most important when selecting a system. The level of satisfaction with QM service providers is generally high. In general, the study revealed a very heterogeneous picture. As with other new technologies or organizational changes there is a group of enthusiastic "early adopters," but we also found a substantial number of physicians (about 25%) who are highly skeptical about implementing QM. They posed a challenge for health policy and service providers alike and careful market segmentation will be needed to cater for the different needs of the different groups of doctors. Moreover, the still rather technical approach towards QM

Unfreezing Higher Education Institutions? Understanding the Introduction of Quality Management in Teaching and Learning in Germany

ERIC Educational Resources Information Center

Seyfried, Markus; Ansmann, Moritz

2018-01-01

Quality management (QM) in teaching and learning has strongly "infected" the higher education sector and spread around the world. It has almost everywhere become an integral part of higher education reforms. While existing research on QM mainly focuses on the national level from a macro-perspective, its introduction at the institutional…

[10 Years of Quality Management: Perception and Importance from GPs' Point of View].

PubMed

Kühlein, T; Madlo-Thiess, F; Wambach, V; Schaffer, S

2018-03-01

Quality management (QM) became mandatory for the ambulatory sector of the German health care system 10 years ago. The aim of this study was to find out how general practitioners (GPs) perceived the introduction of this measure, how they see it today and what they expect of the future concerning QM. In a qualitative study, interviews following a semi-structured guideline with GPs were conducted. Following transcription, interviews were coded in triangulation, first inductively, then deductively until saturation was reached. Main topics and code families were agreed on after discussion. There was consensus on the necessity of standardization of basic processes like hygiene. However, the application of QM to an activity that emphasizes personal relationships and communication was seen as barely possible. GPs stated that they reduced QM to a tolerable and for them reasonable minimum. GPs mostly refused certification. The next 10 years were seen with pessimism in terms of more bureaucratic guidelines. The statutory introduction of QM was an attack on medical professionalism. Instead of passive resistance and reduction of QM to a minimum, engaged independent quality work might help to regain the trust of society we seem to have lost and restore the professional autonomy we need for our work. Eigentümer und Copyright ©Georg Thieme Verlag KG 2018.

Investigation into the Use of the Concept Laser QM System as an In-Situ Research and Evaluation Tool

NASA Technical Reports Server (NTRS)

Bagg, Stacey

2014-01-01

The NASA Marshall Space Flight Center (MSFC) is using a Concept Laser Fusing (Cusing) M2 powder bed additive manufacturing system for the build of space flight prototypes and hardware. NASA MSFC is collecting and analyzing data from the M2 QM Meltpool and QM Coating systems for builds. This data is intended to aide in understanding of the powder-bed additive manufacturing process, and in the development of a thermal model for the process. The QM systems are marketed by Concept Laser GmbH as in-situ quality management modules. The QM Meltpool system uses both a high-speed near-IR camera and a photodiode to monitor the melt pool generated by the laser. The software determines from the camera images the size of the melt pool. The camera also measures the integrated intensity of the IR radiation, and the photodiode gives an intensity value based on the brightness of the melt pool. The QM coating system uses a high resolution optical camera to image the surface after each layer has been formed. The objective of this investigation was to determine the adequacy of the QM Meltpool system as a research instrument for in-situ measurement of melt pool size and temperature and its applicability to NASA's objectives in (1) Developing a process thermal model and (2) Quantifying feedback measurements with the intent of meeting quality requirements or specifications. Note that Concept Laser markets the system only as capable of giving an indication of changes between builds, not as an in-situ research and evaluation tool. A secondary objective of the investigation is to determine the adequacy of the QM Coating system as an in-situ layer-wise geometry and layer quality evaluation tool.

Progress in the implementation of Quality Management in Dutch health care: 1995-2000.

PubMed

Sluijs, Emmy M; Wagner, Cordula

2003-06-01

Policymakers and researchers in all countries like to know whether the implementation of Quality Management (QM) in health care is proceeding satisfactorily. Longitudinal surveys can reveal whether sufficient progress is being made. The main objective of the study was to investigate the progress in QM in Dutch health care organizations during the period 1995-2000. A second objective was to explore whether the progress in QM was related to subsectors of care and/or to cultural characteristics of health care organizations. The study has a descriptive longitudinal design, based on repeat measurements in 1995 and 2000. Empirical data about QM activities in health care organizations were gathered using a questionnaire. The analyses are based on data from the 474 health care organizations that participated in the study in 1995 and 2000. Participants in the study were organizations from all subsectors of health care, including providers of home care, nursing homes, hospitals, and other care sectors. Outcome measures are 46 distinct QM activities, which were listed in the questionnaire. Two-thirds of the organizations had made progress in the implementation of QM activities. A mean of 25 QM activities per organization was found in 2000 compared with 20 in 1995. More care providers had set up a client council and had carried out patient satisfaction surveys. Home care organizations had made twice as much progress as many other health care organizations. However, nearly one-third of the health care organizations showed a decline in QM activities. Patient organizations were less often involved in the development of quality criteria and protocols. Progress in QM was weakly related to the dedicated and flexible attitude of employees and a non-hierarchical decision-making structure. The study demonstrates that the implementation of QM activities can be monitored at the national level and that differences between subsectors of care can be assessed. The decline in QM activities in

Quality management as knowledge sharing: experiences of the Napa County Health and Human Services Agency.

PubMed

Harrison, Lindsay

2012-01-01

Lacking a coordinated effort in utilizing data and tracking program outcomes, one agency developed a Quality Management (QM) division to facilitate and manage more effective data use. To support this process, the agency sought to develop a collective, agency-wide understanding and investment in improving and measuring client outcomes. Similarly, the agency also focused efforts on creating a culture of transparency and accountability, with goals of improving service, increasing agency integrity, meeting regulatory compliance, and engaging in effective risk management. Operationalizing the QM initiative involved developing procedures, systems, and guidelines that would facilitate the generation of reliable and accurate data that could be used to inform program change and decision-making. This case study describes this agency's experience in successfully creating and implementing a QM initiative aimed at engaging in greater knowledge sharing. Copyright © Taylor & Francis Group, LLC

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

NASA Astrophysics Data System (ADS)

Hagiwara, Yohsuke; Ohta, Takehiro; Tateno, Masaru

2009-02-01

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

Analysis of Peer Review Comments: QM Recommendations and Feedback Intervention Theory

ERIC Educational Resources Information Center

Schwegler, Andria F.; Altman, Barbara W.

2015-01-01

Because feedback is a critical component of the continuous improvement cycle of the Quality Matters (QM) peer review process, the present research analyzed the feedback that peer reviewers provided to course developers after a voluntary, nonofficial QM peer review of online courses. Previous research reveals that the effects of feedback on…

SARS: a quality management test of our public health safety net.

PubMed

Zapp, Ron; Krajden, Mel; Lynch, Tim

2004-01-01

Emergence of severe acute respiratory syndrome in March 2003 tested all aspects of BC Centre for Disease Control (BCCDC) operations. In addition to its public health responsibilities, BCCDC was pivotal in the science defining SARS. These events occurred under international scientific and media scrutiny over a 4-month period and were seen as an opportunity to learn about how the Centre performed under extreme pressure as a QM-based (quality-management-based) organization. A retrospective review of the QM practices over the previous 6-months was initiated on June 30, 2003. Key management documentation during the study period was reviewed. Structured interviews were conducted with front line personnel. Customized instrumentation was developed to correlate management decisions with recognized QM criteria: anticipatory management; keeping programs on track; ongoing adjustment, improvement, and revision; identifying and improving sources of error, waste, and redundancy; feedback from key stakeholders; and data-driven decision-making methods. The team structure between laboratory science and epidemiology was critical. This was attributed to the culture of scientific discovery of the organization. All knowledge gained was shared with other organizations around the world. The consensus is that British Columbia was very lucky this time around. This review is part of BCCDC's commitment to fighting emerging infectious diseases.

Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes.

PubMed

Gkionis, Konstantinos; Kruse, Holger; Šponer, Jiří

2016-04-12

Modern dispersion-corrected DFT methods have made it possible to perform reliable QM studies on complete nucleic acid (NA) building blocks having hundreds of atoms. Such calculations, although still limited to investigations of potential energy surfaces, enhance the portfolio of computational methods applicable to NAs and offer considerably more accurate intrinsic descriptions of NAs than standard MM. However, in practice such calculations are hampered by the use of implicit solvent environments and truncation of the systems. Conventional QM optimizations are spoiled by spurious intramolecular interactions and severe structural deformations. Here we compare two approaches designed to suppress such artifacts: partially restrained continuum solvent QM and explicit solvent QM/MM optimizations. We report geometry relaxations of a set of diverse double-quartet guanine quadruplex (GQ) DNA stems. Both methods provide neat structures without major artifacts. However, each one also has distinct weaknesses. In restrained optimizations, all errors in the target geometries (i.e., low-resolution X-ray and NMR structures) are transferred to the optimized geometries. In QM/MM, the initial solvent configuration causes some heterogeneity in the geometries. Nevertheless, both approaches represent a decisive step forward compared to conventional optimizations. We refine earlier computations that revealed sizable differences in the relative energies of GQ stems computed with AMBER MM and QM. We also explore the dependence of the QM/MM results on the applied computational protocol.

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

PubMed

Parandekar, Priya V; Hratchian, Hrant P; Raghavachari, Krishnan

2008-10-14

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a full quantum mechanical treatment at a desired high level of theory is computationally prohibitive. The ONIOM (our own N-layer integrated molecular orbital molecular mechanics) approximation is one of the more popular hybrid methods, where the total molecular system is divided into multiple layers, each treated at a different level of theory. In a previous publication, we developed a novel QM:QM electronic embedding scheme within the ONIOM framework, where the model system is embedded in the external Mulliken point charges of the surrounding low-level region to account for the polarization of the model system wave function. Therein, we derived and implemented a rigorous expression for the embedding energy as well as analytic gradients that depend on the derivatives of the external Mulliken point charges. In this work, we demonstrate the applicability of our QM:QM method with point charge embedding and assess its accuracy. We study two challenging systems--zinc metalloenzymes and silicon oxide cages--and demonstrate that electronic embedding shows significant improvement over mechanical embedding. We also develop a modified technique for the energy and analytic gradients using a generalized asymmetric Mulliken embedding method involving an unequal splitting of the Mulliken overlap populations to offer improvement in situations where the Mulliken charges may be deficient.

Use of quality measurement across US dental delivery systems: a qualitative analysis.

PubMed

Alrqiq, Hosam M; Edelstein, Burton L

2016-03-01

Dentistry is increasingly challenged by payers and the public to demonstrate quality measurement (QM) activities that substantiate value. Unknown is how various components of the US oral health-care financing and delivery systems have adopted QM. The objective of this study is to explore QM activities by US dental delivery, management, financing, and related organizations. Using a structured interview guide based on a novel conceptual framework that incorporates factors influencing QM intention, adoption, and implementation, 19 key informant interviews were conducted. Informants represented safety net delivery programs (health center, nonprofit mobile, hospital-based, Veterans Administration, and tribal dental programs), private delivery organizations (private practice, closed panel HMO, and for-profit mobile dental programs), training programs that deliver care (dental and dental therapy programs), management organizations (private and Medicaid group practice management companies), care financing organizations (Medicaid managed care plan, state Medicaid program, dental benefits companies), and dental quality organizations (institute and dental professional organization). Interviews were transcribed and analyzed qualitatively. Informants report wide variation in the intensity of QM efforts with organizational leadership cited as most influential. Motivation to adopt QM efforts is more often internal than imposed. Data management and information technology both facilitate and limit QM activities. QM activities are associated with operational improvements including use of guidelines and refinements of mission. Organizational type and size appear to influence QM programs. The current status of QM is highly variable across dental organizations because organizational leadership, needs, and requirements vary according to mission and structure. © 2015 American Association of Public Health Dentistry.

Making electronic health records support quality management: A narrative review.

PubMed

Triantafillou, Peter

2017-08-01

Since the 1990s many hospitals in the OECD countries have introduced electronic health record (EHR) systems. A number of studies have examined the factors impinging on EHR implementation. Others have studied the clinical efficacy of EHR. However, only few studies have explored the (intermediary) factors that make EHR systems conducive to quality management (QM). Undertake a narrative review of existing studies in order to identify and discuss the factors conducive to making EHR support three dimensions of QM: clinical outcomes, managerial monitoring and cost-effectiveness. A narrative review of Web of Science, Cochrane, EBSCO, ProQuest, Scopus and three Nordic research databases. most studies do not specify the type of EHR examined. 39 studies were identified for analysis. 10 factors were found to be conducive to make EHR support QM. However, the contribution of EHR to the three specific dimensions of QM varied substantially. Most studies (29) included clinical outcomes. However, only half of these reported EHR to have a positive impact. Almost all the studies (36) dealt with the ability of EHR to enhance managerial monitoring of clinical activities, the far majority of which showed a positive relationship. Finally, only five dealt with cost-effectiveness of which two found positive effects. The findings resonates well with previous reviews, though two factors making EHR support QM seem new, namely: political goals and strategies, and integration of guidelines for clinical conduct. Lacking EHR type specification and diversity in study method imply that there is a strong need for further research on the factors that may make EHR may support QM. Copyright © 2017 Elsevier B.V. All rights reserved.

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O -Methyltransferase

DOE PAGES

Kulik, Heather J.; Zhang, Jianyu; Klinman, Judith P.; ...

2016-10-05

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regions. Here, leveraging recent advances in electronic structure efficiency and accuracy, we investigate catalytic properties in catechol O-methyltransferase, a prototypical methyltransferase critical to human health. Using QM regions ranging in size from reactants-only (64 atoms) to nearly one-third of the entire protein (940 atoms), we show that properties such as the activation energy approach within chemical accuracy of the large-QM asymptotic limitsmore » rather slowly, requiring approximately 500–600 atoms if the QM residues are chosen simply by distance from the substrate. This slow approach to asymptotic limit is due to charge transfer from protein residues to the reacting substrates. Our large QM/MM calculations enable identification of charge separation for fragments in the transition state as a key component of enzymatic methyl transfer rate enhancement. We introduce charge shift analysis that reveals the minimum number of protein residues (approximately 11–16 residues or 200–300 atoms for COMT) needed for quantitative agreement with large-QM simulations. The identified residues are not those that would be typically selected using criteria such as chemical intuition or proximity. These results provide a recipe for a more careful determination of QM region sizes in future QM/MM studies of enzymes.« less

Improved QM Methods and Their Application in QM/MM Studies of Enzymatic Reactions

NASA Astrophysics Data System (ADS)

Jorgensen, William L.

2007-03-01

Quantum mechanics (QM) and Monte Carlo statistical mechanics (MC) simulations have been used by us since the early 1980s to study reaction mechanisms and the origin of solvent effects on reaction rates. A goal was always to perform the QM and MC/MM calculations simultaneously in order to obtain free-energy surfaces in solution with no geometrical restrictions. This was achieved by 2002 and complete free-energy profiles and surfaces with full sampling of solute and solvent coordinates can now be obtained through one job submission using BOSS [JCC 2005, 26, 1689]. Speed and accuracy demands also led to development of the improved semiempirical QM method, PDDG-PM3 [JCC 1601 (2002); JCTC 817 (2005)]. The combined PDDG-PM3/MC/FEP methodology has provided excellent results for free energies of activation for many reactions in numerous solvents. Recent examples include Cope, Kemp and E1cb eliminations [JACS 8829 (2005), 6141 (2006); JOC 4896 (2006)], as well as enzymatic reactions catalyzed by the putative Diels-Alderase, macrophomate synthase, and fatty-acid amide hydrolase [JACS 3577 (2005); JACS (2006)]. The presentation will focus on the accuracy that is currently achievable in such QM/MM studies and the accuracy of the underlying QM methodology including extensive comparisons of results from PDDG-PM3 and ab initio DFT methods.

The report of Task Group 100 of the AAPM: Application of risk analysis methods to radiation therapy quality management

PubMed Central

Huq, M. Saiful; Fraass, Benedick A.; Dunscombe, Peter B.; Gibbons, John P.; Mundt, Arno J.; Mutic, Sasa; Palta, Jatinder R.; Rath, Frank; Thomadsen, Bruce R.; Williamson, Jeffrey F.; Yorke, Ellen D.

2016-01-01

The increasing complexity of modern radiation therapy planning and delivery challenges traditional prescriptive quality management (QM) methods, such as many of those included in guidelines published by organizations such as the AAPM, ASTRO, ACR, ESTRO, and IAEA. These prescriptive guidelines have traditionally focused on monitoring all aspects of the functional performance of radiotherapy (RT) equipment by comparing parameters against tolerances set at strict but achievable values. Many errors that occur in radiation oncology are not due to failures in devices and software; rather they are failures in workflow and process. A systematic understanding of the likelihood and clinical impact of possible failures throughout a course of radiotherapy is needed to direct limit QM resources efficiently to produce maximum safety and quality of patient care. Task Group 100 of the AAPM has taken a broad view of these issues and has developed a framework for designing QM activities, based on estimates of the probability of identified failures and their clinical outcome through the RT planning and delivery process. The Task Group has chosen a specific radiotherapy process required for “intensity modulated radiation therapy (IMRT)” as a case study. The goal of this work is to apply modern risk-based analysis techniques to this complex RT process in order to demonstrate to the RT community that such techniques may help identify more effective and efficient ways to enhance the safety and quality of our treatment processes. The task group generated by consensus an example quality management program strategy for the IMRT process performed at the institution of one of the authors. This report describes the methodology and nomenclature developed, presents the process maps, FMEAs, fault trees, and QM programs developed, and makes suggestions on how this information could be used in the clinic. The development and implementation of risk-assessment techniques will make radiation

The report of Task Group 100 of the AAPM: Application of risk analysis methods to radiation therapy quality management.

PubMed

Huq, M Saiful; Fraass, Benedick A; Dunscombe, Peter B; Gibbons, John P; Ibbott, Geoffrey S; Mundt, Arno J; Mutic, Sasa; Palta, Jatinder R; Rath, Frank; Thomadsen, Bruce R; Williamson, Jeffrey F; Yorke, Ellen D

2016-07-01

The increasing complexity of modern radiation therapy planning and delivery challenges traditional prescriptive quality management (QM) methods, such as many of those included in guidelines published by organizations such as the AAPM, ASTRO, ACR, ESTRO, and IAEA. These prescriptive guidelines have traditionally focused on monitoring all aspects of the functional performance of radiotherapy (RT) equipment by comparing parameters against tolerances set at strict but achievable values. Many errors that occur in radiation oncology are not due to failures in devices and software; rather they are failures in workflow and process. A systematic understanding of the likelihood and clinical impact of possible failures throughout a course of radiotherapy is needed to direct limit QM resources efficiently to produce maximum safety and quality of patient care. Task Group 100 of the AAPM has taken a broad view of these issues and has developed a framework for designing QM activities, based on estimates of the probability of identified failures and their clinical outcome through the RT planning and delivery process. The Task Group has chosen a specific radiotherapy process required for "intensity modulated radiation therapy (IMRT)" as a case study. The goal of this work is to apply modern risk-based analysis techniques to this complex RT process in order to demonstrate to the RT community that such techniques may help identify more effective and efficient ways to enhance the safety and quality of our treatment processes. The task group generated by consensus an example quality management program strategy for the IMRT process performed at the institution of one of the authors. This report describes the methodology and nomenclature developed, presents the process maps, FMEAs, fault trees, and QM programs developed, and makes suggestions on how this information could be used in the clinic. The development and implementation of risk-assessment techniques will make radiation therapy

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2018-01-01

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

PubMed

Sinitskiy, Anton V; Voth, Gregory A

2018-01-07

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Accuracy of buffered-force QM/MM simulations of silica

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

Peguiron, Anke; Moras, Gianpietro; Colombi Ciacchi, Lucio

2015-02-14

We report comparisons between energy-based quantum mechanics/molecular mechanics (QM/MM) and buffered force-based QM/MM simulations in silica. Local quantities—such as density of states, charges, forces, and geometries—calculated with both QM/MM approaches are compared to the results of full QM simulations. We find the length scale over which forces computed using a finite QM region converge to reference values obtained in full quantum-mechanical calculations is ∼10 Å rather than the ∼5 Å previously reported for covalent materials such as silicon. Electrostatic embedding of the QM region in the surrounding classical point charges gives only a minor contribution to the force convergence. Whilemore » the energy-based approach provides accurate results in geometry optimizations of point defects, we find that the removal of large force errors at the QM/MM boundary provided by the buffered force-based scheme is necessary for accurate constrained geometry optimizations where Si–O bonds are elongated and for finite-temperature molecular dynamics simulations of crack propagation. Moreover, the buffered approach allows for more flexibility, since special-purpose QM/MM coupling terms that link QM and MM atoms are not required and the region that is treated at the QM level can be adaptively redefined during the course of a dynamical simulation.« less

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

MO-E-9A-01: Risk Based Quality Management: TG100 In Action

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

Huq, M; Palta, J; Dunscombe, P

2014-06-15

One of the goals of quality management in radiation therapy is to gain high confidence that patients will receive the prescribed treatment correctly. To accomplish these goals professional societies such as the American Association of Physicists in Medicine (AAPM) has published many quality assurance (QA), quality control (QC), and quality management (QM) guidance documents. In general, the recommendations provided in these documents have emphasized on performing device-specific QA at the expense of process flow and protection of the patient against catastrophic errors. Analyses of radiation therapy incidents find that they are most often caused by flaws in the overall therapymore » process, from initial consult through final treatment, than by isolated hardware or computer failures detectable by traditional physics QA. This challenge is shared by many intrinsically hazardous industries. Risk assessment tools and analysis techniques have been developed to define, identify, and eliminate known and/or potential failures, problems, or errors, from a system, process and/or service before they reach the customer. These include, but are not limited to, process mapping, failure modes and effects analysis (FMEA), fault tree analysis (FTA), and establishment of a quality management program that best avoids the faults and risks that have been identified in the overall process. These tools can be easily adapted to radiation therapy practices because of their simplicity and effectiveness to provide efficient ways to enhance the safety and quality of treatment processes. Task group 100 (TG100) of AAPM has developed a risk-based quality management program that uses these tools. This session will be devoted to a discussion of these tools and how these tools can be used in a given radiotherapy clinic to develop a risk based QM program. Learning Objectives: Learn how to design a process map for a radiotherapy process. Learn how to perform a FMEA analysis for a given process

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

The report of Task Group 100 of the AAPM: Application of risk analysis methods to radiation therapy quality management

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

Huq, M. Saiful, E-mail: HUQS@UPMC.EDU

The increasing complexity of modern radiation therapy planning and delivery challenges traditional prescriptive quality management (QM) methods, such as many of those included in guidelines published by organizations such as the AAPM, ASTRO, ACR, ESTRO, and IAEA. These prescriptive guidelines have traditionally focused on monitoring all aspects of the functional performance of radiotherapy (RT) equipment by comparing parameters against tolerances set at strict but achievable values. Many errors that occur in radiation oncology are not due to failures in devices and software; rather they are failures in workflow and process. A systematic understanding of the likelihood and clinical impact ofmore » possible failures throughout a course of radiotherapy is needed to direct limit QM resources efficiently to produce maximum safety and quality of patient care. Task Group 100 of the AAPM has taken a broad view of these issues and has developed a framework for designing QM activities, based on estimates of the probability of identified failures and their clinical outcome through the RT planning and delivery process. The Task Group has chosen a specific radiotherapy process required for “intensity modulated radiation therapy (IMRT)” as a case study. The goal of this work is to apply modern risk-based analysis techniques to this complex RT process in order to demonstrate to the RT community that such techniques may help identify more effective and efficient ways to enhance the safety and quality of our treatment processes. The task group generated by consensus an example quality management program strategy for the IMRT process performed at the institution of one of the authors. This report describes the methodology and nomenclature developed, presents the process maps, FMEAs, fault trees, and QM programs developed, and makes suggestions on how this information could be used in the clinic. The development and implementation of risk-assessment techniques will make

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

PubMed Central

2015-01-01

The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes.

PubMed

König, Gerhard; Hudson, Phillip S; Boresch, Stefan; Woodcock, H Lee

2014-04-08

THE RELIABILITY OF FREE ENERGY SIMULATIONS (FES) IS LIMITED BY TWO FACTORS: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect

Bond breaking in epoxy systems: A combined QM/MM approach

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

Barr, Stephen A.; Ecker, Allison M.; Berry, Rajiv J., E-mail: Rajiv.Berry@us.af.mil

2016-06-28

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required. In the method presented here, strain is applied to the system using a classical force field, and all bond lengths are monitored.more » When a bond is stretched past a threshold value, a zone surrounding the bond is used in a QM energy minimization to determine which, if any, bonds break. The QM results are then used to reconstitute the system to continue the classical simulation at progressively larger strain until another QM calculation is triggered. In this way, a QM calculation is only computed when and where needed, allowing for efficient simulations. A robust QM method for energy minimization has been determined, as well as appropriate values for the QM zone size and the threshold bond length. Compute times do not differ dramatically from classical molecular mechanical simulations.« less

Quality Managment Program (QMP) report: A review of quality management programs developed in response to Title 10, Section 35.32 of the Code of Federal Regulations

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

Witte, M.C.

1994-10-01

In July of 1991, the Nuclear Regulatory Commission published a Final Rule in the Federal Register amending regulations governing medical therapeutic administrations of byproduct material and certain uses of radioactive sodium iodide. These amendments required implementation of a Quality Management Program (QMP) to provide high confidence that the byproduct material -- or radiation from byproduct material -- will be administered as directed by an authorized user physician. Herein, this rule is referred to as the QM rule. The Final Rule was published after two proposed rules had been published in the Federal Register.

QM/MM investigations of organic chemistry oriented questions.

PubMed

Schmidt, Thomas C; Paasche, Alexander; Grebner, Christoph; Ansorg, Kay; Becker, Johannes; Lee, Wook; Engels, Bernd

2014-01-01

About 35 years after its first suggestion, QM/MM became the standard theoretical approach to investigate enzymatic structures and processes. The success is due to the ability of QM/MM to provide an accurate atomistic picture of enzymes and related processes. This picture can even be turned into a movie if nuclei-dynamics is taken into account to describe enzymatic processes. In the field of organic chemistry, QM/MM methods are used to a much lesser extent although almost all relevant processes happen in condensed matter or are influenced by complicated interactions between substrate and catalyst. There is less importance for theoretical organic chemistry since the influence of nonpolar solvents is rather weak and the effect of polar solvents can often be accurately described by continuum approaches. Catalytic processes (homogeneous and heterogeneous) can often be reduced to truncated model systems, which are so small that pure quantum-mechanical approaches can be employed. However, since QM/MM becomes more and more efficient due to the success in software and hardware developments, it is more and more used in theoretical organic chemistry to study effects which result from the molecular nature of the environment. It is shown by many examples discussed in this review that the influence can be tremendous, even for nonpolar reactions. The importance of environmental effects in theoretical spectroscopy was already known. Due to its benefits, QM/MM can be expected to experience ongoing growth for the next decade.In the present chapter we give an overview of QM/MM developments and their importance in theoretical organic chemistry, and review applications which give impressions of the possibilities and the importance of the relevant effects. Since there is already a bunch of excellent reviews dealing with QM/MM, we will discuss fundamental ingredients and developments of QM/MM very briefly with a focus on very recent progress. For the applications we follow a similar

QM/MM free energy simulations: recent progress and challenges

PubMed Central

Lu, Xiya; Fang, Dong; Ito, Shingo; Okamoto, Yuko; Ovchinnikov, Victor

2016-01-01

Due to the higher computational cost relative to pure molecular mechanical (MM) simulations, hybrid quantum mechanical/molecular mechanical (QM/MM) free energy simulations particularly require a careful consideration of balancing computational cost and accuracy. Here we review several recent developments in free energy methods most relevant to QM/MM simulations and discuss several topics motivated by these developments using simple but informative examples that involve processes in water. For chemical reactions, we highlight the value of invoking enhanced sampling technique (e.g., replica-exchange) in umbrella sampling calculations and the value of including collective environmental variables (e.g., hydration level) in metadynamics simulations; we also illustrate the sensitivity of string calculations, especially free energy along the path, to various parameters in the computation. Alchemical free energy simulations with a specific thermodynamic cycle are used to probe the effect of including the first solvation shell into the QM region when computing solvation free energies. For cases where high-level QM/MM potential functions are needed, we analyze two different approaches: the QM/MM-MFEP method of Yang and co-workers and perturbative correction to low-level QM/MM free energy results. For the examples analyzed here, both approaches seem productive although care needs to be exercised when analyzing the perturbative corrections. PMID:27563170

Total Quality Management Case Study in a Navy Headquarters Organization

DTIC Science & Technology

1990-02-01

A-0 APPENDIX B--DEMING’S 14 PRINCIPLES OF MANAGEMENT .............................. B-0 APPENDIX C--NAVAIR QM B CHARTER...Taylor, Logistics Intern A-I APPENDIX B DEMING’S 14 PRINCIPLES OF MANAGEMENT B-0 DEMING’S 14 PRINCIPLES OF MANAGEMENT 1. Create constancy of purpose

QM/QM approach to model energy disorder in amorphous organic semiconductors.

PubMed

Friederich, Pascal; Meded, Velimir; Symalla, Franz; Elstner, Marcus; Wenzel, Wolfgang

2015-02-10

It is an outstanding challenge to model the electronic properties of organic amorphous materials utilized in organic electronics. Computation of the charge carrier mobility is a challenging problem as it requires integration of morphological and electronic degrees of freedom in a coherent methodology and depends strongly on the distribution of polaron energies in the system. Here we represent a QM/QM model to compute the polaron energies combining density functional methods for molecules in the vicinity of the polaron with computationally efficient density functional based tight binding methods in the rest of the environment. For seven widely used amorphous organic semiconductor materials, we show that the calculations are accelerated up to 1 order of magnitude without any loss in accuracy. Considering that the quantum chemical step is the efficiency bottleneck of a workflow to model the carrier mobility, these results are an important step toward accurate and efficient disordered organic semiconductors simulations, a prerequisite for accelerated materials screening and consequent component optimization in the organic electronics industry.

On the Difference Between Additive and Subtractive QM/MM Calculations

PubMed Central

Cao, Lili; Ryde, Ulf

2018-01-01

The combined quantum mechanical (QM) and molecular mechanical (MM) approach (QM/MM) is a popular method to study reactions in biochemical macromolecules. Even if the general procedure of using QM for a small, but interesting part of the system and MM for the rest is common to all approaches, the details of the implementations vary extensively, especially the treatment of the interface between the two systems. For example, QM/MM can use either additive or subtractive schemes, of which the former is often said to be preferable, although the two schemes are often mixed up with mechanical and electrostatic embedding. In this article, we clarify the similarities and differences of the two approaches. We show that inherently, the two approaches should be identical and in practice require the same sets of parameters. However, the subtractive scheme provides an opportunity to correct errors introduced by the truncation of the QM system, i.e., the link atoms, but such corrections require additional MM parameters for the QM system. We describe and test three types of link-atom correction, viz. for van der Waals, electrostatic, and bonded interactions. The calculations show that electrostatic and bonded link-atom corrections often give rise to problems in the geometries and energies. The van der Waals link-atom corrections are quite small and give results similar to a pure additive QM/MM scheme. Therefore, both approaches can be recommended. PMID:29666794

On the difference between additive and subtractive QM/MM calculations

NASA Astrophysics Data System (ADS)

Cao, Lili; Ryde, Ulf

2018-04-01

The combined quantum mechanical (QM) and molecular mechanical (MM) approach (QM/MM) is a popular method to study reactions in biochemical macromolecules. Even if the general procedure of using QM for a small, but interesting part of the system and MM for the rest is common to all approaches, the details of the implementations vary extensively, especially the treatment of the interface between the two systems. For example, QM/MM can use either additive or subtractive schemes, of which the former is often said to be preferable, although the two schemes are often mixed up with mechanical and electrostatic embedding. In this article, we clarify the similarities and differences of the two approaches. We show that inherently, the two approaches should be identical and in practice require the same sets of parameters. However, the subtractive scheme provides an opportunity to correct errors introduced by the truncation of the QM system, i.e. the link atoms, but such corrections require additional MM parameters for the QM system. We describe and test three types of link-atom correction, viz. for van der Waals, electrostatic and bonded interactions. The calculations show that electrostatic and bonded link-atom corrections often give rise to problems in the geometries and energies. The van der Waals link-atom corrections are quite small and give results similar to a pure additive QM/MM scheme. Therefore, both approaches can be recommended.

A simple and effective solution to the constrained QM/MM simulations

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro

2018-04-01

It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization of the solute. However, the solvent molecules in the QM region inevitably diffuse into the MM bulk during the QM/MM simulation. In this article, we developed a simple and efficient method, referred to as the "boundary constraint with correction (BCC)," to prevent the diffusion of the solvent water molecules by means of a constraint potential. The point of the BCC method is to compensate the error in a statistical property due to the bias potential by adding a correction term obtained through a set of QM/MM simulations. The BCC method is designed so that the effect of the bias potential completely vanishes when the QM solvent is identical with the MM solvent. Furthermore, the desirable conditions, that is, the continuities of energy and force and the conservations of energy and momentum, are fulfilled in principle. We applied the QM/MM-BCC method to a hydronium ion(H3O+) in aqueous solution to construct the radial distribution function (RDF) of the solvent around the solute. It was demonstrated that the correction term fairly compensated the error and led the RDF in good agreement with the result given by an ab initio molecular dynamics simulation.

Taking up national safety alerts to improve patient safety in hospitals: The perspective of healthcare quality and risk managers.

PubMed

Pfeiffer, Yvonne; Schwappach, David

2016-01-01

National safety alert systems publish relevant information to improve patient safety in hospitals. However, the information has to be transformed into local action to have an effect on patient safety. We studied three research questions: How do Swiss healthcare quality and risk managers (qm/rm(1)) see their own role in learning from safety alerts issued by the Swiss national voluntary reporting and analysis system? What are their attitudes towards and evaluations of the alerts, and which types of improvement actions were fostered by the safety alerts? A survey was developed and applied to Swiss healthcare risk and quality managers, with a response rate of 39 % (n=116). Descriptive statistics are presented. The qm/rm disseminate and communicate with a broad variety of professional groups about the alerts. While most respondents felt that they should know the alerts and their contents, only a part of them felt responsible for driving organizational change based on the recommendations. However, most respondents used safety alerts to back up their own patient safety goals. The alerts were evaluated positively on various dimensions such as usefulness and were considered as standards of good practice by the majority of the respondents. A range of organizational responses was applied, with disseminating information being the most common. An active role is related to using safety alerts for backing up own patient safety goals. To support an active role of qm/rm in their hospital's learning from safety alerts, appropriate organizational structures should be developed. Furthermore, they could be given special information or training to act as an information hub on the issues discussed in the alerts. Copyright © 2016. Published by Elsevier GmbH.

Combined quantum and molecular mechanics (QM/MM).

PubMed

Friesner, Richard A

2004-12-01

We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C β-lactamase, are presented.: © 2004 Elsevier Ltd . All rights reserved.

QM Automata: A New Class of Restricted Quantum Membrane Automata.

PubMed

Giannakis, Konstantinos; Singh, Alexandros; Kastampolidou, Kalliopi; Papalitsas, Christos; Andronikos, Theodore

2017-01-01

The term "Unconventional Computing" describes the use of non-standard methods and models in computing. It is a recently established field, with many interesting and promising results. In this work we combine notions from quantum computing with aspects of membrane computing to define what we call QM automata. Specifically, we introduce a variant of quantum membrane automata that operate in accordance with the principles of quantum computing. We explore the functionality and capabilities of the QM automata through indicative examples. Finally we suggest future directions for research on QM automata.

QM-8 final performance evaluation report: SEALS, volume 4

NASA Technical Reports Server (NTRS)

Nelsen, L. V.

1989-01-01

The Space Shuttle Redesigned Solid Rocket Motor (RSRM) static test of Qualification Motor-8 (QM-8) was conducted. The QM-8 test article was the fifth full-scale, full-duration test, and the third qualification motor to incorporate the redesigned case field joint and nozzle-to-case joint. This was the second static test conducted in the T-97 test facility, which is equipped with actuators for inducing external side loads to a 360 degree external tank (ET) attach ring during test motor operation, and permits heating/cooling of an entire motor. The QM-8 motor was cooled to a temperature which ensured that the maximum propellant mean bulk temperature (PMBT) of 40 F was achieved at firing. All test results are not included, but rather, the performance of the metal case, field joints, and nozzle-to-case joint is addressed. The involvement is studied of the Structural Applications and Structural Design Groups with the QM-8 test which includes: assembly procedures of the field and nozzle-to-case joints, joint leak check results, structural test results, and post-test inspection evaluations.

QM/PSK Voice/Data Modem

DOT National Transportation Integrated Search

1976-03-01

Two Quadrature Modulation/Phase Shift Keyed (QM/PSK) Voice/Data Modem systems have been developed as part of the satellite communications hardware for advanced air traffic control systems. These systems consist of a modulator and demodulator unti whi...

Efficient approach to obtain free energy gradient using QM/MM MD simulation

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

Asada, Toshio; Koseki, Shiro; The Research Institute for Molecular Electronic Devices

2015-12-31

The efficient computational approach denoted as charge and atom dipole response kernel (CDRK) model to consider polarization effects of the quantum mechanical (QM) region is described using the charge response and the atom dipole response kernels for free energy gradient (FEG) calculations in the quantum mechanical/molecular mechanical (QM/MM) method. CDRK model can reasonably reproduce energies and also energy gradients of QM and MM atoms obtained by expensive QM/MM calculations in a drastically reduced computational time. This model is applied on the acylation reaction in hydrated trypsin-BPTI complex to optimize the reaction path on the free energy surface by means ofmore » FEG and the nudged elastic band (NEB) method.« less

Quality assurance guides health reform in Jordan.

PubMed

Abubaker, W; Abdulrahman, M

1996-01-01

In November 1995, a World Bank mission went to Jordan to conduct a study of the health sector. The study recommended three strategies to reform the health sector: decentralization of Ministry of Health (MOH) management; improvement of clinical practices, quality of care, and consumer satisfaction; and adoption of treatment protocols and standards. The MOH chose quality assurance (QA) methods and quality management (QM) techniques to accomplish these reforms. The Monitoring and QA Directorate oversees QA applications within MOH. It also institutes and develops the capacity of local QA units in the 12 governorates. The QA units implement and monitor day-to-day QA activities. The QM approach encompasses quality principles: establish objectives; use a systematic approach; teach lessons learned and applicable research; use QA training to teach quality care, quality improvement, and patient satisfaction; educate health personnel about QM approaches; use assessment tools and interviews; measure the needs and expectations of local health providers and patients; ensure feedback on QA improvement projects; ensure valid and reliable data; monitor quality improvement efforts; standardize systemic data collection and outcomes; and establish and disseminate QA standards and performance improvement efforts. The Jordan QA Project has helped with the successful institutionalization of a QA system at both the central and local levels. The bylaws of the QA councils and committees require team participation in the decision-making process. Over the last two years, the M&QA Project has adopted 21 standards for nursing, maternal and child health care centers, pharmacies, and medications. The Balqa pilot project has developed 44 such protocols. Quality improvement (COUGH) studies have examined hyper-allergy, analysis of patient flow rate, redistribution of nurses, vaccine waste, and anemic pregnant women. There are a considerable number of on-going clinical and non-clinical COUGH studies

Stop the pain! A nation-wide quality improvement programme in paediatric oncology pain control.

PubMed

Zernikow, Boris; Hasan, Carola; Hechler, Tanja; Huebner, Bettina; Gordon, Deb; Michel, Erik

2008-10-01

Little is known about the impact of translation of pain management clinical practice guidelines on pain control in paediatrics. In an effort to overcome this, a longitudinal, nation-wide, multi-centre paediatric quality improvement (QI) study was initiated by the German Society of Pediatric Haematology and Oncology (GPOH) entitled Schmerz-Therapie in der Onkologischen Paediatrie (STOP). The project's primary major aims were to improve paediatric oncology pain control in Germany, and to evaluate the project's impact on the pain management quality. To achieve these aims, STOP encompassed six sequential phases to evaluate present practice, develop recommendations for practical pain control, actively engage participants in improvement strategies, and assess change. The purpose of this paper is to briefly describe STOP in its entirety, report on comparisons between active quality management (QM) departments that actively participated in the project and non-active QM departments regarding differences in pain control, patients' and parents' perspectives on pain control and health professionals' knowledge, and to discuss the impact of STOP as a whole. Four hypotheses were examined: (1) changes in health care professionals' knowledge on pain in paediatric oncology and pain management after a three-year period (2) impact of active participation in the STOP-project; (3) differences in patients' and parents' perspective in active QM versus non-active QM departments; (4) impact of the STOP-project on the health care professionals' knowledge in active QM versus non-active QM departments. Data included surveys, interviews, and standardised pre-/post-intervention documentation of pain control. All German paediatric oncology departments were invited to participate. The prime means of intervention was education (printed material, passive participation; additional lectures and feed-back, active participation). Quality indicators were defined and compared with regards to the four

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

PubMed

Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

2016-08-09

Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system.

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

PubMed Central

Mones, Letif; Jones, Andrew; Götz, Andreas W; Laino, Teodoro; Walker, Ross C; Leimkuhler, Ben; Csányi, Gábor; Bernstein, Noam

2015-01-01

The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis using various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25649827

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

DOE PAGES

Mones, Letif; Jones, Andrew; Götz, Andreas W.; ...

2015-02-03

We present the implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis usingmore » various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies.« less

Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

PubMed

Vilseck, Jonah Z; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L

2015-10-15

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the interprogram communication. The BOSS-Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS-Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations using semiempirical methods. © 2015 Wiley Periodicals, Inc.

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

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

Mones, Letif; Jones, Andrew; Götz, Andreas W.

We present the implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis usingmore » various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies.« less

Chemisorption of hydrogen atoms and hydroxyl groups on stretched graphene: A coupled QM/QM study

NASA Astrophysics Data System (ADS)

Katin, Konstantin P.; Prudkovskiy, Vladimir S.; Maslov, Mikhail M.

2017-09-01

Using the density functional theory coupled with the nonorthogonal tight-binding model, we analyze the chemisorption of hydrogen atoms and hydroxyl groups on the unstrained and stretched graphene sheets. Drawback of finite cluster model of graphene for the chemisorption energy calculation in comparison with the QM/QM approach applied is discussed. It is shown that the chemisorption energy for the hydroxyl group is sufficiently lower than for hydrogen at stretching up to 7.5%. The simultaneous paired chemisorption of hydrogen and hydroxyl groups on the same hexagon has also been examined. Adsorption of two radicals in ortho and para positions is found to be more energetically favorable than those in meta position at any stretching considered. In addition the energy difference between adsorbent pairs in ortho and para positions decreases as the stretching rises. It could be concluded that the graphene stretching leads to the loss of preferred mutual arrangement of two radicals on its surface.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

NASA Astrophysics Data System (ADS)

Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-09-01

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

Development and application of QM/MM methods to study the solvation effects and surfaces

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

Dibya, Pooja Arora

2010-01-01

Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize themore » computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A second QM/MM method called SIMOMM (surface integrated molecular orbital molecular mechanics) is a hybrid QM/MM embedded cluster model that mimics the real surface.3 This method was employed to calculate the potential energy surfaces for reactions of atomic O on the Si(100) surface. The hybrid QM/MM method is a computationally inexpensive approach for studying reactions on larger surfaces in a reasonably accurate and efficient manner. This thesis is comprised of four chapters: Chapter 1 describes the general overview and motivation of the dissertation and gives a broad background of the computational methods that have been employed in this

Students Matter: Quality Measurements in Online Courses

ERIC Educational Resources Information Center

Unal, Zafer; Unal, Aslihan

2016-01-01

Quality Matters (QM) is a peer review process designed to certify the quality of online courses and online components. It has generated widespread interest and received national recognition for its peer-based approach to quality assurance and continuous improvement in online education. While the entire QM online course design process is…

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

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

Fang, Dong; Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706; Duke, Robert E.

2015-07-28

A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and a new smoothing function for energies and forces at the cutoff boundary for the Coulomb interactions. Compared to conventional QM/MM calculations without long-range electrostatic corrections, the new method effectively includes effects on the MM environment in the primary image from its replicas in the neighborhood. QM/MM-LREC offers three useful features including the avoidance of calculations in reciprocal space (k-space), with themore » concomitant avoidance of having to reproduce (analytically or approximately) the QM charge density in k-space, and the straightforward availability of analytical Hessians. The new method is tested and compared with results from smooth particle mesh Ewald (PME) for three systems including a box of neat water, a double proton transfer reaction, and the geometry optimization of the critical point structures for the rate limiting step of the DNA dealkylase AlkB. As with other smoothing or shifting functions, relatively large cutoffs are necessary to achieve comparable accuracy with PME. For the double-proton transfer reaction, the use of a 22 Å cutoff shows a close reaction energy profile and geometries of stationary structures with QM/MM-LREC compared to conventional QM/MM with no truncation. Geometry optimization of stationary structures for the hydrogen abstraction step by AlkB shows some differences between QM/MM-LREC and the conventional QM/MM. These differences underscore the necessity of the inclusion of the long-range electrostatic contribution.« less

Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.

PubMed

Acevedo, Orlando; Jorgensen, William L

2010-01-19

Application of combined quantum and molecular mechanical (QM/MM) methods focuses on predicting activation barriers and the structures of stationary points for organic and enzymatic reactions. Characterization of the factors that stabilize transition structures in solution and in enzyme active sites provides a basis for design and optimization of catalysts. Continued technological advances allowed for expansion from prototypical cases to mechanistic studies featuring detailed enzyme and condensed-phase environments with full integration of the QM calculations and configurational sampling. This required improved algorithms featuring fast QM methods, advances in computing changes in free energies including free-energy perturbation (FEP) calculations, and enhanced configurational sampling. In particular, the present Account highlights development of the PDDG/PM3 semi-empirical QM method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo (MC) simulations, and a polynomial quadrature method for efficient modeling of proton-transfer reactions. The utility of this QM/MM/MC/FEP methodology is illustrated for a variety of organic reactions including substitution, decarboxylation, elimination, and pericyclic reactions. A comparison to experimental kinetic results on medium effects has verified the accuracy of the QM/MM approach in the full range of solvents from hydrocarbons to water to ionic liquids. Corresponding results from ab initio and density functional theory (DFT) methods with continuum-based treatments of solvation reveal deficiencies, particularly for protic solvents. Also summarized in this Account are three specific QM/MM applications to biomolecular systems: (1) a recent study that clarified the mechanism for the reaction of 2-pyrone derivatives catalyzed by macrophomate synthase as a tandem Michael-aldol sequence rather than a Diels-Alder reaction, (2) elucidation of the mechanism of action of fatty

A QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase using Two Different QM Regions: Acceleration too Small to Explain Rate of Enzyme Catalysis

PubMed Central

Stanton, Courtney; Kuo, I-Feng W.; Mundy, Christopher J.; Laino, Teodoro; Houk, K. N.

2011-01-01

Despite decades of study, the mechanism by which orotidine-5'-monophosphate decarboxylase (ODCase) catalyzes the decarboxylation of orotidine monophosphate remains unresolved. A computational investigation of the direct decarboxylation mechanism has been performed using mixed quantum mechanical/molecular mechanical (QM/MM) dynamics simulations. The study was performed with the program CP2K that integrates classical dynamics and ab initio dynamics based on the Born-Oppenheimer approach. Two different QM regions were explored. The free energy barriers for decarboxylation of orotidine-5'-monophosphate (OMP) in solution and in the enzyme (using the larger QM region) were determined with the metadynamics method to be 40 kcal/mol and 33 kcal/mol, respectively. The calculated change in activation free energy (ΔΔG±) on going from solution to the enzyme is therefore −7 kcal/mol, far less than the experimental change of −23 kcal/mol (for kcat/kuncat Radzicka, A.; Wolfenden, R., Science. 1995, 267, 90–92). These results do not support the direct decarboxylation mechanism that has been proposed for the enzyme. However, in the context of QM/MM calculations, it was found that the size of the QM region has a dramatic effect on the calculated reaction barrier. PMID:17927240

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

A Delphi Study to Examine the Quality Measurement Standards by Online Instructors Using the Quality Matters™ Rubric as a Basis for Creating Instructional Materials

ERIC Educational Resources Information Center

Robinson, Daniel J.

2017-01-01

Quality measurement tools such as the Rubric for Online Instruction (ROI) and Quality Matters (QM) have developed guidelines by providing research based educational criteria for planning, creating, and implementing quality online education courses. This dissertation reviews QM program standards and identifies the primary characteristics of…

Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions

PubMed Central

Vilseck, Jonah Z.; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L.

2015-01-01

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the inter-program communication. The BOSS–Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS–Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations employing semiempirical methods. PMID:26311531

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

[Certified quality management according to DIN ISO 9001 in a radiology department at a university hospital: measurable changes in academic quality indicators?].

PubMed

Lorenzen, J; Habermann, C; Utler, C; Grzyska, U; Weber, C; Adam, G; Koops, A

2009-10-01

To evaluate the changes in academic quality indicators after implementation of a quality management system according to DIN ISO 9001:2000. After implementation and certification of a quality management system, the actual state based on quality indicators from the fields of student teaching, research, continuing education and the satisfaction of referring physician was determined. After implementation of an action plan for the individual areas, the temporal changes in the ratios were documented in the follow-up. The evaluation of teaching performance obtained by questionnaire among the students of the radiology course showed a steady increase in satisfaction (mean value 2003: 2.7; 2007: 3.9). In the field of research an increase in scientific output was achieved based on the number of an internal publication score (2002: 99 points; 2006: 509). Repeated opinion surveys among our referring physicians found improvements in indicators for the appointment of investigations, consulting service and waiting times for the investigation, while the waiting times for internal transport service did not improve. Exemplary measurements of the success of the advanced training of the staff demonstrated the need for continuing education for quality improvement. The evaluation of quality indicators showed over time a measurable positive impact on processes of a radiological University Hospital after implementation of a QM system according to DIN ISO 9001:2000. Georg Thieme Verlag KG Stuttgart-New York.

Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

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

Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

2009-03-01

Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biologicalmore » molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.

PubMed

Kamerlin, Shina C L; Haranczyk, Maciej; Warshel, Arieh

2009-02-05

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for proper computational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biological molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting different types of QM/MM calculations of electrostatic energies (and related properties) here, our focus will be on pKa calculations. This reflects the fact that pKa's of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor and a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that, by using this approach, we are able to reproduce the relevant side chain pKa's with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an overall

Tools for developing a quality management program: proactive tools (process mapping, value stream mapping, fault tree analysis, and failure mode and effects analysis).

PubMed

Rath, Frank

2008-01-01

This article examines the concepts of quality management (QM) and quality assurance (QA), as well as the current state of QM and QA practices in radiotherapy. A systematic approach incorporating a series of industrial engineering-based tools is proposed, which can be applied in health care organizations proactively to improve process outcomes, reduce risk and/or improve patient safety, improve through-put, and reduce cost. This tool set includes process mapping and process flowcharting, failure modes and effects analysis (FMEA), value stream mapping, and fault tree analysis (FTA). Many health care organizations do not have experience in applying these tools and therefore do not understand how and when to use them. As a result there are many misconceptions about how to use these tools, and they are often incorrectly applied. This article describes these industrial engineering-based tools and also how to use them, when they should be used (and not used), and the intended purposes for their use. In addition the strengths and weaknesses of each of these tools are described, and examples are given to demonstrate the application of these tools in health care settings.

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions.

PubMed

Li, Hui; Li, Wei; Li, Shuhua; Ma, Jing

2008-06-12

Molecular fragmentation quantum mechanics (QM) calculations have been combined with molecular mechanics (MM) to construct the fragmentation QM/MM method for simulations of dilute solutions of macromolecules. We adopt the electrostatics embedding QM/MM model, where the low-cost generalized energy-based fragmentation calculations are employed for the QM part. Conformation energy calculations, geometry optimizations, and Born-Oppenheimer molecular dynamics simulations of poly(ethylene oxide), PEO(n) (n = 6-20), and polyethylene, PE(n) ( n = 9-30), in aqueous solution have been performed within the framework of both fragmentation and conventional QM/MM methods. The intermolecular hydrogen bonding and chain configurations obtained from the fragmentation QM/MM simulations are consistent with the conventional QM/MM method. The length dependence of chain conformations and dynamics of PEO and PE oligomers in aqueous solutions is also investigated through the fragmentation QM/MM molecular dynamics simulations.

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

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

Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Umino, Satoru; Morita, Akihiro

2015-08-28

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Rousselmore » (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.« less

Predicting hydration free energies with a hybrid QM/MM approach

PubMed Central

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-01-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model. PMID:24504703

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions

PubMed Central

Zhou, Yanzi; Wang, Shenglong; Li, Yongle; Zhang, Yingkai

2016-01-01

There are two key requirements for reliably simulating enzyme reactions: one is a reasonably accurate potential energy surface to describe the bond forming/breaking process as well as to adequately model the heterogeneous enzyme environment; the other is to perform extensive sampling since an enzyme system consists of at least thousands of atoms and its energy landscape is very complex. One attractive approach to meet both daunting tasks is Born-Oppenheimer ab initio QM/MM molecular dynamics simulation (aiQM/MM-MD) with umbrella sampling. In this chapter, we describe our recently developed pseudobond Q-Chem–Amber interface, which employs a combined electrostatic-mechanical embedding scheme with periodic boundary condition and the particle mesh Ewald method for long-range electrostatics interactions. In our implementation, Q-Chem and the sander module of Amber are combined at the source code level without using system calls, and all necessary data communications between QM and MM calculations are achieved via computer memory. We demonstrate the applicability of this pseudobond Q-Chem–Amber interface by presenting two examples, one reaction in aqueous solution and one enzyme reaction. Finally, we describe our established aiQM/MM-MD enzyme simulation protocol, which has been successfully applied to study more than a dozen enzymes. PMID:27498636

Final report of APMP.QM-S6: clenbuterol in porcine meat

NASA Astrophysics Data System (ADS)

Sin, D. W.-M.; Ho, C.; Yip, Y.-C.

2016-01-01

At the CCQM Organic Analysis Working Group (OAWG) Meeting held in April 2012 and the APMP TCQM Meeting held in November 2012, an APMP supplementary comparison (APMP.QM-S6) on the determination of clenbuterol in porcine meat was supported by the OAWG and APMP TCQM. This comparison was organized by the Government Laboratory, Hong Kong. In order to accommodate a wider participation, a pilot study (APMP.QM-P22) was run in parallel to APMP.QM-S6. This study provided the means for assessing the measurement capabilities for determination of low-polarity measurands in a procedure that requires extraction, clean-up, analytical separation, and selective detection in a food matrix. A total of 7 institutes registered for the supplementary comparison and 6 of them submitted their results. 4 results were included for SCRV calculation. All participating laboratories applied Isotope Dilution Liquid Chromatography-Tandem Mass Spectrometry (ID-LCMS/MS) technique with clenbuterol-d9 as internal standard spiked for quantitation in this programme. KEY WORDS FOR SEARCH APMP.QM-S6 and Clenbuterol Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

Internationalizing Quality Matters™: The China Case

ERIC Educational Resources Information Center

Gao, Yaping; Legon, Ron

2015-01-01

The success of the Quality Matters (QM)™ program, especially acceptance of the QM Rubric™ in the United States, has attracted increasing international attention. Plans to translate and disseminate the Rubric in the non-English-speaking world, however, should consider whether the U.S. version is equally relevant in different cultural settings. The…

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

PubMed

Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A

2013-08-13

The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

PubMed

Mao, Yuezhi; Shao, Yihan; Dziedzic, Jacek; Skylaris, Chris-Kriton; Head-Gordon, Teresa; Head-Gordon, Martin

2017-05-09

The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH 3 , NH 4 + , CN - ) surrounded by increasing numbers of water molecules (up to 100). In order to analyze the resulting interaction energies, we also utilize an energy decomposition analysis (EDA) scheme which identifies contributions from permanent electrostatics, polarization, and van der Waals (vdW) interaction for the interaction between the QM solute and the solvent molecules described by AMOEBA. This facilitates a component-wise comparison against full QM calculations where the corresponding energy components are obtained via a modified version of the absolutely localized molecular orbitals (ALMO)-EDA. The results show that the present QM/AMOEBA model can yield reasonable solute-solvent interaction energies for neutral and cationic species, while further scrutiny reveals that this accuracy highly relies on the delicate balance between insufficiently favorable permanent electrostatics and softened vdW interaction. For anionic solutes where the charge penetration effect becomes more pronounced, the QM/MM interface turns out to be unbalanced. These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The

Most Courses Are Not Born Digital: An Overview of the Quality Matters Peer Review Process for Online Course Design

ERIC Educational Resources Information Center

Varonis, Evageline Marlos

2014-01-01

Purpose: The purpose of this paper is to discuss benefits of and barriers to online learning and describe utilization of the Quality Matters (QM) peer review process as a method to assure the quality of online courses. It outlines the QM higher education rubric, explains how the collaborative QM peer review process facilitates online course design…

Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics

PubMed Central

2017-01-01

The protein mediated hydrolysis of nucleoside triphosphates such as ATP or GTP is one of the most important and challenging biochemical reactions in nature. The chemical environment (water structure, catalytic metal, and amino acid residues) adjacent to the hydrolysis site contains hundreds of atoms, usually greatly limiting the amount of the free energy sampling that one can achieve from computationally demanding electronic structure calculations such as QM/MM simulations. Therefore, the combination of QM/MM molecular dynamics with the recently developed transition-tempered metadynamics (TTMetaD), an enhanced sampling method that can provide a high-quality free energy estimate at an early stage in a simulation, is an ideal approach to address the biomolecular nucleoside triphosphate hydrolysis problem. In this work the ATP hydrolysis process in monomeric and filamentous actin is studied as an example application of the combined methodology. The performance of TTMetaD in these demanding QM/MM simulations is compared with that of the more conventional well-tempered metadynamics (WTMetaD). Our results show that TTMetaD exhibits much better exploration of the hydrolysis reaction free energy surface in two key collective variables (CVs) during the early stages of the QM/MM simulation than does WTMetaD. The TTMetaD simulations also reveal that a key third degree of freedom, the O–H bond-breaking and proton transfer from the lytic water, must be biased for TTMetaD to converge fully. To perturb the NTP hydrolysis dynamics to the least extent and to properly focus the MetaD free energy sampling, we also adopt here the recently developed metabasin metadynamics (MBMetaD) to construct a self-limiting bias potential that only applies to the lytic water after its nucleophilic attack of the phosphate of ATP. With these new, state-of-the-art enhanced sampling metadynamics techniques, we present an effective and accurate computational strategy for combining QM/MM molecular

Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics.

PubMed

Sun, Rui; Sode, Olaseni; Dama, James F; Voth, Gregory A

2017-05-09

The protein mediated hydrolysis of nucleoside triphosphates such as ATP or GTP is one of the most important and challenging biochemical reactions in nature. The chemical environment (water structure, catalytic metal, and amino acid residues) adjacent to the hydrolysis site contains hundreds of atoms, usually greatly limiting the amount of the free energy sampling that one can achieve from computationally demanding electronic structure calculations such as QM/MM simulations. Therefore, the combination of QM/MM molecular dynamics with the recently developed transition-tempered metadynamics (TTMetaD), an enhanced sampling method that can provide a high-quality free energy estimate at an early stage in a simulation, is an ideal approach to address the biomolecular nucleoside triphosphate hydrolysis problem. In this work the ATP hydrolysis process in monomeric and filamentous actin is studied as an example application of the combined methodology. The performance of TTMetaD in these demanding QM/MM simulations is compared with that of the more conventional well-tempered metadynamics (WTMetaD). Our results show that TTMetaD exhibits much better exploration of the hydrolysis reaction free energy surface in two key collective variables (CVs) during the early stages of the QM/MM simulation than does WTMetaD. The TTMetaD simulations also reveal that a key third degree of freedom, the O-H bond-breaking and proton transfer from the lytic water, must be biased for TTMetaD to converge fully. To perturb the NTP hydrolysis dynamics to the least extent and to properly focus the MetaD free energy sampling, we also adopt here the recently developed metabasin metadynamics (MBMetaD) to construct a self-limiting bias potential that only applies to the lytic water after its nucleophilic attack of the phosphate of ATP. With these new, state-of-the-art enhanced sampling metadynamics techniques, we present an effective and accurate computational strategy for combining QM/MM molecular

Have Nursing Home Compare quality measure scores changed over time in response to competition?

PubMed

Castle, Nicholas G; Engberg, John; Liu, Darren

2007-06-01

Currently, the Centers for Medicare and Medicaid Services report on 15 Quality Measures (QMs) on the Nursing Home Compare (NHC) website. It is assumed that nursing homes are able to make improvements on these QMs, and in doing so they will attract more residents. In this investigation, we examine changes in QM scores, and whether competition and/or excess demand have influenced these change scores over a period of 1 year. Data come from NHC and the On-line Survey Certification And Recording (OSCAR) system. QM change scores are calculated using values from January 2003 to January 2004. A series of regression analyses are used to examine the association of competition and excess demand on QM scores. Eight QMs show an average decrease in scores (ie, better quality) and six QMs show an average increase in scores (ie, worse quality). However, for 13 of the 14 QMs these average changes averaged less than 1%. The regression analyses show an association between higher competition and improving QM scores and an association between lower occupancy and improving QM scores. As would be predicted based on the market-driven mechanism underlying quality improvements using report cards, we show that it is in the most competitive markets and those with the lowest average occupancy rates that improvements in the QM scores are more likely.

Recent advances in QM/MM free energy calculations using reference potentials.

PubMed

Duarte, Fernanda; Amrein, Beat A; Blaha-Nelson, David; Kamerlin, Shina C L

2015-05-01

Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to describe complex biological systems has long been shown to be an effective way to overcome some of the limitations associated with this computational cost in a rational way. Hybrid QM/MM approaches have rapidly become one of the most popular computational tools for studying chemical reactivity in biomolecular systems. However, the high cost involved in performing high-level QM calculations has limited the applicability of these approaches when calculating free energies of chemical processes. In this review, we present some of the advances in using reference potentials and mean field approximations to accelerate high-level QM/MM calculations. We present illustrative applications of these approaches and discuss challenges and future perspectives for the field. The use of physically-based simplifications has shown to effectively reduce the cost of high-level QM/MM calculations. In particular, lower-level reference potentials enable one to reduce the cost of expensive free energy calculations, thus expanding the scope of problems that can be addressed. As was already demonstrated 40 years ago, the usage of simplified models still allows one to obtain cutting edge results with substantially reduced computational cost. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.

Recent advances in QM/MM free energy calculations using reference potentials☆

PubMed Central

Duarte, Fernanda; Amrein, Beat A.; Blaha-Nelson, David; Kamerlin, Shina C.L.

2015-01-01

Background Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to describe complex biological systems has long been shown to be an effective way to overcome some of the limitations associated with this computational cost in a rational way. Scope of review Hybrid QM/MM approaches have rapidly become one of the most popular computational tools for studying chemical reactivity in biomolecular systems. However, the high cost involved in performing high-level QM calculations has limited the applicability of these approaches when calculating free energies of chemical processes. In this review, we present some of the advances in using reference potentials and mean field approximations to accelerate high-level QM/MM calculations. We present illustrative applications of these approaches and discuss challenges and future perspectives for the field. Major conclusions The use of physically-based simplifications has shown to effectively reduce the cost of high-level QM/MM calculations. In particular, lower-level reference potentials enable one to reduce the cost of expensive free energy calculations, thus expanding the scope of problems that can be addressed. General significance As was already demonstrated 40 years ago, the usage of simplified models still allows one to obtain cutting edge results with substantially reduced computational cost. This article is part of a Special Issue entitled Recent developments of molecular dynamics. PMID:25038480

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.

2015-12-01

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom's local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the SN2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

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

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; Giese, Timothy J.

2015-12-21

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion andmore » dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM

TH-EF-BRC-04: Quality Management Program

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

Yorke, E.

2016-06-15

This Hands-on Workshop will be focused on providing participants with experience with the principal tools of TG 100 and hence start to build both competence and confidence in the use of risk-based quality management techniques. The three principal tools forming the basis of TG 100’s risk analysis: Process mapping, Failure-Modes and Effects Analysis and fault-tree analysis will be introduced with a 5 minute refresher presentation and each presentation will be followed by a 30 minute small group exercise. An exercise on developing QM from the risk analysis follows. During the exercise periods, participants will apply the principles in 2 differentmore » clinical scenarios. At the conclusion of each exercise there will be ample time for participants to discuss with each other and the faculty their experience and any challenges encountered. Learning Objectives: To review the principles of Process Mapping, Failure Modes and Effects Analysis and Fault Tree Analysis. To gain familiarity with these three techniques in a small group setting. To share and discuss experiences with the three techniques with faculty and participants. Director, TreatSafely, LLC. Director, Center for the Assessment of Radiological Sciences. Occasional Consultant to the IAEA and Varian.« less

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

PubMed

Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan

2015-03-05

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.

Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: free energies of binding of water molecules in influenza neuraminidase.

PubMed

Woods, Christopher J; Shaw, Katherine E; Mulholland, Adrian J

2015-01-22

The applicability of combined quantum mechanics/molecular mechanics (QM/MM) methods for the calculation of absolute binding free energies of conserved water molecules in protein/ligand complexes is demonstrated. Here, we apply QM/MM Monte Carlo simulations to investigate binding of water molecules to influenza neuraminidase. We investigate five different complexes, including those with the drugs oseltamivir and peramivir. We investigate water molecules in two different environments, one more hydrophobic and one hydrophilic. We calculate the free-energy change for perturbation of a QM to MM representation of the bound water molecule. The calculations are performed at the BLYP/aVDZ (QM) and TIP4P (MM) levels of theory, which we have previously demonstrated to be consistent with one another for QM/MM modeling. The results show that the QM to MM perturbation is significant in both environments (greater than 1 kcal mol(-1)) and larger in the more hydrophilic site. Comparison with the same perturbation in bulk water shows that this makes a contribution to binding. The results quantify how electronic polarization differences in different environments affect binding affinity and also demonstrate that extensive, converged QM/MM free-energy simulations, with good levels of QM theory, are now practical for protein/ligand complexes.

Fuzzy Logic Control Based QoS Management in Wireless Sensor/Actuator Networks

PubMed Central

Xia, Feng; Zhao, Wenhong; Sun, Youxian; Tian, Yu-Chu

2007-01-01

Wireless sensor/actuator networks (WSANs) are emerging rapidly as a new generation of sensor networks. Despite intensive research in wireless sensor networks (WSNs), limited work has been found in the open literature in the field of WSANs. In particular, quality-of-service (QoS) management in WSANs remains an important issue yet to be investigated. As an attempt in this direction, this paper develops a fuzzy logic control based QoS management (FLC-QM) scheme for WSANs with constrained resources and in dynamic and unpredictable environments. Taking advantage of the feedback control technology, this scheme deals with the impact of unpredictable changes in traffic load on the QoS of WSANs. It utilizes a fuzzy logic controller inside each source sensor node to adapt sampling period to the deadline miss ratio associated with data transmission from the sensor to the actuator. The deadline miss ratio is maintained at a pre-determined desired level so that the required QoS can be achieved. The FLC-QM has the advantages of generality, scalability, and simplicity. Simulation results show that the FLC-QM can provide WSANs with QoS support. PMID:28903288

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

NASA Astrophysics Data System (ADS)

Ma, Changru; Martin-Samos, Layla; Fabris, Stefano; Laio, Alessandro; Piccinin, Simone

2015-10-01

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and computational efficiency of the communication layer and (iii) accuracy of the Hamiltonian describing the interaction between the QM and MM subsystems. These three features are seldom present simultaneously in other implementations of QMMM. The QMMMW project is hosted by qe-forge at

Impact of Advanced Practice Registered Nurses on Quality Measures: The Missouri Quality Initiative Experience.

PubMed

Rantz, Marilyn J; Popejoy, Lori; Vogelsmeier, Amy; Galambos, Colleen; Alexander, Greg; Flesner, Marcia; Murray, Cathy; Crecelius, Charles; Ge, Bin; Petroski, Gregory

2018-06-01

The purpose of this article is to review the impact of advanced practice registered nurses (APRNs) on the quality measure (QM) scores of the 16 participating nursing homes of the Missouri Quality Initiative (MOQI) intervention. The MOQI was one of 7 program sites in the US, with specific interventions unique to each site tested for the Centers for Medicaid and Medicare Services Innovations Center. While the goals of the MOQI for long-stay nursing home residents did not specifically include improvement of the QM scores, it was anticipated that improvement most likely would occur. Primary goals of the MOQI were to reduce the frequency of avoidable hospital admissions and readmissions; improve resident health outcomes; improve the process of transitioning between inpatient hospitals and nursing facilities; and reduce overall healthcare spending without restricting access to care or choice of providers. A 2-group comparison analysis was conducted using statewide QMs; a matched comparison group was selected from facilities in the same counties as the intervention homes, similar baseline QM scores, similar size and ownership. MOQI nursing homes each had an APRN embedded full-time to improve care and help the facility achieve MOQI goals. Part of their clinical work with residents and staff was to focus on quality improvement strategies with potential to influence healthcare outcomes. Trajectories of QM scores for the MOQI intervention nursing homes and matched comparison group homes were tested with nonparametric tests to examine for change in the desired direction between the 2 groups from baseline to 36 months. A composite QM score for each facility was constructed, and baseline to 36-month average change scores were examined using nonparametric tests. Then, adjusting for baseline, a repeated measures analysis using analysis of covariance as conducted. Composite QM scores of the APRN intervention group were significantly better (P = .025) than the comparison group

Developing an International Pool of Certified Quality Reviewers

ERIC Educational Resources Information Center

Adair, Deborah

2017-01-01

This article covers the origins, growth, rationale, calibration, and inspiration of an international pool of certified Quality Matters™ (QM) Peer Reviewers. From the beginning in 2003, as a U.S. Department of Education, Fund for the Improvement of Postsecondary Education funded project, QM was developed as a faculty-centered, peer-based approach…

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

PubMed Central

2015-01-01

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy. PMID:25321186

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

DOE PAGES

Sodt, Alexander J.; Mei, Ye; Konig, Gerhard; ...

2014-10-16

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completelymore » avoided at each configuration. Here, they produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.« less

Modelling chemical reactions by QM/MM calculations: the case of the tautomerization in fireflies bioluminescent systems

NASA Astrophysics Data System (ADS)

Berraud-Pache, Romain; Garcia-Iriepa, Cristina; Navizet, Isabelle

2018-04-01

In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. Here, we have tackled the issue of modelling chemical reactions inside proteins. We have studied a bioluminescent system, fireflies, and deciphered if a keto-enol tautomerization is possible inside the protein. The two tautomers are candidates to be the emissive molecule of the bioluminescence but no outcome has been reached. One hypothesis is to consider a possible keto-enol tautomerization to treat this issue, as it has been already observed in water. A joint approach combining extensive MD simulations as well as computation of key intermediates like TS using QM/MM calculations is presented in this publication. We also emphasize the procedure and difficulties met during this approach in order to give a guide for this kind of chemical reactions using QM/MM methods.

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems

PubMed Central

Berraud-Pache, Romain; Garcia-Iriepa, Cristina; Navizet, Isabelle

2018-01-01

In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. Here, we have tackled the issue of modeling chemical reactions inside proteins. We have studied a bioluminescent system, fireflies, and deciphered if a keto-enol tautomerization is possible inside the protein. The two tautomers are candidates to be the emissive molecule of the bioluminescence but no outcome has been reached. One hypothesis is to consider a possible keto-enol tautomerization to treat this issue, as it has been already observed in water. A joint approach combining extensive MD simulations as well as computation of key intermediates like TS using QM/MM calculations is presented in this publication. We also emphasize the procedure and difficulties met during this approach in order to give a guide for this kind of chemical reactions using QM/MM methods. PMID:29719820

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems.

PubMed

Berraud-Pache, Romain; Garcia-Iriepa, Cristina; Navizet, Isabelle

2018-01-01

In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. Here, we have tackled the issue of modeling chemical reactions inside proteins. We have studied a bioluminescent system, fireflies, and deciphered if a keto-enol tautomerization is possible inside the protein. The two tautomers are candidates to be the emissive molecule of the bioluminescence but no outcome has been reached. One hypothesis is to consider a possible keto-enol tautomerization to treat this issue, as it has been already observed in water. A joint approach combining extensive MD simulations as well as computation of key intermediates like TS using QM/MM calculations is presented in this publication. We also emphasize the procedure and difficulties met during this approach in order to give a guide for this kind of chemical reactions using QM/MM methods.

Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

PubMed

Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele

2013-11-14

We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.

Final report of the key comparison APMP.QM-K91: APMP comparison on pH measurement of phthalate buffer

NASA Astrophysics Data System (ADS)

Hioki, Akiharu; Asakai, Toshiaki; Maksimov, Igor; Suzuki, Toshihiro; Miura, Tsutomu; Ketrin, Rosi; Nuryatini; Thanh, Ngo Huy; Truong Chinh, Nguyen; Vospelova, Alena; Bastkowski, Frank; Sander, Beatrice; Matzke, Jessica; Prokunin, Sergey; Frolov, Dmitry; Aprelev, Alexey; Dobrovolskiy, Vladimir; Uysal, Emrah; Liv, Lokman; Velina Lara-Manzano, Judith; Montero-Ruiz, Jazmin; Ortiz-Aparicio, JosÉ Luis; Ticona Canaza, Galia; Anuar Mohd Amin, Khirul; Abd Kadir, Haslina; Bakovets, Nickolay; Wong, Siu-Kay; Lam, Wai-Hing

2017-01-01

The APMP.QM-K91 was organised by TCQM of APMP to test the abilities of the national metrology institutes in the APMP region to measure a pH value of a phthalate buffer. This APMP comparison on pH measurement was proposed by the National Metrology Institute of Japan at the APMP-TCQM meeting held September 22-23, 2014. After approval by TCQM, the comparison has been conducted by NMIJ. The comparison is a key comparison following CCQM-K91. The comparison material was a phthalate buffer of pH around 4.0 and the measurement temperatures were 15 °C, 25 °C and 37 °C. This is the third APMP key comparison on pH measurement and the fifth APMP comparison on pH measurement following APMP.QM-P06 (two phosphate buffers) in 2004, APMP.QM-P09 (a phthalate buffer) in 2006, APMP.QM-K9/APMP.QM-P16 (a phosphate buffer) in 2010-2011 and APMP.QM-K19/APMP.QM-P25 (a borate buffer) in 2013-2014. The results can be used further by any participant to support its CMC claim at least for a phthalate buffer. That claim will concern the pH method employed by the participant during this comparison and will cover the used temperature(s) or the full temperature range between 15°C and 37 °C for the participant which measured pH values at the three temperatures. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path–Force Matching QM/MM Method

PubMed Central

Zhou, Y.; Ojeda-May, P.; Nagaraju, M.; Pu, J.

2016-01-01

Adenosine triphosphate (ATP)-binding cassette (ABC) transporters are ubiquitous ATP-dependent membrane proteins involved in translocations of a wide variety of substrates across cellular membranes. To understand the chemomechanical coupling mechanism as well as functional asymmetry in these systems, a quantitative description of how ABC transporters hydrolyze ATP is needed. Complementary to experimental approaches, computer simulations based on combined quantum mechanical and molecular mechanical (QM/MM) potentials have provided new insights into the catalytic mechanism in ABC transporters. Quantitatively reliable determination of the free energy requirement for enzymatic ATP hydrolysis, however, requires substantial statistical sampling on QM/MM potential. A case study shows that brute force sampling of ab initio QM/MM (AI/MM) potential energy surfaces is computationally impractical for enzyme simulations of ABC transporters. On the other hand, existing semiempirical QM/MM (SE/MM) methods, although affordable for free energy sampling, are unreliable for studying ATP hydrolysis. To close this gap, a multiscale QM/MM approach named reaction path–force matching (RP–FM) has been developed. In RP–FM, specific reaction parameters for a selected SE method are optimized against AI reference data along reaction paths by employing the force matching technique. The feasibility of the method is demonstrated for a proton transfer reaction in the gas phase and in solution. The RP–FM method may offer a general tool for simulating complex enzyme systems such as ABC transporters. PMID:27498639

QM-8 field joint protection system, volume 7

NASA Technical Reports Server (NTRS)

Hale, Elgie

1989-01-01

The pre-launch functioning data of the Field Joint Protection System (JPS) used on QM-8 are presented. Also included is the post fire condition of the JPS components following the test firing of the motor. The JPS components are: field joint heaters; field joint sensors; field joint moisture seal; moisture seal kevlar retaining straps; field joint external extruded cork insulation; vent valve; power cables; and igniter heater.

Quality Matters™: An Educational Input in an Ongoing Design-Based Research Project

ERIC Educational Resources Information Center

Adair, Deborah; Shattuck, Kay

2015-01-01

Quality Matters (QM) has been transforming established best practices and online education-based research into an applicable, scalable course level improvement process for the last decade. In this article, the authors describe QM as an ongoing design-based research project and an educational input for improving online education.

Measuring the Impact of the Quality Matters Rubric™: A Discussion of Possibilities

ERIC Educational Resources Information Center

Legon, Ron

2015-01-01

In countless discussions over the past ten years with educators considering the adoption of the Quality Matters (QM) Rubric™, the most common question asked is, "Can you prove that applying the QM Rubric to an online course improves outcomes--retention, grades, learner satisfaction?" This question seems necessary, reasonable, and even…

A QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase using Two Different QM Regions: Acceleration too Small to Explain Rate of Enzyme Catalysis

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

Stanton, Courtney; Kuo, I-F W.; Mundy, Christopher J.

2007-11-01

Despite decades of study, the mechanism of orotidine-5'-monophosphate decarboxylase (ODCase) remains unresolved. A computational investigation of the direct decarboxylation mechanism has been performed using mixed quantum mechanical/molecular mechanical (QM/MM) dynamics simulations. The study was performed with the program CP2K that integrates classical dynamics and ab initio dynamics based on the Born-Oppenheimer approach. Two different QM regions were explored. It was found that the size of the QM region has a dramatic effect on the calculated reaction barrier. The free energy barriers for decarboxylation of orotidine-5'-monophosphate (OMP) in solution and in the enzyme were determined with the metadynamics method to bemore » 40 kcal/mol and 33 kcal/mol, respectively. The calculated change in activation free energy (ΔΔG±) on going from solution to the enzyme is therefore -7 kcal/mol, far less than the experimental change of -23 kcal/mol (for kcat/kuncat Radzicka, A.; Wolfenden, R., Science. 1995, 267, 90-92). These results do not support the direct decarboxylation mechanism in the enzyme. Funding was provided by the University of California Lawrence Livermore National Laboratory (LLNL) and the National Institutes of Health (NIH). Part of this work was performed under the auspices of the U.S. Department of Energy by LLNL under contract No. W-7405-Eng-48. Computer resources were provided by Livermore Computing.« less

Multicale modeling of the detonation of aluminized explosives using SPH-MD-QM method

NASA Astrophysics Data System (ADS)

Peng, Qing; Wang, Guangyu; Liu, Gui-Rong; de, Suvranu

Aluminized explosives have been applied in military industry since decades ago. Compared with ideal explosives, aluminized explosives feature both fast detonation and slow metal combustion chemistry, generating a complex multi-phase reactive flow. Here, we introduce a sequential multiscale model of SPH-MD-QM to simulate the detonation behavior of aluminized explosives. At the bottom level, first-principles quantum mechanics (QM) calculations are employed to obtain the training sets for fitting the ReaxFF potentials, which are used in turn in the reactive molecular dynamics (MD) simulations in the middle level to obtain the chemical reaction rates and equations of states. At the up lever, a smooth particle hydrodynamics (SPH) method incorporated ignition and growth model and afterburning model has been used for the simulation of the detonation and combustion of the aluminized explosive. Simulation is compared with experiment and good agreement is observed. The proposed multiscale method of SPH-MD-QM could be used to optimize the performance of aluminized explosives. The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant No. HDTRA1-13-1-0025 and the Office of Naval Research Grants ONR Award No. N00014-08-1-0462 and No. N00014-12-1-0527.

QM/MM Molecular Dynamics Studies of Metal Binding Proteins

PubMed Central

Vidossich, Pietro; Magistrato, Alessandra

2014-01-01

Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. They played a particularly important role in metal binding proteins, where the electronic effects of transition metals have to be explicitly taken into account for the correct representation of the underlying biochemical process. In this review, after a brief description of the basic concepts of the QM/MM method, we provide an overview of its capabilities using selected examples taken from our work. Specifically, we will focus on heme peroxidases, metallo-β-lactamases, α-synuclein and ligase ribozymes to show how this approach is capable of describing the catalytic and/or structural role played by transition (Fe, Zn or Cu) and main group (Mg) metals. Applications will reveal how metal ions influence the formation and reduction of high redox intermediates in catalytic cycles and enhance drug metabolism, amyloidogenic aggregate formation and nucleic acid synthesis. In turn, it will become manifest that the protein frame directs and modulates the properties and reactivity of the metal ions. PMID:25006697

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary ...

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

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) END ELEVATION AND SECTIONS - MacDill Air Force Base, Quartermaster Warehouse & Commissary, 7621 Hillsborough Loop Drive, Tampa, Hillsborough County, FL

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary ...

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

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) SECTIONS AND DETAILS - MacDill Air Force Base, Quartermaster Warehouse & Commissary, 7621 Hillsborough Loop Drive, Tampa, Hillsborough County, FL

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary ...

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

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) FRONT AND REAR ELEVATIONS - MacDill Air Force Base, Quartermaster Warehouse & Commissary, 7621 Hillsborough Loop Drive, Tampa, Hillsborough County, FL

Challenges of using quality improvement methods in nursing homes that "need improvement".

PubMed

Rantz, Marilyn J; Zwygart-Stauffacher, Mary; Flesner, Marcia; Hicks, Lanis; Mehr, David; Russell, Teresa; Minner, Donna

2012-10-01

Qualitatively describe the adoption of strategies and challenges experienced by intervention facilities participating in a study targeted to improve quality of care in nursing homes "in need of improvement". To describe how staff use federal quality indicator/quality measure (QI/QM) scores and reports, quality improvement methods and activities, and how staff supported and sustained the changes recommended by their quality improvement teams. A randomized, two-group, repeated-measures design was used to test a 2-year intervention for improving quality of care and resident outcomes in facilities in "need of improvement". Intervention group (n = 29) received an experimental multilevel intervention designed to help them: (1) use quality-improvement methods, (2) use team and group process for direct-care decision-making, (3) focus on accomplishing the basics of care, and (4) maintain more consistent nursing and administrative leadership committed to communication and active participation of staff in decision-making. A qualitative analysis revealed a subgroup of homes likely to continue quality improvement activities and readiness indicators of homes likely to improve: (1) a leadership team (nursing home administrator, director of nurses) interested in learning how to use their federal QI/QM reports as a foundation for improving resident care and outcomes; (2) one of the leaders to be a "change champion" and make sure that current QI/QM reports are consistently printed and shared monthly with each nursing unit; (3) leaders willing to involve all staff in the facility in educational activities to learn about the QI/QM process and the reports that show how their facility compares with others in the state and nation; (4) leaders willing to plan and continuously educate new staff about the MDS and federal QI/QM reports and how to do quality improvement activities; (5) leaders willing to continuously involve all staff in quality improvement committee and team activities so

Final report of the SIM.QM-S8 supplementary comparison, trace metals in drinking water

NASA Astrophysics Data System (ADS)

Yang, Lu; Nadeau, Kenny; Gedara Pihillagawa, Indu; Meija, Juris; Mester, Zoltan; Napoli, Romina; Pérez Zambra, Ramiro; Ferreira, Elizabeth; Alejandro Ahumada Forigua, Diego; Abella Gamba, Johanna Paola

2018-01-01

After completing a supplementary comparison SIM.QM-S7, the National Metrology Institute of Colombia (NMIC) requested to National Research Council of Canada (NRC) a subsequent bilateral comparison, because INMC considered that its results in SIM.QM-S7 unrepresentative of its standards. In this context, NRC agreed to coordinate this bilateral comparison with the aim of demonstrating the measurement capabilities of trace elements in fresh water. Participants included NMIC and LATU. No measurement method was prescribed by the coordinating laboratory. Therefore, NMIs used measurement methods of their choice. However, the majority of NMIs/DIs used ICP-MS. This SIM.QM-S8 Supplementary Comparison provides NMIs with the needed evidence for CMC claims for trace elements in fresh waters and similar matrices. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

Photocopy of drawing (original drawing of Q.M. Gas & Oil ...

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

Photocopy of drawing (original drawing of Q.M. Gas & Oil House in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) ELEVATIONS AND DETAILS - MacDill Air Force Base, Quartermaster Gas & Oil House, 8103 Hanger Loop Drive, Tampa, Hillsborough County, FL

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary ...

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

Photocopy of drawing (original drawing of Q.M. Warehouse & Commissary in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) FIRST FLOOR PLAN AND DOOR DETAILS - MacDill Air Force Base, Quartermaster Warehouse & Commissary, 7621 Hillsborough Loop Drive, Tampa, Hillsborough County, FL

Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme.

PubMed

Asada, Toshio; Ando, Kanta; Sakurai, Koji; Koseki, Shiro; Nagaoka, Masataka

2015-10-28

An efficient approach to evaluate free energy gradients (FEGs) within the quantum mechanical/molecular mechanical (QM/MM) framework has been proposed to clarify reaction processes on the free energy surface (FES) in molecular assemblies. The method is based on response kernel approximations denoted as the charge and the atom dipole response kernel (CDRK) model that include explicitly induced atom dipoles. The CDRK model was able to reproduce polarization effects for both electrostatic interactions between QM and MM regions and internal energies in the QM region obtained by conventional QM/MM methods. In contrast to charge response kernel (CRK) models, CDRK models could be applied to various kinds of molecules, even linear or planer molecules, without using imaginary interaction sites. Use of the CDRK model enabled us to obtain FEGs on QM atoms in significantly reduced computational time. It was also clearly demonstrated that the time development of QM forces of the solvated propylene carbonate radical cation (PC˙(+)) provided reliable results for 1 ns molecular dynamics (MD) simulation, which were quantitatively in good agreement with expensive QM/MM results. Using FEG and nudged elastic band (NEB) methods, we found two optimized reaction paths on the FES for decomposition reactions to generate CO2 molecules from PC˙(+), whose reaction is known as one of the degradation mechanisms in the lithium-ion battery. Two of these reactions proceed through an identical intermediate structure whose molecular dipole moment is larger than that of the reactant to be stabilized in the solvent, which has a high relative dielectric constant. Thus, in order to prevent decomposition reactions, PC˙(+) should be modified to have a smaller dipole moment along two reaction paths.

Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations.

PubMed

Ojeda-May, Pedro; Nam, Kwangho

2017-08-08

The strategy and implementation of scalable and efficient semiempirical (SE) QM/MM methods in CHARMM are described. The serial version of the code was first profiled to identify routines that required parallelization. Afterward, the code was parallelized and accelerated with three approaches. The first approach was the parallelization of the entire QM/MM routines, including the Fock matrix diagonalization routines, using the CHARMM message passage interface (MPI) machinery. In the second approach, two different self-consistent field (SCF) energy convergence accelerators were implemented using density and Fock matrices as targets for their extrapolations in the SCF procedure. In the third approach, the entire QM/MM and MM energy routines were accelerated by implementing the hybrid MPI/open multiprocessing (OpenMP) model in which both the task- and loop-level parallelization strategies were adopted to balance loads between different OpenMP threads. The present implementation was tested on two solvated enzyme systems (including <100 QM atoms) and an S N 2 symmetric reaction in water. The MPI version exceeded existing SE QM methods in CHARMM, which include the SCC-DFTB and SQUANTUM methods, by at least 4-fold. The use of SCF convergence accelerators further accelerated the code by ∼12-35% depending on the size of the QM region and the number of CPU cores used. Although the MPI version displayed good scalability, the performance was diminished for large numbers of MPI processes due to the overhead associated with MPI communications between nodes. This issue was partially overcome by the hybrid MPI/OpenMP approach which displayed a better scalability for a larger number of CPU cores (up to 64 CPUs in the tested systems).

Status Tracking and Reporting the Quality Matters Process at the University of North Georgia

ERIC Educational Resources Information Center

Lamson, Nina; Babb, David; Schmidt, Robert

2016-01-01

The University of North Georgia utilizes the internal Quality Matters (QM) process to review all their online courses. As our online course offerings have increased, the need to devise a system to track the QM process, ensure timely reviews, and begin recertification of previously reviewed courses was necessary. As a result, several reports have…

A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity

PubMed Central

Hayik, Seth A.; Dunbrack, Roland; Merz, Kenneth M.

2010-01-01

Computational methods for predicting protein-ligand binding free energy continue to be popular as a potential cost-cutting method in the drug discovery process. However, accurate predictions are often difficult to make as estimates must be made for certain electronic and entropic terms in conventional force field based scoring functions. Mixed quantum mechanics/molecular mechanics (QM/MM) methods allow electronic effects for a small region of the protein to be calculated, treating the remaining atoms as a fixed charge background for the active site. Such a semi-empirical QM/MM scoring function has been implemented in AMBER using DivCon and tested on a set of 23 metalloprotein-ligand complexes, where QM/MM methods provide a particular advantage in the modeling of the metal ion. The binding affinity of this set of proteins can be calculated with an R2 of 0.64 and a standard deviation of 1.88 kcal/mol without fitting and 0.71 and a standard deviation of 1.69 kcal/mol with fitted weighting of the individual scoring terms. In this study we explore using various methods to calculate terms in the binding free energy equation, including entropy estimates and minimization standards. From these studies we found that using the rotational bond estimate to ligand entropy results in a reasonable R2 of 0.63 without fitting. We also found that using the ESCF energy of the proteins without minimization resulted in an R2 of 0.57, when using the rotatable bond entropy estimate. PMID:21221417

Photocopy of drawing (original drawing of Q.M. Warehouse in possession ...

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

Photocopy of drawing (original drawing of Q.M. Warehouse in possession of MacDill Air Force Base, Civil Engineering, Tampa, Florida; 1940 architectural drawings by Construction Division, Office of the Quartermaster General) PLANS, ELEVATIONS, SECTIONS, AND ELECTRICAL DETAILS - MacDill Air Force Base, Quartermaster Warehouse, 7605 Hillsborough Loop Drive, Tampa, Hillsborough County, FL

Benchmarking the American Society of Breast Surgeon Member Performance for More Than a Million Quality Measure-Patient Encounters.

PubMed

Landercasper, Jeffrey; Fayanju, Oluwadamilola M; Bailey, Lisa; Berry, Tiffany S; Borgert, Andrew J; Buras, Robert; Chen, Steven L; Degnim, Amy C; Froman, Joshua; Gass, Jennifer; Greenberg, Caprice; Mautner, Starr Koslow; Krontiras, Helen; Ramirez, Luis D; Sowden, Michelle; Wexelman, Barbara; Wilke, Lee; Rao, Roshni

2018-02-01

Nine breast cancer quality measures (QM) were selected by the American Society of Breast Surgeons (ASBrS) for the Centers for Medicare and Medicaid Services (CMS) Quality Payment Programs (QPP) and other performance improvement programs. We report member performance. Surgeons entered QM data into an electronic registry. For each QM, aggregate "performance met" (PM) was reported (median, range and percentiles) and benchmarks (target goals) were calculated by CMS methodology, specifically, the Achievable Benchmark of Care™ (ABC) method. A total of 1,286,011 QM encounters were captured from 2011-2015. For 7 QM, first and last PM rates were as follows: (1) needle biopsy (95.8, 98.5%), (2) specimen imaging (97.9, 98.8%), (3) specimen orientation (98.5, 98.3%), (4) sentinel node use (95.1, 93.4%), (5) antibiotic selection (98.0, 99.4%), (6) antibiotic duration (99.0, 99.8%), and (7) no surgical site infection (98.8, 98.9%); all p values < 0.001 for trends. Variability and reasons for noncompliance by surgeon for each QM were identified. The CMS-calculated target goals (ABC™ benchmarks) for PM for 6 QM were 100%, suggesting that not meeting performance is a "never should occur" event. Surgeons self-reported a large number of specialty-specific patient-measure encounters into a registry for self-assessment and participation in QPP. Despite high levels of performance demonstrated initially in 2011 with minimal subsequent change, the ASBrS concluded "perfect" performance was not a realistic goal for QPP. Thus, after review of our normative performance data, the ASBrS recommended different benchmarks than CMS for each QM.

Is a Quality Course a Worthy Course? Designing for Value and Worth in Online Courses

ERIC Educational Resources Information Center

Youger, Robin E.; Ahern, Terence C.

2015-01-01

There are many strategies for estimating the effectiveness of instruction. Typically, most methods are based on the student evaluation. Recently a more standardized approach, Quality Matters (QM), has been developed that uses an objectives-based strategy. QM, however, does not account for the learning process, nor for the value and worth of the…

Managerial attitude to the implementation of quality management systems in Lithuanian support treatment and nursing hospitals

PubMed Central

Buciuniene, Ilona; Malciankina, Sonata; Lydeka, Zigmas; Kazlauskaite, Ruta

2006-01-01

perceived to be successfully running in one third of the Lithuanian support treatment and nursing hospitals. Its current implementation stage is dependent on the hospital size – the bigger the hospital the more success it meets in the QMS implementation. As to critical Quality Management (QM) issues, hospitals tend to encounter such major problems as lack of financial resources, information and training, as well as difficulties in procedure development. On the other hand, the key factors that assist to the success of the QMS implementation comprise managerial awareness of the QMS significance and the existence of employee training systems and audit groups in hospitals. PMID:16987416

Managerial attitude to the implementation of quality management systems in Lithuanian support treatment and nursing hospitals.

PubMed

Buciuniene, Ilona; Malciankina, Sonata; Lydeka, Zigmas; Kazlauskaite, Ruta

2006-09-20

third of the Lithuanian support treatment and nursing hospitals. Its current implementation stage is dependent on the hospital size - the bigger the hospital the more success it meets in the QMS implementation. As to critical Quality Management (QM) issues, hospitals tend to encounter such major problems as lack of financial resources, information and training, as well as difficulties in procedure development. On the other hand, the key factors that assist to the success of the QMS implementation comprise managerial awareness of the QMS significance and the existence of employee training systems and audit groups in hospitals.

Quality Management in Education.

ERIC Educational Resources Information Center

Tribus, Myron

When transferring the methods of quality management from industry to academia, there are important differences that must be considered. This paper describes the differences between traditional management and quality management, and shows how Deming's principles of Total Quality Management (TQM) can be applied to education. Some of these principles…

Report of the key comparison APMP.QM-K19. APMP comparison on pH measurement of borate buffer

NASA Astrophysics Data System (ADS)

Hioki, Akiharu; Asakai, Toshiaki; Maksimov, Igor; Suzuki, Toshihiro; Miura, Tsutomu; Obromsook, Krairerk; Tangpaisarnkul, Nongluck; Rodruangthum, Patumporn; Wong, Siu-Kay; Lam, Wai-Hing; Zakaria, Osman; Anuar Mohd. Amin, Khirul; Thanh, Ngo Huy; Máriássy, Michal; Vyskocil, Leos; Hankova, Zuzana; Fisicaro, Paola; Stoica, Daniela; Singh, Nahar; Soni, Daya; Ticona Canaza, Galia; Kutovoy, Viatcheslav; Barbieri Gonzaga, Fabiano; Dias, Júlio Cesar; Vospelova, Alena; Bakovets, Nickolay; Zhanasbayeva, Bibinur

2015-01-01

The APMP.QM-K19 was organised by TCQM of APMP to test the abilities of the national metrology institutes in the APMP region to measure a pH value of a borate buffer. This APMP comparison on pH measurement was proposed by the National Metrology Institute of Japan (NMIJ) and the National Institute of Metrology (Thailand) (NIMT) at the APMP-TCQM meeting held 26-27 November 2012. After approval by TCQM, the comparison has been conducted by NMIJ and NIMT. The comparison is a key comparison following CCQM-K19 and CCQM-K19.1. The comparison material was a borate buffer of pH around 9.2 and the measurement temperatures were 15 °C, 25 °C and 37 °C. This is the second APMP key comparison on pH measurement and the fourth APMP comparison on pH measurement following APMP.QM-P06 (two phosphate buffers) in 2004, APMP.QM-P09 (a phthalate buffer) in 2006 and APMP.QM-K9/APMP.QM-P16 (a phosphate buffer) in 2010-2011. The results can be used further by any participant to support its CMC claim at least for a borate buffer. That claim will concern the pH method employed by the participant during this comparison and will cover the used temperature(s) or the full temperature range between 15°C and 37 °C for the participant which measured pH values at the three temperatures. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

Efficient parallel implementations of QM/MM-REMD (quantum mechanical/molecular mechanics-replica-exchange MD) and umbrella sampling: isomerization of H2O2 in aqueous solution.

PubMed

Fedorov, Dmitri G; Sugita, Yuji; Choi, Cheol Ho

2013-07-03

An efficient parallel implementation of QM/MM-based replica-exchange molecular dynamics (REMD) as well as umbrella samplings techniques was proposed by adopting the generalized distributed data interface (GDDI). Parallelization speed-up of 40.5 on 48 cores was achieved, making our QM/MM-MD engine a robust tool for studying complex chemical dynamics in solution. They were comparatively used to study the torsional isomerization of hydrogen peroxide in aqueous solution. All results by QM/MM-REMD and QM/MM umbrella sampling techniques yielded nearly identical potentials of mean force (PMFs) regardless of the particular QM theories for solute, showing that the overall dynamics are mainly determined by solvation. Although the entropic penalty of solvent rearrangements exists in cisoid conformers, it was found that both strong intermolecular hydrogen bonding and dipole-dipole interactions preferentially stabilize them in solution, reducing the torsional free-energy barrier at 0° by about 3 kcal/mol as compared to that in gas phase.

Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies.

PubMed

Le, Quang Anh Tuan; Kim, Seonghoon; Chang, Rakwoo; Kim, Yong Hwan

2015-07-30

Serum paraoxonase 1 (PON1) is a versatile enzyme for the hydrolysis of various substrates (e.g., lactones, phosphotriesters) and for the formation of a promising chemical platform γ-valerolactone. Elucidation of the PON1-catalyzed lactonase reaction mechanism is very important for understanding the enzyme function and for engineering this enzyme for specific applications. Kinetic study and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to investigate the PON1-catalyzed lactonase reaction of γ-butyrolactone (GBL) and (R)-γ-valerolactone (GVL). The activation energies obtained from the QM/MM calculations were in good agreement with the experiments. Interestingly, the QM/MM energy barriers at MP2/3-21G(d,p) level for the lactonase of GVL and GBL were respectively 14.3-16.2 and 11.5-13.1 kcal/mol, consistent with the experimental values (15.57 and 14.73 kcal/mol derived from respective kcat values of 36.62 and 147.21 s(-1)). The QM/MM energy barriers at MP2/6-31G(d) and MP2/6-31G(d,p) levels were also in relatively good agreements with the experiments. Importantly, the difference in the QM/MM energy barriers at MP2 level with all investigated basis sets for the lactonase of GVL and GBL were in excellent agreement with the experiments (0.9-3.1 and 0.8 kcal/mol, respectively). A detailed mechanism for the PON1-catalyzed lactonase reaction was also proposed in this study.

Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation.

PubMed

Kritayakornupong, Chinapong; Plankensteiner, Kristof; Rode, Bernd M

2004-10-01

Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distribution functions, coordination numbers, and angular distributions. The QM/MM simulation gives coordination numbers of 6 and 15.4 for the first and second hydration shell, respectively. The first hydration shell is kinetically very inert but by no means rigid and variations of the first hydration shell geometry lead to distinct splitting in the vibrational spectra of Cr(H(2)O)(6) (3+). A mean residence time of 22 ps was obtained for water ligands residing in the second hydration shell, which is remarkably shorter than the experimentally estimated value. The hydration energy of -1108 +/- 7 kcal/mol, obtained from the QM/MM simulation, corresponds well to the experimental hydration enthalpy value. Copyright 2004 Wiley Periodicals, Inc.

Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.

PubMed

Krámos, Balázs; Menyhárd, Dóra K; Oláh, Julianna

2012-01-19

Nitric oxide reductase (P450(nor)) found in Fusarium oxysporum catalyzes the reduction of nitric oxide to N(2)O in a multistep process. The reducing agent, NADH, is bound in the distal pocket of the enzyme, and direct hydride transfer occurs from NADH to the nitric oxide bound heme enzyme, forming intermediate I. Here we studied the possibility of hydride transfer from NADH to both the nitrogen and oxygen of the heme-bound nitric oxide, using quantum chemical and combined quantum mechanics/molecular mechanics (QM/MM) calculations, on two different protein models, representing both possible stereochemistries, a syn- and an anti-NADH arrangement. All calculations clearly favor hydride transfer to the nitrogen of nitric oxide, and the QM-only barrier and kinetic isotope effects are good agreement with the experimental values of intermediate I formation. We obtained higher barriers in the QM/MM calculations for both pathways, but hydride transfer to the nitrogen of nitric oxide is still clearly favored. The barriers obtained for the syn, Pro-R conformation of NADH are lower and show significantly less variation than the barriers obtained in the case of anti conformation. The effect of basis set and wide range of functionals on the obtained results are also discussed.

High-level QM/MM calculations support the concerted mechanism for Michael addition and covalent complex formation in thymidylate synthase.

PubMed

Kaiyawet, Nopporn; Lonsdale, Richard; Rungrotmongkol, Thanyada; Mulholland, Adrian J; Hannongbua, Supot

2015-02-10

Thymidylate synthase (TS) is a promising cancer target, due to its crucial function in thymine synthesis. It performs the reductive methylation of 2'-deoxyuridine-5'-phosphate (dUMP) to thymidine-5'-phosphate (dTMP), using N-5,10-methylene-5,6,7,8-tetrahydrofolate (mTHF) as a cofactor. After the formation of the dUMP/mTHF/TS noncovalent complex, and subsequent conformational activation, this complex has been proposed to react via nucleophilic attack (Michael addition) by Cys146, followed by methylene-bridge formation to generate the ternary covalent intermediate. Herein, QM/MM (B3LYP-D/6-31+G(d)-CHARMM27) methods are used to model the formation of the ternary covalent intermediate. A two-dimensional potential energy surface reveals that the methylene-bridged intermediate is formed via a concerted mechanism, as indicated by a single transition state on the minimum energy pathway and the absence of a stable enolate intermediate. A range of different QM methods (B3LYP, MP2 and SCS-MP2, and different basis sets) are tested for the calculation of the activation energy barrier for the formation of the methylene-bridged intermediate. We test convergence of the QM/MM results with respect to size of the QM region. Inclusion of Arg166, which interacts with the nucleophilic thiolate, in the QM region is important for reliable results; the MM model apparently does not reproduce energies for distortion of the guanidinium side chain correctly. The spin component scaled-Møller-Plessett perturbation theory (SCS-MP2) approach was shown to be in best agreement (within 1.1 kcal/mol) while the results obtained with MP2 and B3LYP also yielded acceptable values (deviating by less than 3 kcal/mol) compared with the barrier derived from experiment. Our results indicate that using a dispersion-corrected DFT method, or a QM method with an accurate treatment of electron correlation, increases the agreement between the calculated and experimental activation energy barriers, compared with the

Meeting vaccination quality measures for hepatitis A and B virus in patients with chronic hepatitis C infection.

PubMed

Kramer, Jennifer R; Hachem, Christine Y; Kanwal, Fasiha; Mei, Minghua; El-Serag, Hashem B

2011-01-01

Coinfection with hepatitis A virus (HAV) or hepatitis B virus (HBV) in patients with chronic hepatitis C virus (HCV) is associated with increased morbidity and mortality. The Center for Medicare and Medicaid Services has identified HAV and HBV vaccination as a priority area for quality measurement in HCV. It is unclear to what extent patients with HCV meet these recommendations. We used national data from the Department of Veterans Affairs HCV Clinical Case Registry to evaluate the prevalence and predictors of meeting the quality measure (QM) of receiving vaccination or documented immunity to HAV and HBV in patients with chronic HCV. We identified 88,456 patients who had overall vaccination rates of 21.9% and 20.7% for HBV and HAV, respectively. The QM rates were 57.0% and 45.5% for HBV and HAV, respectively. Patients who were nonwhite or who had elevated alanine aminotransferase levels, cirrhosis, or human immunodeficiency virus were more likely to meet the HBV QM. Factors related to HCV care were also determinants of meeting the HBV QM. These factors included receiving a specialist consult, genotype testing, or HCV treatment. Patients who were older, had psychosis, and had a higher comorbidity score were less likely to meet the HBV QM. With a few exceptions, similar variables were related to meeting the HAV QM. The incidence of superinfection with acute HBV and HAV was low, but it was significantly lower in patients who received vaccination than in those who did not. Quality measure rates for HAV and HBV are suboptimal for patients with chronic HCV. In addition, several patient-related factors and receiving HCV-related care are associated with a higher likelihood of meeting QMs. Copyright © 2010 American Association for the Study of Liver Diseases.

Circle the Wagons & Bust out the Big Guns! Tame the "Wild West" of Distance Librarianship Using Quality Matters™ Benchmarks

ERIC Educational Resources Information Center

Pickens, Kathleen; Witte, Ginna

2015-01-01

The Quality Matters™ (QM) Program is utilized by over 700 colleges and universities to ensure that online course design meets standards imperative to student success in a Web-based classroom. Although a faculty-driven peer-review process, QM provides assessment from a student perspective, thereby identifying opportunities for improvement that may…

Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study.

PubMed

Futera, Zdeněk; Burda, Jaroslav V

2014-07-15

Biologically relevant interactions of piano-stool ruthenium(II) complexes with ds-DNA are studied in this article by hybrid quantum mechanics-molecular mechanics (QM/MM) computational technique. The whole reaction mechanism is divided into three phases: (i) hydration of the [Ru(II) (η(6) -benzene)(en)Cl](+) complex, (ii) monoadduct formation between the resulting aqua-Ru(II) complex and N7 position of one of the guanines in the ds-DNA oligomer, and (iii) formation of the intrastrand Ru(II) bridge (cross-link) between two adjacent guanines. Free energy profiles of all the reactions are explored by QM/MM MD umbrella sampling approach where the Ru(II) complex and two guanines represent a quantum core, which is described by density functional theory methods. The combined QM/MM scheme is realized by our own software, which was developed to couple several quantum chemical programs (in this study Gaussian 09) and Amber 11 package. Calculated free energy barriers of the both ruthenium hydration and Ru(II)-N7(G) DNA binding process are in good agreement with experimentally measured rate constants. Then, this method was used to study the possibility of cross-link formation. One feasible pathway leading to Ru(II) guanine-guanine cross-link with synchronous releasing of the benzene ligand is predicted. The cross-linking is an exergonic process with the energy barrier lower than for the monoadduct reaction of Ru(II) complex with ds-DNA. Copyright © 2014 Wiley Periodicals, Inc.

[Quality Manager 2.0 in hospitals: A practical guidance for executive managers, medical directors, senior consultants, nurse managers and practicing quality managers].

PubMed

Pilz, Stefan; Hülsmann, Sylvia; Michallik, Stefan; Rimbach-Schurig, Monika; Schollmeier, Margarita; Sommerhoff, Benedikt; Weßling, Adelheid

2013-01-01

Aiming at the development of perspectives and recommendations for modern quality management in health services the GQMG conducted a study on the role and self-conception of quality managers in hospitals. It seems obvious that the effectiveness of quality management clearly depends on the executive board's skilful installation of quality management, their support of quality managers and, particularly in larger-sized institutions on the coordination of staff units and cross-sectional functions.(As supplied by author). Copyright © 2013. Published by Elsevier GmbH.

The reliability-quality relationship for quality systems and quality risk management.

PubMed

Claycamp, H Gregg; Rahaman, Faiad; Urban, Jason M

2012-01-01

Engineering reliability typically refers to the probability that a system, or any of its components, will perform a required function for a stated period of time and under specified operating conditions. As such, reliability is inextricably linked with time-dependent quality concepts, such as maintaining a state of control and predicting the chances of losses from failures for quality risk management. Two popular current good manufacturing practice (cGMP) and quality risk management tools, failure mode and effects analysis (FMEA) and root cause analysis (RCA) are examples of engineering reliability evaluations that link reliability with quality and risk. Current concepts in pharmaceutical quality and quality management systems call for more predictive systems for maintaining quality; yet, the current pharmaceutical manufacturing literature and guidelines are curiously silent on engineering quality. This commentary discusses the meaning of engineering reliability while linking the concept to quality systems and quality risk management. The essay also discusses the difference between engineering reliability and statistical (assay) reliability. The assurance of quality in a pharmaceutical product is no longer measured only "after the fact" of manufacturing. Rather, concepts of quality systems and quality risk management call for designing quality assurance into all stages of the pharmaceutical product life cycle. Interestingly, most assays for quality are essentially static and inform product quality over the life cycle only by being repeated over time. Engineering process reliability is the fundamental concept that is meant to anticipate quality failures over the life cycle of the product. Reliability is a well-developed theory and practice for other types of manufactured products and manufacturing processes. Thus, it is well known to be an appropriate index of manufactured product quality. This essay discusses the meaning of reliability and its linkages with quality

Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.

PubMed

Kritayakornupong, Chinapong

2009-12-01

A hybrid ab initio QM/MM molecular dynamics simulation at the Hartree-Fock level has been performed to investigate structural and dynamical parameters of the V(3+) ion in dilute aqueous solution. A distorted octahedral structure with the average V(3+)-O distance of 1.99 A is evaluated from the QM/MM simulation, which is in good agreement with the X-ray data. Several structural parameters such as angular distribution functions, theta- and tilt-angle distributions have been determined to obtain the full description of the hydration structure of the hydrated V(3+). The Jahn-Teller distortions of the V(3+) ion are pronounced in the QM/MM simulation. The mean residence time of 14.5 ps is estimated for the ligand exchange processes in the second hydration shell. (c) 2009 Wiley Periodicals, Inc.

Total Quality Management in a Knowledge Management Perspective.

ERIC Educational Resources Information Center

Johannsen, Carl Gustav

2000-01-01

Presents theoretical considerations on both similarities and differences between information management and knowledge management and presents a conceptual model of basic knowledge management processes. Discusses total quality management and quality control in the context of information management. (Author/LRW)

Shear-wave elastography of the breast: value of a quality measure and comparison with strain elastography.

PubMed

Barr, Richard G; Zhang, Zheng

2015-04-01

To determine whether addition of quality measure (QM) of shear-wave (SW) velocity (Vs) estimation can increase SW elastography sensitivity for breast cancer. With written informed consent, this institutional review board-approved, HIPAA-compliant study included 143 women (mean age, 48.5 years ± 8.7) scheduled for breast biopsy. Mean lesion size was 16.4 mm ± 11.8; 95 (66%) lesions were benign; 48 (34%), malignant. If more than one lesion was present, lesion with highest Breast Imaging Reporting and Data System (BI-RADS) category was chosen. If there were more than one with highest BI-RADS category, a lesion was randomly selected. Conventional ultrasonography (US), strain elastography, and SW elastography were performed with QM. QM assesses SW quality to provide accurate Vs. Lesions were evaluated for Vs and QM (high or low). Lesions with Vs of less than 4.5 m/sec were classified benign; lesions with Vs of 4.5 m/sec or greater, malignant. Results were correlated with pathologic findings. Vs data with or without incorporating QM were used to determine SW elastography diagnostic performance. Binomial proportions and exact 95% confidence intervals (CIs) were calculated. In 95 benign lesions, 13 (14%) had no SW elastography signal; 77 (81%), Vs of less than 4.5 m/sec; and five (5%), Vs of 4.5 m/sec or greater. In 48 malignant lesions, eight (17%) had no SW elastography signal; 20 (42%), Vs of less than 4.5 m/sec; and 20 (42%), V of 4.5 m/sec or greater. QM was low in 17 of 20 (85%) malignant lesions with Vs of less than 4.5 m/sec. Without QM, using Vs of 4.5 m/sec or greater as test positive, SW elastography had lesion-level sensitivity of 50% (95% CI: 34%, 66%); specificity, 94% (95% CI: 86%, 98%); positive predictive value (PPV), 80% (95% CI: 59%, 93%); and negative predictive value (NPV), 79% (95% CI: 70%, 87%). Using QM where additional lesions with both low Vs and low QM were treated as test positive, SW elastography had lesion-level sensitivity of 93% (95% CI

Quality-Focused Management.

ERIC Educational Resources Information Center

Needham, Robbie Lee

1993-01-01

Presents the quality-focused management (QFM) system and explains the departure QFM makes from established community college management practices. Describes the system's self-directed teams engaged in a continuous improvement process driven by customer demand and long-term commitment to quality and cost control. (13 references.) (MAB)

Qualification Motor no. 8 (QM-8), volume 1

NASA Technical Reports Server (NTRS)

Garecht, D. M.

1989-01-01

All inspection and instrumentation data indicate that the QM-8 static test firing conducted 20 January 1989 was successful. Ambient temperature at T-0 was 28 F. With two flights successfully accomplished, this final test in the redesigned solid rocket motor (RSRM) program certified that the design meets motor performance requirements under extreme cold conditions. This test was a prerequisite to the third flight. The entire test article was cold conditioned at 20 to 25 F for approximately 31 days to assure a maximum propellant mean bulk temperature (PMBT) of 40 F, making it the lowest PMBT in the history of the program. This extreme condition also presented the opportunity to certify critical components at low temperatures. Certification of field joint and igniter heaters, adhesive bondline integrity, flex bearing performance, flight instrumentation performance, RSRM seal performance, and LSC and nozzle plug performance was accomplished. Prior to motor ignition, the field joints were maintained between 75 to 130 F, the igniter-to-case joint was maintained between 75 to 123 F, and the case-to-nozzle joint was maintained between 75 to 120 F. QM-8 was tested with induced side loads to simulate the strut loads experienced during ignition and maximum aerodynamic loading conditions. The ability of the safe and arm device to change position from safe-to-arm and arm-to-safe was certified. Ballistics performance was certified at the lower limits. Values were within specification requirements. Nozzle performance was nominal with typical erosion. The use of Fiberite carbon-cloth phenolic was certified. The water deluge system, CO2 quench, and other test equipment performed as planned during all required test operations.

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

PubMed

Boulanger, Eliot; Thiel, Walter

2012-11-13

Accurate quantum mechanical/molecular mechanical (QM/MM) treatments should account for MM polarization and properly include long-range electrostatic interactions. We report on a development that covers both these aspects. Our approach combines the classical Drude oscillator (DO) model for the electronic polarizability of the MM atoms with the generalized solvent boundary Potential (GSBP) and the solvated macromolecule boundary potential (SMBP). These boundary potentials (BP) are designed to capture the long-range effects of the outer region of a large system on its interior. They employ a finite difference approximation to the Poisson-Boltzmann equation for computing electrostatic interactions and take into account outer-region bulk solvent through a polarizable dielectric continuum (PDC). This approach thus leads to fully polarizable three-layer QM/MM-DO/BP methods. As the mutual responses of each of the subsystems have to be taken into account, we propose efficient schemes to converge the polarization of each layer simultaneously. For molecular dynamics (MD) simulations using GSBP, this is achieved by considering the MM polarizable model as a dynamical degree of freedom, and hence contributions from the boundary potential can be evaluated for a frozen state of polarization at every time step. For geometry optimizations using SMBP, we propose a dual self-consistent field approach for relaxing the Drude oscillators to their ideal positions and converging the QM wave function with the proper boundary potential. The chosen coupling schemes are evaluated with a test system consisting of a glycine molecule in a water ball. Both boundary potentials are capable of properly reproducing the gradients at the inner-region atoms and the Drude oscillators. We show that the effect of the Drude oscillators must be included in all terms of the boundary potentials to obtain accurate results and that the use of a high dielectric constant for the PDC does not lead to a polarization

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

PubMed

Dohn, A O; Jónsson, E Ö; Levi, G; Mortensen, J J; Lopez-Acevedo, O; Thygesen, K S; Jacobsen, K W; Ulstrup, J; Henriksen, N E; Møller, K B; Jónsson, H

2017-12-12

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H 2 O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt 2 (P 2 O 5 H 2 ) 4 ] 4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex.

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

PubMed

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

Pre-discovery detections and progenitor candidate for SPIRITS17qm in NGC 1365

NASA Astrophysics Data System (ADS)

Jencson, J. E.; Bond, H. E.; Adams, S. M.; Kasliwal, M. M.

2018-04-01

We report the detection of a pre-discovery outburst of SPIRITS17qm, discovered as part of the ongoing Spitzer InfraRed Intensive Transients Survey (SPIRITS) using the 3.6 and 4.5 micron imaging channels ([3.6] and [4.5]) of the Infrared Array Camera (IRAC) on the Spitzer Space Telescope (ATel #11575).

Total Quality Management: Getting Started

DTIC Science & Technology

1990-08-01

Quality Management (TQM) program using Organizational Development (OD) intervention techniques to gain acceptance of the program. It emphasizes human behavior and the need for collaborative management and consensus in organizational change. Lessons learned stress the importance of choosing a skilled TQM facilitator, training process action teams, and fostering open communication and teamwork to minimize resistance to change. Keywords: Management planning and control, Quality control, Quality , Management , Organization change, Organization development,

Total quality management in American industry.

PubMed

Widtfeldt, A K; Widtfeldt, J R

1992-07-01

The definition of total quality management is conformance to customer requirements and specifications, fitness for use, buyer satisfaction, and value at an affordable price. The three individuals who have developed the total quality management concepts in the United States are W.E. Deming, J.M. Juran, and Philip Crosby. The universal principles of total quality management are (a) a customer focus, (b) management commitment, (c) training, (d) process capability and control, and (e) measurement through quality improvement tools. Results from the National Demonstration Project on Quality Improvement in Health Care showed the principles of total quality management could be applied to healthcare.

Quality Management and Information Brokerage.

ERIC Educational Resources Information Center

van Halm, Johan

1995-01-01

To compete effectively, information brokers need to adopt management and marketing tools; Total Quality Management can upgrade an organization's performance by using customer feedback of its services. SERVQUAL identifies gaps in service by assessing quality expectations versus quality experiences. (AEF)

Total Quality Management Implementation Plan for Military Personnel Management

DTIC Science & Technology

1989-09-01

2050.. )ATE 3. REPORT TYPE AND DATES CO VERED 4. TITLE AND SUBTITLE 5,rrmir18 . FUNDING NUMBERS Total Quality Management Implementation Plan for...SUBJECT TERMS 15. NUMBER OF PAGES TQM (Total Quality Management ), Military Personnel Management, Continuous Process Improvement 16. PRICE CODE 17. SECURITY...UNCLASSIFIED UNCLASSIFIED UL NSN 7540-01-280-5500 Standard Form 298 (Rev. 2-89) Prescribed by ANSI Std Z39-16 296-102 TOTAL QUALITY MANAGEMENT I

Quality Matters[TM] Accessibility Survey: Institutional Practices and Policies for Online Courses

ERIC Educational Resources Information Center

Frey, Barbara A.; King, Denise K.

2011-01-01

Quality Matters (QM) is a professional organization that offers a faculty-centered, peer review process to certify the quality of online and blended courses. The purpose of this white paper is to share the results of a Quality Matters accessibility benchmarking study administered to 84 subscriber institutions. The primary goal of the survey was to…

Total Quality Management (TQM) Bibliography

DTIC Science & Technology

1990-04-01

GTE FIE COPY DTIC c" ECTE 8JUL 25 1990u TOTAL QUALITY MANAGEMENT (TQM) BIBLIOGRAPHY APRIL-1990 Jointly supported by __’__________-_________ Jointly...Arsenal, AL 35898-5241 1I. TITLE (Include Security Classification) TOTAL QUALITY MANAGEMENT (TQM) BIBL IRAPHY APRIL-1990 12. PERSONAL AUTHOR(S) Knott...implementation of the concept of total quality management (TQM). The selected coverage includes books, periodical articles, conference papers and reports. Coded

[Quality management in intensive care medicine].

PubMed

Martin, J; Braun, J-P

2014-02-01

Treatment of critical ill patients in the intensive care unit is tantamount to well-designed risk or quality management. Several tools of quality management and quality assurance have been developed in intensive care medicine. In addition to external quality assurance by benchmarking with regard to the intensive care medicine, peer review procedures have been established for external quality assurance in recent years. In the process of peer review of an intensive care unit (ICU), external physicians and nurses visit the ICU, evaluate on-site proceedings, and discuss with the managing team of the ICU possibilities for optimization. Furthermore, internal quality management in the ICU is possible based on the 10 quality indicators of the German Interdisciplinary Society for Intensive Care Medicine (DIVI, "Deutschen Interdisziplinären Vereinigung für Intensiv- und Notfallmedizin"). Thereby every ICU has numerous possibilities to improve their quality management system.

[Quality management in intensive care medicine].

PubMed

Martin, J; Braun, J-P

2013-09-01

Treatment of critical ill patients in the intensive care unit is tantamount to well-designed risk or quality management. Several tools of quality management and quality assurance have been developed in intensive care medicine. In addition to extern quality assurance by benchmarking with regard to the intensive care medicine, peer review procedures have been established for external quality assurance in recent years. In the process of peer review of an intensive care unit (ICU), external physicians and nurses visit the ICU, evaluate on-site proceedings, and discuss with the managing team of the ICU possibilities for optimization. Furthermore, internal quality management in the ICU is possible based on the 10 quality indicators of the German Interdisciplinary Society for Intensive Care Medicine (DIVI, "Deutschen Interdisziplinären Vereinigung für Intensiv- und Notfallmedizin"). Thereby every ICU has numerous possibilities to improve their quality management system.

Genome sequencing and transcriptome analysis of Trichoderma reesei QM9978 strain reveals a distal chromosome translocation to be responsible for loss of vib1 expression and loss of cellulase induction.

PubMed

Ivanova, Christa; Ramoni, Jonas; Aouam, Thiziri; Frischmann, Alexa; Seiboth, Bernhard; Baker, Scott E; Le Crom, Stéphane; Lemoine, Sophie; Margeot, Antoine; Bidard, Frédérique

2017-01-01

The hydrolysis of biomass to simple sugars used for the production of biofuels in biorefineries requires the action of cellulolytic enzyme mixtures. During the last 50 years, the ascomycete Trichoderma reesei , the main source of industrial cellulase and hemicellulase cocktails, has been subjected to several rounds of classical mutagenesis with the aim to obtain higher production levels. During these random genetic events, strains unable to produce cellulases were generated. Here, whole genome sequencing and transcriptomic analyses of the cellulase-negative strain QM9978 were used for the identification of mutations underlying this cellulase-negative phenotype. Sequence comparison of the cellulase-negative strain QM9978 to the reference strain QM6a identified a total of 43 mutations, of which 33 were located either close to or in coding regions. From those, we identified 23 single-nucleotide variants, nine InDels, and one translocation. The translocation occurred between chromosomes V and VII, is located upstream of the putative transcription factor vib1 , and abolishes its expression in QM9978 as detected during the transcriptomic analyses. Ectopic expression of vib1 under the control of its native promoter as well as overexpression of vib1 under the control of a strong constitutive promoter restored cellulase expression in QM9978, thus confirming that the translocation event is the reason for the cellulase-negative phenotype. Gene deletion of vib1 in the moderate producer strain QM9414 and in the high producer strain Rut-C30 reduced cellulase expression in both cases. Overexpression of vib1 in QM9414 and Rut-C30 had no effect on cellulase production, most likely because vib1 is already expressed at an optimal level under normal conditions. We were able to establish a link between a chromosomal translocation in QM9978 and the cellulase-negative phenotype of the strain. We identified the transcription factor vib1 as a key regulator of cellulases in T. reesei whose

[Quality management is associated with high quality services in health care].

PubMed

Nielsen, Tenna Hassert; Riis, Allan; Mainz, Jan; Jensen, Anne-Louise Degn

2013-12-09

In these years, quality management has been the focus in order to meet high quality services for the patients in Danish health care. This article provides information on quality management and quality improvement and it evaluates its effectiveness in achieving better organizational structures, processes and results in Danish health-care organizations. Our findings generally support that quality management is associated with high quality services in health care.

Nurse managers' conceptions of quality management as promoted by peer supervision.

PubMed

Hyrkäs, Kristiina; Koivula, Meeri; Lehti, Kristiina; Paunonen-Ilmonen, Marita

2003-01-01

The aim of the study was to describe nurse managers' conceptions of quality management in their work as promoted by peer supervision. Quality management is one of the topical issues in a nurse manager's demanding and changing work. As first-line managers, they have a key role in quality management which is seen to create the system and environment for high quality services and quality improvement. Despite the official recommendations and definitions of quality management, several published reports have shown that there is no single solution for quality management. Peer supervision or the support provided by it to nursing managers have rarely been a subject of study. This study was carried out at Tampere University Hospital between 1996 and 1998. The peer supervision intervention was organized once a month, 2 hours at a time and in closed supervisor-led groups of nine nurse managers. Data were collected by themed interviews. Fifteen nurse managers participated in the study. The data were analysed using the phenomenographic method. Two main categories were formed of nurse managers' conceptions. The first described supportive and reflective characteristics of peer supervision. This main category was described by horizontal, hierarchical categories of support from peer group and reflection. The second main category described nurse managers' conceptions of individual development of leadership during peer supervision. This main category was also described by three horizontal categories: personal growth, finding psychological resources and internalization of leadership. The finding of this study show that peer supervision benefited nurse managers in quality management through reflection and support. The reflective and supportive characteristics of peer supervision promoted the nurse managers' individual development, but also that of leadership. It can be concluded that peer supervision promotes quality management in nurse managers' work.

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

NASA Astrophysics Data System (ADS)

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-03-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model.

Omics Analyses of Trichoderma reesei CBS999.97 and QM6a Indicate the Relevance of Female Fertility to Carbohydrate-Active Enzyme and Transporter Levels.

PubMed

Tisch, Doris; Pomraning, Kyle R; Collett, James R; Freitag, Michael; Baker, Scott E; Chen, Chia-Ling; Hsu, Paul Wei-Che; Chuang, Yu Chien; Schuster, Andre; Dattenböck, Christoph; Stappler, Eva; Sulyok, Michael; Böhmdorfer, Stefan; Oberlerchner, Josua; Wang, Ting-Fang; Schmoll, Monika

2017-11-15

The filamentous fungus Trichoderma reesei is found predominantly in the tropics but also in more temperate regions, such as Europe, and is widely known as a producer of large amounts of plant cell wall-degrading enzymes. We sequenced the genome of the sexually competent isolate CBS999.97, which is phenotypically different from the female sterile strain QM6a but can cross sexually with QM6a. Transcriptome data for growth on cellulose showed that entire carbohydrate-active enzyme (CAZyme) families are consistently differentially regulated between these strains. We evaluated backcrossed strains of both mating types, which acquired female fertility from CBS999.97 but maintained a mostly QM6a genetic background, and we could thereby distinguish between the effects of strain background and female fertility or mating type. We found clear regulatory differences associated with female fertility and female sterility, including regulation of CAZyme and transporter genes. Analysis of carbon source utilization, transcriptomes, and secondary metabolites in these strains revealed that only a few changes in gene regulation are consistently correlated with different mating types. Different strain backgrounds (QM6a versus CBS999.97) resulted in the most significant alterations in the transcriptomes and in carbon source utilization, with decreased growth of CBS999.97 on several amino acids (for example proline or alanine), which further correlated with the downregulation of genes involved in the respective pathways. In combination, our findings support a role of fertility-associated processes in physiology and gene regulation and are of high relevance for the use of sexual crossing in combining the characteristics of two compatible strains or quantitative trait locus (QTL) analysis. IMPORTANCE Trichoderma reesei is a filamentous fungus with a high potential for secretion of plant cell wall-degrading enzymes. We sequenced the genome of the fully fertile field isolate CBS999.97 and

Region 7 Quality Management Plan

EPA Pesticide Factsheets

To document adherence to EPA Order 5360.1 A2, EPA requires each organizational unitto develop a quality management plan per the specifications in EPA Requirements for QualityManagement Plans, EPA QA R-2.

Defense Depot Tracy Total Quality Management Plan

DTIC Science & Technology

1989-07-01

PAGES TQM (Total Quality Management ), Depot Operations, Continuous Process Improvement 16. PRICE CODE 17. SECURITY CLASSIFICATION 18. SECURITY...make up our pcrceptions of Total Quality Management . Our goal is to improve those proven management processes that have brought us success while being...MANIAGEMENT F. QUALITY AUDITS OF PRODUCTS AND OPERATIONS ASSETS MANAGEMENT 00 i .......... / ~899 29 03 1 EFENSE DEPOT TACY TOTAL QUALITY MANAGEMENT PLAN

Total quality management in blood transfusion.

PubMed

Smit-Sibinga, C T

2000-01-01

Quality management is an ongoing development resulting in consistency products and services and ever increasing customer satisfaction. The ultimum is Total Quality Management. Quality systems and quality management in transfusion medicine have gained considerable attention since the outbreak of the AIDS epidemic. Where product orientation has long been applied through quality control, Good Manufacturing Practice (GMP) principles were introduced, shifting the developments in the direction of process orientation. Globally, and particularly in the more industrialised world people and system orientation has come along with the introduction of the ISO9001 concept. Harmonisation and a degree of uniformity are needed to implement a universally applicable Quality System and related Quality Management. Where the American Association of Blood Banks (AABB) is the professional organisation with the most extensive experience in quality systems in blood transfusion, the European Union and the Council of Europe now are in the process to design a quality system and management applicable to a larger variety of countries, based on a hybrid of current GMP and ISO9001 principles. The International Federation of Red Cross and Red Crescent Societies has developed a more universally to implement Quality Manual, with a pilot project in Honduras. It is recommendable to harmonise the various designs and bring the approaches under one common denominator.

Assessing the quality of cost management

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

Fayne, V.; McAllister, A.; Weiner, S.B.

1995-12-31

Managing environmental programs can be effective only when good cost and cost-related management practices are developed and implemented. The Department of Energy`s Office of Environmental Management (EM), recognizing this key role of cost management, initiated several cost and cost-related management activities including the Cost Quality Management (CQM) Program. The CQM Program includes an assessment activity, Cost Quality Management Assessments (CQMAs), and a technical assistance effort to improve program/project cost effectiveness. CQMAs provide a tool for establishing a baseline of cost-management practices and for measuring improvement in those practices. The result of the CQMA program is an organization that has anmore » increasing cost-consciousness, improved cost-management skills and abilities, and a commitment to respond to the public`s concerns for both a safe environment and prudent budget outlays. The CQMA program is part of the foundation of quality management practices in DOE. The CQMA process has contributed to better cost and cost-related management practices by providing measurements and feedback; defining the components of a quality cost-management system; and helping sites develop/improve specific cost-management techniques and methods.« less

Air Quality Management Process Cycle

EPA Pesticide Factsheets

Air quality management are activities a regulatory authority undertakes to protect human health and the environment from the harmful effects of air pollution. The process of managing air quality can be illustrated as a cycle of inter-related elements.

The Impact of Quality Matters Professional Development on Teaching across Delivery Formats

ERIC Educational Resources Information Center

Kearns, Lorna R.; Mancilla, Rae

2017-01-01

This study explored the impact of professional development workshops for online course design on faculty's pedagogical practices in online, face-to-face (f2f), and blended instructional modes. It specifically focused on trainings offered by the Quality Matters (QM) organization on a rubric for assessing quality in online course development. A…

[Quality assurance and total quality management in residential home care].

PubMed

Nübling, R; Schrempp, C; Kress, G; Löschmann, C; Neubart, R; Kuhlmey, A

2004-02-01

Quality, quality assurance, and quality management have been important topics in residential care homes for several years. However, only as a result of reform processes in the German legislation (long-term care insurance, care quality assurance) is a systematic discussion taking place. Furthermore, initiatives and holistic model projects, which deal with the assessment and improvement of service quality, were developed in the field of care for the elderly. The present article gives a critical overview of essential developments. Different comprehensive approaches such as the implementation of quality management systems, nationwide expert-based initiatives, and developments towards professionalizing care are discussed. Empirically based approaches, especially those emphasizing the assessment of outcome quality, are focused on in this work. Overall, the authors conclude that in the past few years comprehensive efforts have been made to improve the quality of care. However, the current situation still requires much work to establish a nationwide launch and implementation of evidence-based quality assurance and quality management.

Total Quality Management Implementation Plan.

DTIC Science & Technology

1989-06-01

Quality Management Implementation Plan 6. AUTHOR(S) 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) 8. PERFORMING ORGANIZATION Defense General...E 14. SUBJECT TERMS 15. NUMBER OF PAGES TOM (Total Quality Management ), Continuous Process Improvement,_________ Depot Operations, Supply Support 16

Total quality management in orthodontic practice.

PubMed

Atta, A E

1999-12-01

Quality is the buzz word for the new Millennium. Patients demand it, and we must serve it. Yet one must identify it. Quality is not imaging or public relations; it is a business process. This short article presents quality as a balance of three critical notions: core clinical competence, perceived values that our patients seek and want, and the cost of quality. Customer satisfaction is a variable that must be identified for each practice. In my practice, patients perceive quality as communication and time, be it treatment or waiting time. Time is a value and cost that must be managed effectively. Total quality management is a business function; it involves diagnosis, design, implementation, and measurement of the process, the people, and the service. Kazien is a function that reduces value services, eliminates waste, and manages time and cost in the process. Total quality management is a total commitment for continuous improvement.

Total Quality Management, DLA Finance Center

DTIC Science & Technology

1989-07-01

ton. DC 20503. DATE 3. REPORT TYPE AND DATES COVERED SJuly 1989 4. TITLE AND SUBTIT’LE 5. FUNDING NUMBERS Total Quality Management , DLA Finance Center 6...1989 ~ D 14. SUBJECT TERMS 15. NUMBER OF PAGES TQM (Total Quality Management ), Continuous Process Improvement. ., I Management 16. PRICE CODE 17...CONCEPTS TQM BASICS Total Quality Management (TQM) is a concept which is based on the work of a variety of people in a variety of fields. It includes

Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.

PubMed

Tvaroška, Igor

2015-02-11

Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

The quality assurance-risk management interface.

PubMed

Little, N

1992-08-01

Involvement with both risk management and quality assurance programs has led many authors to the conclusion that the fundamental differences between these activities are, in fact, very small. "At the point of overlap, it is almost impossible to distinguish the purposes and methods of both functions from one another." "Good risk management includes real improvement in patient care through organized quality assurance activities." The interface between a proactive risk management program and a quality assurance program is dynamic and can serve the legitimate interests of both. There is little to be gained by thinking of them as separate entities and much to be gained by sharing the lessons of both. If one thinks of risk management in terms of "risk" to quality patient care, and that "assuring quality" is the most productive type of risk management, then there is no practical reason to separate one from the other.

PREFACE: EmQM13: Emergent Quantum Mechanics 2013

NASA Astrophysics Data System (ADS)

2014-04-01

These proceedings comprise the invited lectures of the second international symposium on Emergent Quantum Mechanics (EmQM13), which was held at the premises of the Austrian Academy of Sciences in Vienna, Austria, 3-6 October 2013. The symposium was held at the ''Theatersaal'' of the Academy of Sciences, and was devoted to the open exploration of emergent quantum mechanics, a possible ''deeper level theory'' that interconnects three fields of knowledge: emergence, the quantum, and information. Could there appear a revised image of physical reality from recognizing new links between emergence, the quantum, and information? Could a novel synthesis pave the way towards a 21st century, ''superclassical'' physics? The symposium provided a forum for discussing (i) important obstacles which need to be overcome as well as (ii) promising developments and research opportunities on the way towards emergent quantum mechanics. Contributions were invited that presented current advances in both standard as well as unconventional approaches to quantum mechanics. The EmQM13 symposium was co-organized by Gerhard Grössing (Austrian Institute for Nonlinear Studies (AINS), Vienna), and by Jan Walleczek (Fetzer Franklin Fund, USA, and Phenoscience Laboratories, Berlin). After a very successful first conference on the same topic in 2011, the new partnership between AINS and the Fetzer Franklin Fund in producing the EmQM13 symposium was able to further expand interest in the promise of emergent quantum mechanics. The symposium consisted of two parts, an opening evening addressing the general public, and the scientific program of the conference proper. The opening evening took place at the Great Ceremonial Hall (Grosser Festsaal) of the Austrian Academy of Sciences, and it presented talks and a panel discussion on ''The Future of Quantum Mechanics'' with three distinguished speakers: Stephen Adler (Princeton), Gerard 't Hooft (Utrecht) and Masanao Ozawa (Nagoya). The articles contained in

40 CFR 130.6 - Water quality management plans.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 21 2010-07-01 2010-07-01 false Water quality management plans. 130.6... QUALITY PLANNING AND MANAGEMENT § 130.6 Water quality management plans. (a) Water quality management (WQM... and certified and approved updates to those plans. Continuing water quality planning shall be based...

Total Quality Management Implementation Strategy: Directorate of Quality Assurance

DTIC Science & Technology

1989-05-01

Total Quality Control Harrington, H. James The Improvement Process Imai, Masaaki Kaizen Ishikawa , Kaoru What is Total Quality Control Ishikawa ... Kaoru Statistical Quality Control Juran, J. M. Managerial Breakthrough Juran, J. M. Quality Control Handbook Mizuno, Ed Managing for Quality Improvements

Probability concepts in quality risk management.

PubMed

Claycamp, H Gregg

2012-01-01

Essentially any concept of risk is built on fundamental concepts of chance, likelihood, or probability. Although risk is generally a probability of loss of something of value, given that a risk-generating event will occur or has occurred, it is ironic that the quality risk management literature and guidelines on quality risk management tools are relatively silent on the meaning and uses of "probability." The probability concept is typically applied by risk managers as a combination of frequency-based calculation and a "degree of belief" meaning of probability. Probability as a concept that is crucial for understanding and managing risk is discussed through examples from the most general, scenario-defining and ranking tools that use probability implicitly to more specific probabilistic tools in risk management. A rich history of probability in risk management applied to other fields suggests that high-quality risk management decisions benefit from the implementation of more thoughtful probability concepts in both risk modeling and risk management. Essentially any concept of risk is built on fundamental concepts of chance, likelihood, or probability. Although "risk" generally describes a probability of loss of something of value, given that a risk-generating event will occur or has occurred, it is ironic that the quality risk management literature and guidelines on quality risk management methodologies and respective tools focus on managing severity but are relatively silent on the in-depth meaning and uses of "probability." Pharmaceutical manufacturers are expanding their use of quality risk management to identify and manage risks to the patient that might occur in phases of the pharmaceutical life cycle from drug development to manufacture, marketing to product discontinuation. A probability concept is typically applied by risk managers as a combination of data-based measures of probability and a subjective "degree of belief" meaning of probability. Probability as

Final report on AFRIMETS.QM-K27: Determination of ethanol in aqueous matrix

NASA Astrophysics Data System (ADS)

Archer, Marcellé; Fernandes-Whaley, Maria; Visser, Ria; de Vos, Jayne; Prins, Sara; Rosso, Adriana; Ruiz de Arechavaleta, Mariana; Tahoun, Ibrahim; Kakoulides, Elias; Luvonga, Caleb; Muriira, Geoffrey; Naujalis, Evaldas; Zakaria, Osman Bin; Buzoianu, Mirella; Bebic, Jelena; Achour Mounir, Ben; Thanh, Ngo Huy

2013-01-01

From within AFRIMETS, the Regional Metrology Organization (RMO) for Africa, the RMO Key Comparison AFRIMETS.QM-K27 was coordinated by the National Metrology Institute of South Africa (NMISA) in 2011. Ten Metrology Institutes participated, comprising three AFRIMETS, two APMP, four EURAMET and one SIM participant. Participants were required to determine the forensic level concentration of two aqueous ethanol solutions that were gravimetrically prepared by the NMISA. Concentrations were expected to lie in the range of 0.1 mg/g to 5.0 mg/g. The accurate determination of ethanol content in aqueous medium is critical for regulatory forensic and trade purposes. The CCQM Organic Analysis Working Group has carried out several key comparisons (CCQM-K27 series) on the determination of ethanol in wine and aqueous matrices. Developing NMIs now had the opportunity to link to the earlier CCQM-K27 studies through the AFRIMETS.QM-K27 study. Gas chromatography coupled to flame ionisation or mass spectrometric detection was applied by eight of the participants, while three participants (including NMISA) applied titrimetry for the ethanol assay. The assigned reference value of the aqueous ethanol solutions was used to link AFRIMETS.QM-K27 to the CCQM-K27 key comparison reference value. The assigned reference values for AFRIMETS.QM-K27 Level 1 and Level 2 were (0.3249 ± 0.0021) mg/g (k = 2) and (4.6649 ± 0.0152) mg/g (k = 2), respectively. The reference values were determined using the purity-corrected gravimetric preparation values, while the standard uncertainty incorporated the gravimetric preparation and titrimetric homogeneity uncertainties. From previous CCQM-K27 studies, the expected spread (%CV) of higher order measurements of ethanol in aqueous medium is about 0.85% relative. In this study the CV for Level 1 is about 12% (10% with two outliers removed) and for Level 2 about 4%. Three of the ten laboratories submitted results within 1.5% of the gravimetric reference value for

40 CFR 130.6 - Water quality management plans.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 22 2011-07-01 2011-07-01 false Water quality management plans. 130.6... QUALITY PLANNING AND MANAGEMENT § 130.6 Water quality management plans. (a) Water quality management (WQM... when they are needed to address water quality problems. (1) Total maximum daily loads. TMDLs in...

Quality management in Irish health care.

PubMed

Ennis, K; Harrington, D

1999-01-01

This paper reports on the findings from a quantitative research study of quality management in the Irish health-care sector. The study findings suggest that quality management is what hospitals require to become more cost-effective and efficient. The research also shows that the culture of health-care institutions must change to one where employees experience pride in their work and where all are involved and committed to continuous quality improvement. It is recommended that a shift is required from the traditional management structures to a more participative approach. Furthermore, all managers whether from a clinical or an administration background must understand one another's role in the organisation. Finally, for quality to succeed in the health-care sector, strong committed leadership is required to overcome tensions in quality implementation.

Total Quality Management (TQM). Implementers Workshop

DTIC Science & Technology

1990-05-15

SHEE’T :s t’ii ,rrl DEPARTMENT OF DEFENSE May 15, 1990 Lfl CN I TOTAL QUALITY MANAGEMENT (TQM) Implementers Workshop © Copyright 1990 Booz.Allen...must be continually performed in order to achieve successful TQM implementation. 1-5 = TOTAL QUALITY MANAGEMENT Implementers Workshop Course Content...information, please refer to the student manual, Total Quality Management (TOM) Awareness Seminar, that was provided for the Awareness Course. You may

[Quality management in cardiovascular echography].

PubMed

Gullace, Giuseppe

2002-12-01

The quality management of an organization can be defined as the ability to identify, plan and implement programs of measure, analysis, verification and control that allow to monitor management, resources, activities, processes and output/outcome of the same organization, including the satisfaction of the customers. Whatever the model used, it is demonstrated that the management-quality system, either for professional quality or for organization, turns out to be effective even in the health organizations within and to any level of organizational-structural complexity. The present paper concerns the experience of the Italian Society of Cardiovascular Echography (SIEC) on quality certification, both as a scientific society compared to other health organizations and to cardiovascular echo laboratories, and the definition of minimum requirements for the accreditation of the same laboratories. The model most frequently used for quality management is represented by the ISO 9000: Vision 2000, that is a management model with specific reference to the organization and the customer satisfaction. The model applied to the health structure needs a rapid change in mentality that addresses the operators to define, share and achieve objectives to be brought on by means of an active collaboration, group activity and deep sense of belonging necessary to the attainment of expected objectives. When the model is applied by a scientific society, it is necessary to take into account the different structural and functional organization, the constitution and the operators differing on the point of view of origin, experiences, mentality, and roles. The ISO 9000: Vision 2000 model can be applied also to the cardiovascular echo laboratory which may be compared to a simple organization; for its corrected functioning, SIEC has defined minimal requirements for the accreditation, realization and modalities to carry out and manage quality. The quality system represents a new way of operating of an

Managers and the new definition of quality.

PubMed

Chilgren, Allison A

2008-01-01

The manager, particularly the mid-level manager, has a vital role in the success of any healthcare organization, especially in the realm of patient perception of quality. To patients, "quality" means how well a service was delivered, not how technically superior the actual service or clinical component turned out. This definition of quality can also be referred to as patient satisfaction. Managers, with help of an integrative team, can develop quality processes geared toward patient expectations by doing a number of things, including the following: clearly identify outcomes, and empower employees to achieve those goals; form an integrated quality development team to establish quality metrics; build in cultural competence into quality processes; and align the organization's mission to the overall quality program. With a successful quality program, managers can expect a considerable return on investment, satisfied patients and staff, and improved clinical outcomes.

40 CFR 130.6 - Water quality management plans.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 23 2012-07-01 2012-07-01 false Water quality management plans. 130.6 Section 130.6 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) WATER PROGRAMS WATER QUALITY PLANNING AND MANAGEMENT § 130.6 Water quality management plans. (a) Water quality management (WQM...

40 CFR 130.6 - Water quality management plans.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 23 2013-07-01 2013-07-01 false Water quality management plans. 130.6 Section 130.6 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) WATER PROGRAMS WATER QUALITY PLANNING AND MANAGEMENT § 130.6 Water quality management plans. (a) Water quality management (WQM...

40 CFR 130.6 - Water quality management plans.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 22 2014-07-01 2013-07-01 true Water quality management plans. 130.6 Section 130.6 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) WATER PROGRAMS WATER QUALITY PLANNING AND MANAGEMENT § 130.6 Water quality management plans. (a) Water quality management (WQM...

Internal versus External Quality Management

ERIC Educational Resources Information Center

Hofman, Roelande H.; Dijkstra, Nynke J.; Hofman, W. H. Adriaan

2008-01-01

This article presents the findings of research into quality management in Dutch elementary schools using theories of school accountability and school improvement as fundamentals. The study is based on data gathered from almost 1000 school leaders. It attempts to determine whether different types of quality management exist in primary schools.…

Total Quality Management: A Recipe for Success

DTIC Science & Technology

1990-04-02

Total Quality Management (TQM) is a high level Department of Defense (DOD) initiative that is being touted as the primary management tool to force...to create a DOD wide organizational climate that will stimulate and perpetuate individual productivity enhancing contributions. Keywords: Quality control; Quality management ; TQM.

Total Quality Management: Institutional Research Applications.

ERIC Educational Resources Information Center

Heverly, Mary Ann

Total Quality Management (TQM), a technique traditionally reserved for the manufacturing sector, has recently spread to service companies, government agencies, and educational institutions. TQM places responsibility for quality problems with management rather than on the workers. A principal concept of TQM is the management of Process Variation,…

[From quality management to dynamic management through quality: Deployment within a radiotherapy group].

PubMed

Guerrier, B; Halm, É; Craman, M; Dujols, J-P; Norkowski, J-L; Meynard, K

2017-10-01

In 2015, the quality group of the radiotherapy clinic Groupement de Radiothérapie et d'Oncologie des Pyrénées (GROP, Pau, France) decided to review the deployment of its quality approach in order to optimize it continuously. For this, two improvements were proposed: an involvement of process drivers and a material and financial investment in document management software. The implementation of these organizational and managerial provisions enabled us to better cover the requirements of the ISO 9001 standard, the international reference in quality management. Copyright © 2017 Société française de radiothérapie oncologique (SFRO). Published by Elsevier SAS. All rights reserved.

Drinking water quality management: a holistic approach.

PubMed

Rizak, S; Cunliffe, D; Sinclair, M; Vulcano, R; Howard, J; Hrudey, S; Callan, P

2003-01-01

A growing list of water contaminants has led to some water suppliers relying primarily on compliance monitoring as a mechanism for managing drinking water quality. While such monitoring is a necessary part of drinking water quality management, experiences with waterborne disease threats and outbreaks have shown that compliance monitoring for numerical limits is not, in itself, sufficient to guarantee the safety and quality of drinking water supplies. To address these issues, the Australian National Health and Medical Research Council (NHMRC) has developed a Framework for Management of Drinking Water Quality (the Framework) for incorporation in the Australian Drinking Water Guidelines, the primary reference on drinking water quality in Australia. The Framework was developed specifically for drinking water supplies and provides a comprehensive and preventive risk management approach from catchment to consumer. It includes holistic guidance on a range of issues considered good practice for system management. The Framework addresses four key areas: Commitment to Drinking Water Quality Management, System Analysis and System Management, Supporting Requirements, and Review. The Framework represents a significantly enhanced approach to the management and regulation of drinking water quality and offers a flexible and proactive means of optimising drinking water quality and protecting public health. Rather than the primary reliance on compliance monitoring, the Framework emphasises prevention, the importance of risk assessment, maintaining the integrity of water supply systems and application of multiple barriers to assure protection of public health. Development of the Framework was undertaken in collaboration with the water industry, regulators and other stakeholder, and will promote a common and unified approach to drinking water quality management throughout Australia. The Framework has attracted international interest.

Total Quality Management Simplified.

ERIC Educational Resources Information Center

Arias, Pam

1995-01-01

Maintains that Total Quality Management (TQM) is one method that helps to monitor and improve the quality of child care. Lists four steps for a child-care center to design and implement its own TQM program. Suggests that quality assurance in child-care settings is an ongoing process, and that TQM programs help in providing consistent, high-quality…

Quality management, a directive approach to patient safety.

PubMed

Ayuso-Murillo, Diego; de Andrés-Gimeno, Begoña; Noriega-Matanza, Concha; López-Suárez, Rafael Jesús; Herrera-Peco, Ivan

Nowadays the implementation of effective quality management systems and external evaluation in healthcare is a necessity to ensure not only transparency in activities related to health but also access to health and patient safety. The key to correctly implementing a quality management system is support from the managers of health facilities, since it is managers who design and communicate to health professionals the strategies of action involved in quality management systems. This article focuses on nursing managers' approach to quality management through the implementation of cycles of continuous improvement, participation of improvement groups, monitoring systems and external evaluation quality models (EFQM, ISO). The implementation of a quality management system will enable preventable adverse effects to be minimized or eliminated, and promote patient safety and safe practice by health professionals. Copyright © 2017 Elsevier España, S.L.U. All rights reserved.

Final report of the SIM.QM-S7 supplementary comparison, trace metals in drinking water

NASA Astrophysics Data System (ADS)

Yang, Lu; Nadeau, Kenny; Gedara Pihillagawa, Indu; Meija, Juris; Grinberg, Patricia; Mester, Zoltan; Valle Moya, Edith; Solís González, Faviola Alejandra; del Rocio Arvizu Torres, María; Yañez Muñoz, Oscar; Velina Lara-Manzano, Judith; Mazzitello, Gisela; Prina, Pedro; Acosta, Osvaldo; Napoli, Romina; Pérez Zambra, Ramiro; Ferreira, Elizabeth; Dobrovolskiy, Vladimir; Aprelev, Aleksei; Stakheev, Aleksei; Frolov, Dmitriy; Gusev, Leonid; Ivanova, Veronika; Näykki, Teemu; Sara-Aho, Timo; Venegas Padilla, Jimmy; Acuña Cubillo, Carlos; Bremmer, Dwyte; Freemantle, Ruel; Taebunpakul, Sutthinun; Tangpaisarnkul, Nongluck; Rodruangthum, Patumporn; Kaewkhomdee, Nattikarn; Thiengmanee, Usana; Tangjit, Tararat; Buzoianu, Mirella; Alejandro Ahumada Forigua, Diego; Abella Gamba, Johanna Paola; Alfredo Chavarro Medina, Luis; Sobina, Egor; Tabatchikova, Tatyana; Alexopoulos, Charalambos; Kakoulides, Elias; Delgado, Mabel; Flores, Liliana; Knox, Saira; Siewlal, Kester; Maharaj, Avinash

2018-01-01

SIM.QM-S7 was performed to assess the analytical capabilities of National Metrology Institutes (NMIs) and Designated Institutes (DIs) of SIM members (or other regions) for the accurate determination of trace metals in drinking water. The study was proposed by the coordinating laboratories National Research Council Canada (NRC) and Centro Nacional de Metrologia (CENAM) as an activity of Inorganic Analysis Working Group (IAWG) of Consultative Committee for Amount of Substance - Metrology in Chemistry and Biology (CCQM). Participants included 16 NMIs/DIs from 15 countries. No measurement method was prescribed by the coordinating laboratories. Therefore, NMIs used measurement methods of their choice. However, the majority of NMIs/DIs used ICP-MS. This SIM.QM-S7 Supplementary Comparison provides NMIs/DIs with the needed evidence for CMC claims for trace elements in fresh waters and similar matrices. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

Total Quality Management in Education. Second Edition.

ERIC Educational Resources Information Center

Sallis, Edward

Quality is at the top of most agendas, and improving quality is probably the most important task facing any institution. In addition, quality is difficult to define or measure. This book, the second edition of "Total Quality Management in Education," introduces the key concepts of Total Quality Management (TQM) and demonstrates how they…

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

PubMed

Plotnikov, Nikolay V; Prasad, B Ram; Chakrabarty, Suman; Chu, Zhen T; Warshel, Arieh

2013-10-24

Understanding the nature of the free-energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here, the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free-energy calculations, where obtaining converging results is very demanding and computationally expensive. This work describes such calculations, focusing on the free-energy surface for the hydrolysis of phosphate monoesters, paying special attention to the comparison between the one water (1W) and two water (2W) paths for the proton-transfer (PT) step. This issue has been explored before by energy minimization with implicit solvent models and by nonsystematic QM/MM energy minimization, as well as by nonsystematic free-energy mapping. However, no study has provided the needed reliable 2D (3D) surfaces that are necessary for reaching concrete conclusions. Here we report a systematic evaluation of the 2D (3D) free-energy maps for several relevant systems, comparing the results of QM(ai)/MM and QM(ai)/implicit solvent surfaces, and provide an advanced description of the relevant energetics. It is found that the 1W path for the hydrolysis of the methyl diphosphate (MDP) trianion is 6-9 kcal/mol higher than that the 2W path. This difference becomes slightly larger in the presence of the Mg(2+) ion because this ion reduces the pKa of the conjugated acid form of the phosphate oxygen that accepts the proton. Interestingly, the BLYP approach (which has been used extensively in some studies) gives a much smaller difference between the 1W and 2W activation barriers. At any rate, it is worth pointing out that the 2W transition state for the PT is not much higher that the common plateau that serves as the starting point of both the 1W and 2W PT paths. Thus, the calculated catalytic effects of proteins based on the 2W PT mechanistic model are not expected to be different from the catalytic effects predicted using the 1W PT mechanistic

Strategic Issues in Quality Management: 1. Theoretical Considerations.

ERIC Educational Resources Information Center

Johannsen, Carl Gustav

1996-01-01

Examines the relationship between strategic management and quality management concepts in a library and information services setting. Conceptual frameworks are presented and a new strategic quality management framework, inspired by the Japanese policy deployment approach, is developed that also discusses total quality management. (Author/LRW)

Total Quality Management Implementation Plan: Defense Depot, Ogden

DTIC Science & Technology

1989-07-01

NUMBERS Total Quality Management Implementation Plan Defense Depot Ogden 6. AUTHOR(S) 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) 8. PERFORMING...PAGES TQM (Total Quality Management ), Continuous Process Improvement, Depot Operations, Process Action Teams 16. PRICE CODE 17. SECURITY...034 A Message From The Commander On Total Quality Management i fully support the DLA aoproacii to Total Quality Management . As stated by General

Managed care and total quality management: a necessary integration.

PubMed

Phoon, J; Corder, K; Barter, M

1996-01-01

The process of quality improvement/total quality management (QI/TQM) plays a key role in the delivery of health care in a managed care system. The concepts and ideas surrounding QI/TQM and managed care are interrelated, and the success of health care delivery depends on the integration and coexistence of these two philosophies. In looking more closely at these concepts, it becomes clear that the principles of QI/TQM must underlie strategic decisions involved in the implementation of a managed care system. Nurses play a key role in the success of this integration as nurse case managers, nurse practitioners, and nurse administrators. They have a direct impact on the many variables and goals of both QI/TQM and managed care.

Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

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

Suzuoka, Daiki; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

2014-04-07

We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distributionmore » functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.« less

Total Quality Management (TQM) as the Procedure for Management of Integrated Academics.

ERIC Educational Resources Information Center

Anderson, Lowell D.

Total Quality Management (TQM) is a way of doing business that involves every employee, both labor and management, in an effort to improve quality and productivity. The quality management concept consists of common principles: (1) customer focus; (2) process focus; (3) failure prevention; (4) mobilization of work force; (5) decision making based…

Transforming an EPA QA/R-2 quality management plan into an ISO 9002 quality management system.

PubMed

Kell, R A; Hedin, C M; Kassakhian, G H; Reynolds, E S

2001-01-01

The Environmental Protection Agency's (EPA) Office of Emergency and Remedial Response (OERR) requires environmental data of known quality to support Superfund hazardous waste site projects. The Quality Assurance Technical Support (QATS) Program is operated by Shaw Environmental and Infrastructure, Inc. to provide EPA's Analytical Operations Center (AOC) with performance evaluation samples, reference materials, on-site laboratory auditing capabilities, data audits (including electronic media data audits), methods development, and other support services. The new QATS contract awarded in November 2000 required that the QATS Program become ISO 9000 certified. In a first for an EPA contractor, the QATS staff and management successfully transformed EPA's QA/R-2 type Quality Management Plan into a Quality Management System (QMS) that complies with the requirements of the internationally recognized ISO 9002 standard and achieved certification in the United States, Canada, and throughout Europe. The presentation describes how quality system elements of ISO 9002 were implemented on an already existing quality system. The psychological and organizational challenges of the culture change in QATS' day-to-day operations will be discussed for the benefit of other ISO 9000 aspirants.

[QUIPS: quality improvement in postoperative pain management].

PubMed

Meissner, Winfried

2011-01-01

Despite the availability of high-quality guidelines and advanced pain management techniques acute postoperative pain management is still far from being satisfactory. The QUIPS (Quality Improvement in Postoperative Pain Management) project aims to improve treatment quality by means of standardised data acquisition, analysis of quality and process indicators, and feedback and benchmarking. During a pilot phase funded by the German Ministry of Health (BMG), a total of 12,389 data sets were collected from six participating hospitals. Outcome improved in four of the six hospitals. Process indicators, such as routine pain documentation, were only poorly correlated with outcomes. To date, more than 130 German hospitals use QUIPS as a routine quality management tool. An EC-funded parallel project disseminates the concept internationally. QUIPS demonstrates that patient-reported outcomes in postoperative pain management can be benchmarked in routine clinical practice. Quality improvement initiatives should use outcome instead of structural and process parameters. The concept is transferable to other fields of medicine. Copyright © 2011. Published by Elsevier GmbH.

Total Quality Management. A Selected Bibliography

DTIC Science & Technology

1994-03-01

THE FEDERAL GOVERNMENT, by Frank L . Lewis and others. Washington: May 1991. 34pp. (TS156 157 1991) Periodical Articles Aggarwal, Sumer. "A Quick Guide...to Total Quality Management." BUSINESS HORIZONS, Vol. 36, May-June 1993, pp. 66-68. Axline, Larry L . "TQM: A Look in the Mirror." MANAGEMENT REVIEW...Schuler, Randall S., and Harris, Drew L . MANAGING QUALITY: THE PRIMER FOR MIDDLE MANAGERS. Reading, MA: Addison-Wesley, 1992. 202pp. (HD62.15 S38

Total quality management and nursing: a shared vision.

PubMed

Morey, W

1996-09-01

The application of the Total Quality Management (TQM) philosophy within the health care sector would enhance the development of nursing power, leadership and knowledge. TQM challenges conventional management techniques as it requires a participative management style in order to be effective. There are many potential benefits for nurses, when quality assurance monitoring within a hierarchical management structure, is replaced with a focus on continuous quality improvement by every member of staff. These benefits are described within the context of both organisational and personal commitment to Total Quality Management.

DLA-X Total Quality Management (TQM) Implementation Plan

DTIC Science & Technology

1989-07-01

PAGES TOM (Total Quality Management ), Continuous Process Improvement.( .) 4L-- Administration 16. PRICE CODE 17. SECURITY CLASSIFICATION 18. SECURITY...NSN 7540-01-280-5500 Standard Form 298 (Rev. 2-89) Pr.-cr,bed by ANSI Std ,,fl.f 296-102 DLA-X TOTAL QUALITY MANAGEMENT (TQM) IMPLEMENTATION PLAN o...application of proven Total Quality Management techniques. Quality Policy: Responsibility for quality is delegated to every employee ;11 DLA-X. Every

Proton storage site in bacteriorhodopsin: new insights from QM/MM simulations of microscopic pKa and infrared spectra

PubMed Central

Goyal, Puja; Ghosh, Nilanjan; Phatak, Prasad; Clemens, Maike; Gaus, Michael; Elstner, Marcus; Cui, Qiang

2011-01-01

Identifying the group that acts as the proton storage/loading site is a challenging but important problem for understanding the mechanism of proton pumping in biomolecular proton pumps, such as bacteriorhodopsin (bR) and cytochrome c oxidase. Recent experimental studies of bR propelled the idea that the proton storage/release group (PRG) in bR is not an amino acid but a water cluster embedded in the protein. We argue that this idea is at odds with our knowledge of protein electrostatics, since invoking the water cluster as PRG would require the protein to raise the pKa of a hydronium by almost 11 pKa units, which is difficult considering known cases of pKa shifts in proteins. Our recent QM/MM simulations suggested an alternative “intermolecular proton bond” model in which the stored proton is shared between two conserved Glu residues (194 and 204). Here we show that this model leads to microscopic pKa values consistent with available experimental data and the functional requirement of a PRG. Extensive QM/MM simulations also show that, independent of a number of technical issues, such as the influence of QM region size, starting x-ray structure and nuclear quantum effects, the “intermolecular proton bond” model is qualitatively consistent with available spectroscopic data. Potential of mean force calculations show explicitly that the stored proton strongly prefers the pair of Glu residues over the water cluster. The results and analyses help highlight the importance of considering protein electrostatics and provide arguments for why the “intermolecular proton bond” model is likely applicable to PRG in biomolecular proton pumps in general. PMID:21761868

Do competition and managed care improve quality?

PubMed

Sari, Nazmi

2002-10-01

In recent years, the US health care industry has experienced a rapid growth of managed care, formation of networks, and an integration of hospitals. This paper provides new insights about the quality consequences of this dynamic in US hospital markets. I empirically investigate the impact of managed care and hospital competition on quality using in-hospital complications as quality measures. I use random and fixed effects, and instrumental variable fixed effect models using hospital panel data from up to 16 states in the 1992-1997 period. The paper has two important findings: First, higher managed care penetration increases the quality, when inappropriate utilization, wound infections and adverse/iatrogenic complications are used as quality indicators. For other complication categories, coefficient estimates are statistically insignificant. These findings do not support the straightforward view that increases in managed care penetration are associated with decreases in quality. Second, both higher hospital market share and market concentration are associated with lower quality of care. Hospital mergers have undesirable quality consequences. Appropriate antitrust policies towards mergers should consider not only price and cost but also quality impacts. Copyright 2002 John Wiley & Sons, Ltd.

Improving Operational Readiness through Total Quality Management

DTIC Science & Technology

1991-06-21

DTIC AD-A236 611 EL CT F NAVAL WAR COLL GE C Newport, R. I. IMPROVING OPERATIONAL READINESS THROUGH TOTAL QUALITY MANAGEMENT by Herb Westphal Defense...IMPROVING OPERATIONAL READINESS THROUGH TOTAL QUALITY MANAGEMENT (TQM) A Case Study: The Defense Mapping Agency Combat Support Center (DMACSC) initiated a...of the Defense Mapping Agency Combat Support Center’s (DMACSC) Total Quality Management (TQM) improvement methodology. This allows the reader to

Genome sequencing of the Trichoderma reesei QM9136 mutant identifies a truncation of the transcriptional regulator XYR1 as the cause for its cellulase-negative phenotype

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

Lichius, Alexander; Bidard, Frédérique; Buchholz, Franziska

2015-04-20

Trichoderma reesei is the main industrial source of cellulases and hemicellulases required for the hydrolysis of biomass to simple sugars, which can then be used in the production of biofuels and biorefineries. The highly productive strains in use today were generated by classical mutagenesis. As byproducts of this procedure, mutants were generated that turned out to be unable to produce cellulases. In order to identify the mutations responsible for this inability, we sequenced the genome of one of these strains, QM9136, and compared it to that of its progenitor T. reesei QM6a.

An Introduction to Quality Management: Selected Readings.

DTIC Science & Technology

total quality management (TQM). Through the kind permission of a number of publishers, we have been able to reproduce here some key articles about...TQM. It is not the intent of this technical note to provide a comprehensive study of quality management , but rather to aid in planning for an...implementation of the Deming approach to TQM. Although the Navy aviation community chose the Deming approach to quality management , as reflected in the selected

Quality Management for Schools.

ERIC Educational Resources Information Center

Mulligan, Dorothy

1992-01-01

W. Edwards Deming introduced management principles that helped Japan become a world economic power. Virginia is attempting to adapt these techniques to education with a grant that provides training and support for school personnel in several school districts. Describes a quality management program at Christa McAuliffe Elementary School that has…

Validation of a Quality Management Metric

DTIC Science & Technology

2000-09-01

quality management metric (QMM) was used to measure the performance of ten software managers on Department of Defense (DoD) software development programs. Informal verification and validation of the metric compared the QMM score to an overall program success score for the entire program and yielded positive correlation. The results of applying the QMM can be used to characterize the quality of software management and can serve as a template to improve software management performance. Future work includes further refining the QMM, applying the QMM scores to provide feedback

Total Quality Management in Higher Education.

ERIC Educational Resources Information Center

Sherr, Lawrence A.; Lozier, G. Gredgory

1991-01-01

Total Quality Management, based on theories of W. Edward Deming and others, is a style of management using continuous process improvement characterized by mission and customer focus, a systematic approach to operations, vigorous development of human resources, long-term thinking, and a commitment to ensuring quality. The values espoused by this…

Total Quality Management: A Selected Bibliography

DTIC Science & Technology

1992-03-01

Total Quality Management (TQM) in the Department of Defense is a strategy for continuously improving performance at every level, and in all areas of...reflects selected books, documents, periodical articles, and videos on the subject of Total Quality Management (TQM) in the collection of the U.S. Army War College Library.

Managing Change from a Quality Perspective.

ERIC Educational Resources Information Center

Snyder, Karolyn J.

This paper presents findings of a study that examined the change process in 28 schools, with a focus on how principals went about transforming traditional school-work cultures into quality systems. The principals had participated in Managing Productive Schools (MPS), a comprehensive systems-approach program based on quality management concepts.…

2015/2016 Quality Risk Management Benchmarking Survey.

PubMed

Waldron, Kelly; Ramnarine, Emma; Hartman, Jeffrey

2017-01-01

This paper investigates the concept of quality risk management (QRM) maturity as it applies to the pharmaceutical and biopharmaceutical industries, using the results and analysis from a QRM benchmarking survey conducted in 2015 and 2016. QRM maturity can be defined as the effectiveness and efficiency of a quality risk management program, moving beyond "check-the-box" compliance with guidelines such as ICH Q9 Quality Risk Management , to explore the value QRM brings to business and quality operations. While significant progress has been made towards full adoption of QRM principles and practices across industry, the full benefits of QRM have not yet been fully realized. The results of the QRM Benchmarking Survey indicate that the pharmaceutical and biopharmaceutical industries are approximately halfway along the journey towards full QRM maturity. LAY ABSTRACT: The management of risks associated with medicinal product quality and patient safety are an important focus for the pharmaceutical and biopharmaceutical industries. These risks are identified, analyzed, and controlled through a defined process called quality risk management (QRM), which seeks to protect the patient from potential quality-related risks. This paper summarizes the outcomes of a comprehensive survey of industry practitioners performed in 2015 and 2016 that aimed to benchmark the level of maturity with regard to the application of QRM. The survey results and subsequent analysis revealed that the pharmaceutical and biopharmaceutical industries have made significant progress in the management of quality risks over the last ten years, and they are roughly halfway towards reaching full maturity of QRM. © PDA, Inc. 2017.

Public health laboratory quality management in a developing country.

PubMed

Wangkahat, Khwanjai; Nookhai, Somboon; Pobkeeree, Vallerut

2012-01-01

The article aims to give an overview of the system of public health laboratory quality management in Thailand and to produce a strengths, weaknesses, opportunities and threats (SWOT) analysis that is relevant to public health laboratories in the country. The systems for managing laboratory quality that are currently employed were described in the first component. The second component was a SWOT analysis, which used the opinions of laboratory professionals to identify any areas that could be improved to meet quality management systems. Various quality management systems were identified and the number of laboratories that met both international and national quality management requirements was different. The SWOT analysis found the opportunities and strengths factors offered the best chance to improve laboratory quality management in the country. The results are based on observations and brainstorming with medical laboratory professionals who can assist laboratories in accomplishing quality management. The factors derived from the analysis can help improve laboratory quality management in the country. This paper provides viewpoints and evidence-based approaches for the development of best possible practice of services in public health laboratories.

DESC (Defense Electronics Supply Center) Total Quality Management Plan

DTIC Science & Technology

1989-04-01

Paoerwort Reduction Proodt(0704.01 ge. Washington. DC 20S03 4. TITLE AND SUBTITLE Api598 . FUNDING NUMBERS DESC Total Quality Management Master Plan...OF PAGES TQM (Total Quality Management ), Continuous Process Improvement,_________ cTainingManagement 16. PRICE CODE 17. SECURITY CLASSIFICATION 18... QUALITY MANAGEMENT As you read the DESC Total Quality Management Plan, I ask each of you to make a commitment to continuously strive for improvement

Total Quality Management Implementation Plan: DLA-N

DTIC Science & Technology

1989-07-01

e Wastimto , n. Othe 20 Seato3 4. TITLE AND SUBTITLE S. FUNDING NUMBERS DLA-N Total Quality Management 6. AUTHOR(S) 7. PERFORMING ORGANIZATION NAME(S...PAGES TQM (Total Quality Management ), Continuous Process Improvement.(; , Defense National Stockpile 16. PRICE CODEI17. SECURITY CLASSIFICATION 18...IUNCLASSIFIED UL NSN 7540-01-280-5500 Standard Form 298 (Rev. 2-89) pr"!Cbed ty ANSI Std Z39’B6 296-102 DLA - N TOTAL QUALITY MANAGEMENT IMPLEMENTATION PLAN I

Integrating modal-based NDE techniques and bridge management systems using quality management

NASA Astrophysics Data System (ADS)

Sikorsky, Charles S.

1997-05-01

The intent of bridge management systems is to help engineers and managers determine when and where to spend bridge funds such that commerce and the motoring public needs are satisfied. A major shortcoming which states are experiencing is the NBIS data available is insufficient to perform certain functions required by new bridge management systems, such as modeling bridge deterioration and predicting costs. This paper will investigate how modal based nondestructive damage evaluation techniques can be integrated into bridge management using quality management principles. First, quality from the manufacturing perspective will be summarized. Next, the implementation of quality management in design and construction will be reinterpreted for bridge management. Based on this, a theory of approach will be formulated to improve the productivity of a highway transportation system.

EDUCATING MANAGERS ABOUT QUALITY THROUGH CUSTOMER-SUPPLIER UNDERSTANDING

EPA Science Inventory

The successful implementation of a Quality System depends largely on the commitment to Quality by managers and their participation in the quality management process. oday, an accepted definition of quality is largely based on the concept of customer and supplier partnerships in a...

77 FR 73320 - Approval of Air Quality Implementation Plans; California; South Coast Air Quality Management...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-10

... Quality Implementation Plans; California; South Coast Air Quality Management District; Prevention of... Implementation Plan (SIP) revision for the South Coast Air Quality Management District (SCAQMD or District... in a August 15, 2012 letter from the South Coast Air Quality Management District regarding specific...

40 CFR 35.2102 - Water quality management planning.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Water quality management planning. 35... Administrator shall first determine that the project is: (a) Included in any water quality management plan being implemented for the area under section 208 of the Act or will be included in any water quality management plan...

Verification of a quality management theory: using a delphi study.

PubMed

Mosadeghrad, Ali Mohammad

2013-11-01

A model of quality management called Strategic Collaborative Quality Management (SCQM) model was developed based on the quality management literature review, the findings of a survey on quality management assessment in healthcare organisations, semi-structured interviews with healthcare stakeholders, and a Delphi study on healthcare quality management experts. The purpose of this study was to verify the SCQM model. The proposed model was further developed using feedback from thirty quality management experts using a Delphi method. Further, a guidebook for its implementation was prepared including a road map and performance measurement. The research led to the development of a context-specific model of quality management for healthcare organisations and a series of guidelines for its implementation. A proper model of quality management should be developed and implemented properly in healthcare organisations to achieve business excellence.

[Essential guidelines for Quality Management System].

PubMed

Daunizeau, A

2013-06-01

The guidelines describe the essential parts of the quality management system to fulfil the requirements of the standard EN ISO 15 189. It includes mainly the organisation, the definition of responsibilities, training of personnel, the document control, the quality control, identification and control of nonconformities, corrective actions, preventive actions and evaluation, as audits and the management review.

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.

PubMed

Lu, Haiting; Huang, Xiaoqin; AbdulHameed, Mohamed Diwan M; Zhan, Chang-Guo

2014-04-01

Molecular dynamics (MD) simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to explore the dynamic behaviors of cytochrome P450 2A6 (CYP2A6) binding with nicotine analogs (that are typical inhibitors) and to calculate their binding free energies in combination with Poisson-Boltzmann surface area (PBSA) calculations. The combined MD simulations and QM/MM-PBSA calculations reveal that the most important structural parameters affecting the CYP2A6-inhibitor binding affinity are two crucial internuclear distances, that is, the distance between the heme iron atom of CYP2A6 and the coordinating atom of the inhibitor, and the hydrogen-bonding distance between the N297 side chain of CYP2A6 and the pyridine nitrogen of the inhibitor. The combined MD simulations and QM/MM-PBSA calculations have led to dynamic CYP2A6-inhibitor binding structures that are consistent with the observed dynamic behaviors and structural features of CYP2A6-inhibitor binding, and led to the binding free energies that are in good agreement with the experimentally-derived binding free energies. The agreement between the calculated binding free energies and the experimentally-derived binding free energies suggests that the combined MD and QM/MM-PBSA approach may be used as a valuable tool to accurately predict the CYP2A6-inhibitor binding affinities in future computational design of new, potent and selective CYP2A6 inhibitors. Copyright © 2014 Elsevier Ltd. All rights reserved.

Drinking-water quality management: the Australian framework.

PubMed

Sinclair, Martha; Rizak, Samantha

The most effective means of assuring drinking-water quality and the protection of public health is through adoption of a preventive management approach that encompasses all steps in water production from catchment to consumer. However, the reliance of current regulatory structures on compliance monitoring of treated water tends to promote a reactive management style where corrective actions are initiated after monitoring reveals that prescribed levels have been exceeded, and generally after consumers have received the noncomplying water. Unfortunately, the important limitations of treated water monitoring are often not appreciated, and there is a widespread tendency to assume that intensification of compliance monitoring or lowering of compliance limits is an effective strategy to improving the protection of public health. To address these issues and emphasize the role of preventive system management, the Australian National Health and Medical Research Council in collaboration with the Co-operative Research Centre for Water Quality and Treatment has developed a comprehensive quality management approach for drinking water. This Framework for Management of Drinking Water Quality will assist water suppliers in providing a higher level of assurance for drinking water quality and safety. The framework integrates quality and risk management principles, and provides a comprehensive, flexible, and proactive means of optimizing, drinking-water quality and protecting public health. It does not eliminate the requirement for compliance monitoring but allows it to be viewed in the proper perspective as providing verification that preventive measures are effective, rather than as the primary means of protecting public health.

Strategic collaborative quality management and employee job satisfaction

PubMed Central

Mosadeghrad, Ali Mohammad

2014-01-01

Background: This study aimed to examine Strategic Collaborative Quality Management (SCQM) impact on employee job satisfaction. Methods: The study presents a case study over six years following the implementation of the SCQM programme in a public hospital. A validated questionnaire was used to measure employees’ job satisfaction. The impact of the intervention was measured by comparing the pre-intervention and post-intervention measures in the hospital. Results: The hospital reported a significant improvement in some dimensions of job satisfaction like management and supervision, organisational policies, task requirement, and working conditions. Conclusion: This paper provides detailed information on how a quality management model implementation affects employees. A well developed, well introduced and institutionalised quality management model can improve employees’ job satisfaction. However, the success of quality management needs top management commitment and stability. PMID:24847482

Strategic collaborative quality management and employee job satisfaction.

PubMed

Mosadeghrad, Ali Mohammad

2014-05-01

This study aimed to examine Strategic Collaborative Quality Management (SCQM) impact on employee job satisfaction. The study presents a case study over six years following the implementation of the SCQM programme in a public hospital. A validated questionnaire was used to measure employees' job satisfaction. The impact of the intervention was measured by comparing the pre-intervention and post-intervention measures in the hospital. The hospital reported a significant improvement in some dimensions of job satisfaction like management and supervision, organisational policies, task requirement, and working conditions. This paper provides detailed information on how a quality management model implementation affects employees. A well developed, well introduced and institutionalised quality management model can improve employees' job satisfaction. However, the success of quality management needs top management commitment and stability.

Omics Analyses of Trichoderma reesei CBS999.97 and QM6a Indicate the Relevance of Female Fertility to Carbohydrate-Active Enzyme and Transporter Levels

DOE PAGES

Tisch, Doris; Pomraning, Kyle R.; Collett, James R.; ...

2017-09-15

Here, the filamentous fungus Trichoderma reesei is found predominantly in the tropics but also in more temperate regions, such as Europe, and is widely known as a producer of large amounts of plant cell wall-degrading enzymes. We sequenced the genome of the sexually competent isolate CBS999.97, which is phenotypically different from the female sterile strain QM6a but can cross sexually with QM6a. Transcriptome data for growth on cellulose showed that entire carbohydrate-active enzyme (CAZyme) families are consistently differentially regulated between these strains. We evaluated backcrossed strains of both mating types, which acquired female fertility from CBS999.97 but maintained a mostlymore » QM6a genetic background, and we could thereby distinguish between the effects of strain background and female fertility or mating type. We found clear regulatory differences associated with female fertility and female sterility, including regulation of CAZyme and transporter genes. Analysis of carbon source utilization, transcriptomes, and secondary metabolites in these strains revealed that only a few changes in gene regulation are consistently correlated with different mating types. Different strain backgrounds (QM6a versus CBS999.97) resulted in the most significant alterations in the transcriptomes and in carbon source utilization, with decreased growth of CBS999.97 on several amino acids (for example proline or alanine), which further correlated with the downregulation of genes involved in the respective pathways. In combination, our findings support a role of fertility-associated processes in physiology and gene regulation and are of high relevance for the use of sexual crossing in combining the characteristics of two compatible strains or quantitative trait locus (QTL) analysis.« less

Omics Analyses of Trichoderma reesei CBS999.97 and QM6a Indicate the Relevance of Female Fertility to Carbohydrate-Active Enzyme and Transporter Levels

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

Tisch, Doris; Pomraning, Kyle R.; Collett, James R.

Here, the filamentous fungus Trichoderma reesei is found predominantly in the tropics but also in more temperate regions, such as Europe, and is widely known as a producer of large amounts of plant cell wall-degrading enzymes. We sequenced the genome of the sexually competent isolate CBS999.97, which is phenotypically different from the female sterile strain QM6a but can cross sexually with QM6a. Transcriptome data for growth on cellulose showed that entire carbohydrate-active enzyme (CAZyme) families are consistently differentially regulated between these strains. We evaluated backcrossed strains of both mating types, which acquired female fertility from CBS999.97 but maintained a mostlymore » QM6a genetic background, and we could thereby distinguish between the effects of strain background and female fertility or mating type. We found clear regulatory differences associated with female fertility and female sterility, including regulation of CAZyme and transporter genes. Analysis of carbon source utilization, transcriptomes, and secondary metabolites in these strains revealed that only a few changes in gene regulation are consistently correlated with different mating types. Different strain backgrounds (QM6a versus CBS999.97) resulted in the most significant alterations in the transcriptomes and in carbon source utilization, with decreased growth of CBS999.97 on several amino acids (for example proline or alanine), which further correlated with the downregulation of genes involved in the respective pathways. In combination, our findings support a role of fertility-associated processes in physiology and gene regulation and are of high relevance for the use of sexual crossing in combining the characteristics of two compatible strains or quantitative trait locus (QTL) analysis.« less

Verification of a Quality Management Theory: Using a Delphi Study

PubMed Central

Mosadeghrad, Ali Mohammad

2013-01-01

Background: A model of quality management called Strategic Collaborative Quality Management (SCQM) model was developed based on the quality management literature review, the findings of a survey on quality management assessment in healthcare organisations, semi-structured interviews with healthcare stakeholders, and a Delphi study on healthcare quality management experts. The purpose of this study was to verify the SCQM model. Methods: The proposed model was further developed using feedback from thirty quality management experts using a Delphi method. Further, a guidebook for its implementation was prepared including a road map and performance measurement. Results: The research led to the development of a context-specific model of quality management for healthcare organisations and a series of guidelines for its implementation. Conclusion: A proper model of quality management should be developed and implemented properly in healthcare organisations to achieve business excellence. PMID:24596883

Total Quality Management for Schools.

ERIC Educational Resources Information Center

Greenwood, Malcolm S.; Gaunt, Helen J.

Education in the United Kingdom has been shaped by the advent of local school management and the rapid growth of grant-maintained schools. Total Quality Management (TQM) offers a new way of looking at management principles and structures by identifying the needs of both internal and external customers. This book applies principles of TQM…

Engineering Quality Software: 10 Recommendations for Improved Software Quality Management

DTIC Science & Technology

2010-04-27

lack of user involvement • Inadequate Software Process Management & Control By Contractors • No “Team” of Vendors and users; little SME participation...1990 Quality Perspectives • Process Quality ( CMMI ) • Product Quality (ISO/IEC 2500x) – Internal Quality Attributes – External Quality Attributes... CMMI /ISO 9000 Assessments – Capture organizational knowledge • Identify best practices, lessons learned Know where you are, and where you need to be

Nurse managers' work life quality and their participation in knowledge management: a correlational study.

PubMed

Hashemi Dehaghi, Zahra; Sheikhtaheri, Abbas; Dehnavi, Fariba

2015-01-01

The association between quality of work life and participation in knowledge management is unknown. This study aimed to discover the association between quality of work life of nurse managers and their participation in implementing knowledge management. This was a correlational study. All nurse managers (71 people) from 11 hospitals affiliated with the Social Security Organization in Tehran, Iran, were included. They were asked to rate their participation in knowledge management and their quality of work life. Data was gathered by a researcher-made questionnaire (May-June 2012). The questionnaire was validated by content and construct validity approaches. Cronbach's alpha was used to evaluate reliability. Finally, 50 questionnaires were analyzed. The answers were scored and analyzed using mean of scores, T-test, ANOVA (or nonparametric test, if appropriate), Pearson's correlation coefficient and linear regression. Nurse managers' performance to implement knowledge management strategies was moderate. A significant correlation was found between quality of work life of nurse managers and their participation in implementing knowledge management strategies (r = 0.82; P < 0.001). The strongest correlations were found between implementation of knowledge management and participation of nurse managers in decision making (r = 0.82; P < 0.001). Improvement of nurse managers' work life quality, especially in decision-making, may increase their participation in implementing knowledge management.

Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Nakayama, Akira; Arai, Gaku; Yamazaki, Shohei; Taketsugu, Tetsuya

2013-12-01

On-the-fly excited-state quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations of thymine in aqueous solution are performed to investigate the role of solvent water molecules on the nonradiative deactivation process. The complete active space second-order perturbation theory (CASPT2) method is employed for a thymine molecule as the QM part in order to provide a reliable description of the excited-state potential energies. It is found that, in addition to the previously reported deactivation pathway involving the twisting of the C-C double bond in the pyrimidine ring, another efficient deactivation pathway leading to conical intersections that accompanies the out-of-plane displacement of the carbonyl group is observed in aqueous solution. Decay through this pathway is not observed in the gas phase simulations, and our analysis indicates that the hydrogen bonds with solvent water molecules play a key role in stabilizing the potential energies of thymine in this additional decay pathway.

Comparison of approaches to Total Quality Management. Including an examination of the Department of Energy`s position on quality management

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

Bennett, C.T.

1994-03-01

This paper presents a comparison of several qualitatively different approaches to Total Quality Management (TQM). The continuum ranges from management approaches that are primarily standards -- with specific guidelines, but few theoretical concepts -- to approaches that are primarily philosophical, with few specific guidelines. The approaches to TQM discussed in this paper include the International Organization for Standardization (ISO) 9000 Standard, the Malcolm Baldrige National Quality Award, Senge`s the Learning Organization, Watkins and Marsick`s approach to organizational learning, Covey`s Seven Habits of Highly Successful People, and Deming`s Fourteen Points for Management. Some of these approaches (Deming and ISO 9000) aremore » then compared to the DOE`s official position on quality management and conduct of operations (DOE Orders 5700.6C and 5480.19). Using a tabular format, it is shown that while 5700.6C (Quality Assurance) maps well to many of the current approaches to TQM, DOE`s principle guide to management Order 5419.80 (Conduct of Operations) has many significant conflicts with some of the modern approaches to continuous quality improvement.« less

[ISO 9001:2015 Certification in Quality Management].

PubMed

Enders, Christian; Lang, Gabriele E; Lang, Gerhard K; Werner, Jens Ulrich

2017-07-01

Quality management improves the structures, processes and results of organizations of all kinds. Many practices and clinics have their existing quality management system certified according to ISO 9001, (e.g., to check their own quality management system or to obtain a testimonial against third parties). The latest version ISO 9001:2015 contains some changes, both structurally and in terms of content. These changes can be met with reasonable efforts. An ISO 9001:2015 certification represents a value for your organization, but these advantages are often not directly measurable. Georg Thieme Verlag KG Stuttgart · New York.

EPA Region 3 Quality Management Plans

EPA Pesticide Factsheets

Has links to resources that describe the Region's Quality Assurance Program, which is a collection of the Region's ongoing quality assurance (QA) policies, procedures, responsibilities and management systems.

NASA total quality management 1989 accomplishments report

NASA Technical Reports Server (NTRS)

1990-01-01

Described here are the accomplishments of NASA as a result of the use of Total Quality Management (TQM). The principles in practice which led to these process refinements are important cultural elements to any organization's productivity and quality efforts. The categories of TQM discussed here are top management leadership and support, strategic planning, focus on the customer, employee training and recognition, employee empowerment and teamwork, measurement and analysis, and quality assurance.

[Quality assurance and quality management in intensive care].

PubMed

Notz, K; Dubb, R; Kaltwasser, A; Hermes, C; Pfeffer, S

2015-11-01

Treatment success in hospitals, particularly in intensive care units, is directly tied to quality of structure, process, and outcomes. Technological and medical advancements lead to ever more complex treatment situations with highly specialized tasks in intensive care nursing. Quality criteria that can be used to describe and correctly measure those highly complex multiprofessional situations have only been recently developed and put into practice.In this article, it will be shown how quality in multiprofessional teams can be definded and assessed in daily clinical practice. Core aspects are the choice of a nursing theory, quality assurance measures, and quality management. One possible option of quality assurance is the use of standard operating procedures (SOPs). Quality can ultimately only be achieved if professional groups think beyond their boundaries, minimize errors, and establish and live out instructions and SOPs.

Final report of the key comparison APMP.QM-K9: APMP comparison on pH measurement of phosphate buffer

NASA Astrophysics Data System (ADS)

Hioki, Akiharu; Ohata, Masaki; Cherdchu, Chainarong; Tangpaisarnkul, Nongluck

2011-01-01

The APMP.QM-K9 was organised by TCQM of APMP to test the abilities of the national metrology institutes in the APMP region to measure a pH value of a phosphate buffer. This APMP comparison on pH measurement was proposed by the National Metrology Institute of Japan, NMIJ, and the National Institute of Metrology of Thailand, NIMT, in August 2009. After approval by TCQM, the comparison has been conducted by NMIJ and NIMT. The comparison is a key comparison following CCQM-K9, CCQM-K9.1 and CCQM-K9.2. The comparison material was a phosphate buffer of pH around 6.86 and the measurement temperatures were 15 °C, 25 °C and 37 °C. This is the first APMP key comparison on pH measurement and the third APMP comparison on pH measurement following APMP.QM-P06 (two phosphate buffers) in 2004 and APMP.QM-P09 (a phthalate buffer) in 2006. The results can be used further by any participant to support its CMC claim for a phosphate buffer. That claim will concern the pH method employed by the participant during this comparison and will cover the temperature(s) used or the full temperature range between 15 °C and 37 °C for the participant which measured pH values at the three temperatures. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (MRA).

[Clinical trial data management and quality metrics system].

PubMed

Chen, Zhao-hua; Huang, Qin; Deng, Ya-zhong; Zhang, Yue; Xu, Yu; Yu, Hao; Liu, Zong-fan

2015-11-01

Data quality management system is essential to ensure accurate, complete, consistent, and reliable data collection in clinical research. This paper is devoted to various choices of data quality metrics. They are categorized by study status, e.g. study start up, conduct, and close-out. In each category, metrics for different purposes are listed according to ALCOA+ principles such us completeness, accuracy, timeliness, traceability, etc. Some general quality metrics frequently used are also introduced. This paper contains detail information as much as possible to each metric by providing definition, purpose, evaluation, referenced benchmark, and recommended targets in favor of real practice. It is important that sponsors and data management service providers establish a robust integrated clinical trial data quality management system to ensure sustainable high quality of clinical trial deliverables. It will also support enterprise level of data evaluation and bench marking the quality of data across projects, sponsors, data management service providers by using objective metrics from the real clinical trials. We hope this will be a significant input to accelerate the improvement of clinical trial data quality in the industry.

Development of Quality Metrics in Ambulatory Pediatric Cardiology.

PubMed

Chowdhury, Devyani; Gurvitz, Michelle; Marelli, Ariane; Anderson, Jeffrey; Baker-Smith, Carissa; Diab, Karim A; Edwards, Thomas C; Hougen, Tom; Jedeikin, Roy; Johnson, Jonathan N; Karpawich, Peter; Lai, Wyman; Lu, Jimmy C; Mitchell, Stephanie; Newburger, Jane W; Penny, Daniel J; Portman, Michael A; Satou, Gary; Teitel, David; Villafane, Juan; Williams, Roberta; Jenkins, Kathy

2017-02-07

The American College of Cardiology Adult Congenital and Pediatric Cardiology (ACPC) Section had attempted to create quality metrics (QM) for ambulatory pediatric practice, but limited evidence made the process difficult. The ACPC sought to develop QMs for ambulatory pediatric cardiology practice. Five areas of interest were identified, and QMs were developed in a 2-step review process. In the first step, an expert panel, using the modified RAND-UCLA methodology, rated each QM for feasibility and validity. The second step sought input from ACPC Section members; final approval was by a vote of the ACPC Council. Work groups proposed a total of 44 QMs. Thirty-one metrics passed the RAND process and, after the open comment period, the ACPC council approved 18 metrics. The project resulted in successful development of QMs in ambulatory pediatric cardiology for a range of ambulatory domains. Copyright © 2017 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.

Total Quality Management (TQM). Process Action Team Course

DTIC Science & Technology

1990-05-30

SHET SC EXHAUSTE May 30,1990 DEPARTMENT OF DEFENSE Lfl N CI TOTAL QUALITY MANAGEMENT (TQM) Process Action Team Coursef ©990, Booz.Allen & Hamilton Inc...organization’s TQM infrastructure. If you need additional information, please refer to the student manual, Total Quality Management (TOM) Awareness Seminar that...Programs. These efforts were identified in Appendix A of Booz, Allen’s training manual Qtl Quality Management Awareness Seminar. Revision 5, November 15

78 FR 63934 - Approval of Air Quality Implementation Plans; California; El Dorado County Air Quality Management...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-25

...] Approval of Air Quality Implementation Plans; California; El Dorado County Air Quality Management District... California for the El Dorado County Air Quality Management District (EDAQMD) portion of the California SIP... 24, 1987 Federal Register, May 25, 1988, U.S. EPA, Air Quality Management Division, Office of Air...

Tether mutations that restore function and suppress pleiotropic phenotypes of the C. elegans isp-1(qm150) Rieske iron–sulfur protein

PubMed Central

Jafari, Gholamali; Wasko, Brian M.; Tonge, Ashley; Schurman, Nathan; Dong, Cindy; Li, Zhongyu; Peters, Rebecca; Kayser, Ernst-Bernhard; Pitt, Jason N.; Morgan, Phil G.; Sedensky, Margaret M.; Crofts, Antony R.; Kaeberlein, Matt

2015-01-01

Mitochondria play an important role in numerous diseases as well as normative aging. Severe reduction in mitochondrial function contributes to childhood disorders such as Leigh Syndrome, whereas mild disruption can extend the lifespan of model organisms. The Caenorhabditis elegans isp-1 gene encodes the Rieske iron–sulfur protein subunit of cytochrome c oxidoreductase (complex III of the electron transport chain). The partial loss of function allele, isp-1(qm150), leads to several pleiotropic phenotypes. To better understand the molecular mechanisms of ISP-1 function, we sought to identify genetic suppressors of the delayed development of isp-1(qm150) animals. Here we report a series of intragenic suppressors, all located within a highly conserved six amino acid tether region of ISP-1. These intragenic mutations suppress all of the evaluated isp-1(qm150) phenotypes, including developmental rate, pharyngeal pumping rate, brood size, body movement, activation of the mitochondrial unfolded protein response reporter, CO2 production, mitochondrial oxidative phosphorylation, and lifespan extension. Furthermore, analogous mutations show a similar effect when engineered into the budding yeast Rieske iron–sulfur protein Rip1, revealing remarkable conservation of the structure–function relationship of these residues across highly divergent species. The focus on a single subunit as causal both in generation and in suppression of diverse pleiotropic phenotypes points to a common underlying molecular mechanism, for which we propose a “spring-loaded” model. These observations provide insights into how gating and control processes influence the function of ISP-1 in mediating pleiotropic phenotypes including developmental rate, movement, sensitivity to stress, and longevity. PMID:26504246

Total Quality Management.

ERIC Educational Resources Information Center

Focus in Change, 1992

1992-01-01

The philosophy known as Total Quality Management (TQM) is frequently presented as a way to change and improve public education. This issue of "Focus in Change" examines Deming's original 14 TQM points and their application to education. Myron Tribus lays out the core philosophy of the movement and discusses its possible application to…

Resource, quality and safety management.

PubMed

Hovenga, Evelyn J S

2010-01-01

This chapter gives an educational overview of: * Resource management relative to sustainability and the use casemix systems * Types of resources and their information system needs to support their optimal management * Quality, performance measurement options and associated information needs * Casemix systems' characteristics, usage and need for enterprise systems.

40 CFR 35.2023 - Water quality management planning.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Water quality management planning. 35... to the States to carry out water quality management planning including but not limited to: (1... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2023 Water quality...

40 CFR 35.2023 - Water quality management planning.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 1 2012-07-01 2012-07-01 false Water quality management planning. 35... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2023 Water quality... to the States to carry out water quality management planning including but not limited to: (1...

40 CFR 35.2023 - Water quality management planning.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 1 2014-07-01 2014-07-01 false Water quality management planning. 35... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2023 Water quality... to the States to carry out water quality management planning including but not limited to: (1...

40 CFR 35.2023 - Water quality management planning.

Code of Federal Regulations, 2011 CFR

2011-07-01

... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2023 Water quality... 40 Protection of Environment 1 2011-07-01 2011-07-01 false Water quality management planning. 35... to the States to carry out water quality management planning including but not limited to: (1...

Project officer's perspective: quality assurance as a management tool.

PubMed

Heiby, J

1993-06-01

Advances in the management of health programs in less developed countries (LDC) have not kept pace with the progress of the technology used. The US Agency for International Development mandated the Quality Assurance Project (QAP) to provide quality improvement technical assistance to primary health care systems in LDCs while developing appropriate quality assurance (QA) strategies. The quality of health care in recent years in the US and Europe focused on the introduction of management techniques developed for industry into health systems. The experience of the QAP and its predecessor, the PRICOR Project, shows that quality improvement techniques facilitate measurement of quality of care. A recently developed WHO model for the management of the sick child provides scientifically based standards for actual care. Since 1988, outside investigators measuring how LDC clinicians perform have revealed serious deficiencies in quality compared with the program's own standards. This prompted developed of new QA management initiatives: 1) communicating standards clearly to the program staff; 2) actively monitoring actual performance corresponds to these standards; and 3) taking action to improve performance. QA means that managers are expected to monitor service delivery, undertake problem solving, and set specific targets for quality improvement. Quality improvement methods strengthen supervision as supervisors can objectively assess health worker performance. QA strengthens the management functions that support service delivery, e.g., training, records management, finance, logistics, and supervision. Attention to quality can contribute to improved health worker motivation and effective incentive programs by recognition for a job well done and opportunities for learning new skills. These standards can also address patient satisfaction. QA challenges managers to aim for the optimal level of care attainable.

Air quality management in Mexico.

PubMed

Fernández-Bremauntz, Adrián

2008-01-01

Several significant program and policy measures have been implemented in Mexico over the past 15 yr to improve air quality. This article provides an overview of air quality management strategies in Mexico, including (1) policy initiatives such as vehicle use restrictions, air quality standards, vehicle emissions, and fuel quality standards, and (2) supporting programs including establishment of a national emission inventory, an air pollution episodes program, and the implementation of exposure and health effects studies. Trends in air pollution episodes and ambient air pollutant concentrations are described.

[Informatics data quality and management].

PubMed

Feng, Rung-Chuang

2009-06-01

While the quality of data affects every aspect of business, it is frequently overlooked in terms of customer data integration, data warehousing, business intelligence and enterprise applications. Regardless of which data terms are used, a high level of data quality is a critical base condition essential to satisfy user needs and facilitate the development of effective applications. In this paper, the author introduces methods, a management framework and the major factors involved in data quality assessment. Author also integrates expert opinions to develop data quality assessment tools.

40 CFR 35.2102 - Water quality management planning.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 1 2012-07-01 2012-07-01 false Water quality management planning. 35... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2102 Water quality... Administrator shall first determine that the project is: (a) Included in any water quality management plan being...

40 CFR 35.2102 - Water quality management planning.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 1 2014-07-01 2014-07-01 false Water quality management planning. 35... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2102 Water quality... Administrator shall first determine that the project is: (a) Included in any water quality management plan being...

Defense Depot Mechanicsburg Total Quality Management Implementation Plan

DTIC Science & Technology

1989-06-01

B T I TLEE 5 . FUNDING NUMBERS Defense Depot Mechanicsburg Total Quality Management Implementation Plan 6. AUTHOR(S) 7. PERFORMING ORGANIZATION NAME...Form 298 (Rev. 2-89) L296- 102 Acces.ion For NYI J ... I:: ted DEFENSE DEPOT MECHANICSBURG PENNSYLVANIAL--I By_ TOTAL QUALITY MANAGEMENT K_~ t buty-n...IMPLEMENTATION PLAN Avmail-t!Ilty Codes IvLl c 2Dd/or JUN 3 0 1989 iDizt Special PURPOSE The purpose of this Total Quality Management Implementation

Total Quality Management Implementation Plan Defense Depot Memphis

DTIC Science & Technology

1989-07-01

W.ungilon. 0 t :0.O. )RT DATE 3. REPORT TYPE AND DATES COVERED I July 1989 _ 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS Total Quality Management Implementation...improvement goals, implementation strategy and milestones. 6’ SEP 291989 /; ELECTE i= E 14. SUBJECT TERMS 15. NUMBER OF PAGES TQM (Total Quality Management ), Depot...changing work environment where change is the norm. We are talking about changes in attitudes and habits. Total Quality Management is not a panacea

Technology usage, quality management system, and service quality in Thailand.

PubMed

Sivabrovornvatana, Nilubon; Siengthai, Sununta; Krairit, Donyaprueth; Paul, Himangshu

2005-01-01

This article aims to explore the relationship between technology and quality management for enhancing Thai hospital service quality. The paper presents the findings of an exploratory study that investigates service quality from the customer and service provider perception. In-depth interviews were conducted with respondents in Thai hospitals. The interviews explored service-related factors that patients and service providers perceive to be important for hospital services. The first interview group consisted of professionals as internal customers in direct contact with external customers, while the second group consisted of external customers of the same hospitals. The study's outcomes clearly suggest factors that make significant contribution to service quality. These factors can be categorized according to five SERVQUAL dimensions (reliability, responsiveness, assurance, empathy, and tangibility), although some factors required slightly different interpretation. The findings suggest that hospitals can develop an appropriate approach to their advantage, which can yield sustainable improvement in service quality as perceived by patients and professionals. Hospitals can make better quality decisions based on structured measurement and knowledge. It is recommended that managers apply this knowledge for successful implementation of activities related to service quality in their organizations.

The Effect of Age and Employment on Students' Perceptions of Online Course Quality

ERIC Educational Resources Information Center

Barczyk, Casimir C.; Hixon, Emily; Buckenmeyer, Janet; Ralston-Berg, Penny

2017-01-01

Three thousand, one hundred sixty students involved in online instruction at 31 colleges and universities across the United States completed a survey designed to probe into whether statements derived from 8 standards in the Quality Matters™ (QM) rubric contributed to their success. The 43-item survey instrument measured students' perceptions of…

Outpatient management of oral vitamin K antagonist therapy: defining and measuring high-quality management.

PubMed

Phillips, Katherine W; Ansell, Jack

2008-01-01

Oral anticoagulation therapy with warfarin is the mainstay of prevention and treatment of thromboembolic disease. However, it remains one of the leading causes of harmful medication errors and medication-related adverse events. The beneficial outcomes of oral anticoagulation therapy are directly dependent upon the quality of dose and anticoagulation management, but the literature is not robust with regards to what constitutes such management. This review focuses on, and attempts to define, the parameters of high-quality anticoagulation management and identifies the appropriate outcome measures constituting high-quality management. Elements discussed include the most fundamental measure, time in therapeutic range, along with other parameters including therapy initiation, time to therapeutic range, dosing management when patients are not in therapeutic range, perioperative dosing management, patient education, and other important outcome measures. Healthcare providers who manage oral anticoagulation therapy should utilize these parameters as a measure of their performance in an effort to achieve high-quality anticoagulation management.

What is Total Quality Management?

ERIC Educational Resources Information Center

Bryan, William A.

1996-01-01

Provides a general overview of Total Quality Management (TQM) and explains why there is pressure for change in higher education institutions. Defines TQM and the various themes, tools, and beliefs that make it different from other management approaches. Presents 14 principles and how they might be applied to student affairs. (RJM)

Manager personality, manager service quality orientation, and service climate: test of a model.

PubMed

Salvaggio, Amy Nicole; Schneider, Benjamin; Nishii, Lisa H; Mayer, David M; Ramesh, Anuradha; Lyon, Julie S

2007-11-01

This article conceptually and empirically explores the relationships among manager personality, manager service quality orientation, and climate for customer service. Data were collected from 1,486 employees and 145 managers in grocery store departments (N = 145) to test the authors' theoretical model. Largely consistent with hypotheses, results revealed that core self-evaluations were positively related to managers' service quality orientation, even after dimensions of the Big Five model of personality were controlled, and that service quality orientation fully mediated the relationship between personality and global service climate. Implications for personality and organizational climate research are discussed. (c) 2007 APA

Analysis of Management Practices in Lagos State Tertiary Institutions through Total Quality Management Structural Framework

ERIC Educational Resources Information Center

AbdulAzeez, Abbas Tunde

2016-01-01

This research investigated total quality management practices and quality teacher education in public tertiary institutions in Lagos State. The study was therefore designed to analyse management practices in Lagos state tertiary institutions through total quality management structural framework. The selected public tertiary institutions in Lagos…

Data Quality- and Master Data Management - A Hospital Case.

PubMed

Arthofer, Klaus; Girardi, Dominic

2017-01-01

Poor data quality prevents the analysis of data for decisions which are critical for business. It also has a negative impact on business processes. Nevertheless the maturity level of data quality- and master data management is still insufficient in many organizations nowadays. This article discusses the corresponding maturity of companies and a management cycle integrating data quality- and master data management in a case dealing with benchmarking in hospitals. In conclusion if data quality and master data are not properly managed, structured data should not be acquired in the first place due to the added expense and complexity.

Evaluating Quality Management in University Departments

ERIC Educational Resources Information Center

Becket, Nina; Brookes, Maureen

2006-01-01

Purpose: Despite the abundance of research on quality management there is no universal consensus on how best to measure quality in higher education. This paper undertakes a critical evaluation of the different methods used to assess the quality of provision in higher education departments in the UK. Design/methodology/approach: Drawing on relevant…

Information Architecture for Quality Management Support in Hospitals.

PubMed

Rocha, Álvaro; Freixo, Jorge

2015-10-01

Quality Management occupies a strategic role in organizations, and the adoption of computer tools within an aligned information architecture facilitates the challenge of making more with less, promoting the development of a competitive edge and sustainability. A formal Information Architecture (IA) lends organizations an enhanced knowledge but, above all, favours management. This simplifies the reinvention of processes, the reformulation of procedures, bridging and the cooperation amongst the multiple actors of an organization. In the present investigation work we planned the IA for the Quality Management System (QMS) of a Hospital, which allowed us to develop and implement the QUALITUS (QUALITUS, name of the computer application developed to support Quality Management in a Hospital Unit) computer application. This solution translated itself in significant gains for the Hospital Unit under study, accelerating the quality management process and reducing the tasks, the number of documents, the information to be filled in and information errors, amongst others.

Total Quality Management in the Department of Defense

DTIC Science & Technology

1989-09-01

DTI ELECT SDu TOTAL QUALITY MANAGEMENT IN THE DEPARTMENT OF DEFENSE THESIS BRUCE E. SPRINGS, B.S. CAPTAIN, USAF AFIT/GLN/LSR/ 89S -57 I1- DEPARTMENT...13 0 3 AFIT/GLM/LSR/89S-57 TOTAL QUALITY MANAGEMENT IN THE DEPARTMENT OF DEFENSE THESIS BRUCE E. SPRINGS, B.S. CAPTAIN, USAF AFIT/GLH/LSR/89S-57...Defense. # AFIT/GLM/LSR/89S-57 TOTAL QUALITY MANAGEMENT IN THE DEPARTMENT OF DEFENSE THESIS Presented to the Faculty of the School of Systems and Logistics

Total Quality Management (TQM): Group Dynamics Workshop

DTIC Science & Technology

1990-05-15

interactions with other OSD decision-making bodies. " Remove barriers /facilitate implementation. " Direct action on unresolved process problems referred...TQM leadership. - Total Quality Management FUNCTIONS: * Translate goals to tangible internal initiatives. " Remove barriers . " Establish and...Quality Management FUNCTIONS: • Identify and remove barriers . " Develop practical process improvements. " Install solutions and measurement systems for

Application of Total Quality Management in Education

ERIC Educational Resources Information Center

Farooq, M. S.; Akhtar, M. S.; Ullah, S. Zia; Memon, R. A.

2007-01-01

The purpose of the paper is to analyzing thoughts of the modern management paradigm "Total Quality Management" (TQM), and its application in the field of education. The basic theme of TQM is participatory approach to address the question(s) of quality in business aswell as in the field of education. Reviewing fresh literature from the internet …

Fit for purpose quality management system for military forensic exploitation.

PubMed

Wilson, Lauren Elizabeth; Gahan, Michelle Elizabeth; Robertson, James; Lennard, Chris

2018-03-01

In a previous publication we described a systems approach to forensic science applied in the military domain. The forensic science 'system of systems' describes forensic science as a sub-system in the larger criminal justice, law enforcement, intelligence, and military systems, with quality management being an important supporting system. Quality management systems help to ensure that organisations achieve their objective and continually improve their capability. Components of forensic science quality management systems can include standardisation of processes, accreditation of facilities to national/international standards, and certification of personnel. A fit for purpose quality management system should be balanced to allow organisations to meet objectives, provide continuous improvement; mitigate risk; and impart a positive quality culture. Considerable attention over the last decades has been given to the need for forensic science quality management systems to meet criminal justice and law enforcement objectives. More recently, the need for the forensic quality management systems to meet forensic intelligence objectives has been considered. This paper, for the first time, discusses the need for a fit for purpose quality management system for military forensic exploitation. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

Leadership and management in quality radiology

PubMed Central

2007-01-01

The practice of medical imaging and interventional radiology are undergoing rapid change in recent years due to technological advances, workload escalation, workforce shortage, globalisation, corporatisation, commercialisation and commoditisation of healthcare. These professional and economical changes are challenging the established norm but may bring new opportunities. There is an increasing awareness of and interest in the quality of care and patient safety in medical imaging and interventional radiology. Among the professional organisations, a range of quality systems are available to address individual, facility and system needs. To manage the limited resources successfully, radiologists and professional organisations must be leaders and champion for the cause of quality care and patient safety. Close collaboration with other stakeholders towards the development and management of proactive, long-term, system-based strategies and infrastructures will underpin a sustainable future in quality radiology. The International Radiology Quality Network can play a useful facilitating role in this worthwhile but challenging endeavour. PMID:21614284

Quality management in home care: models for today's practice.

PubMed

Verhey, M P

1996-01-01

In less than a decade, home care providers have been a part of two major transitions in health care delivery. First, because of the advent of managed care and a shift from inpatient to community-based services, home care service delivery systems have experienced tremendous growth. Second, the principles and practices of total quality management and continuous quality improvement have permeated the organization, administration, and practice of home health care. Based on the work of Deming, Juran, and Crosby, the basic tenets of the new quality management philosophy involve a focus on the following five key areas: (1) systems and processes rather than individual performance; (2) involvement, collaboration, and empowerment; (3) internal and external "customers"; (4) data and measurement; and (5) standards, guidelines, and outcomes of care. Home care providers are among those in the forefront who are developing and implementing programs that integrate these foci into the delivery of quality home care services. This article provides a summary of current home care programs that address these five key areas of quality management philosophy and provide models for innovative quality management practice in home care. For further information about each program, readers are referred to the original reports in the home care and quality management journal literature, as cited herein.

Total Quality Management and Cost of Quality

NASA Astrophysics Data System (ADS)

Hadjicostas, Evsevios

Before we start analysing the philosophy of Total Quality Management it is worthwhile going back to the early days of quality and the quality movement. In fact, the quality concept dates back to the creation of Adam and Eve: “And God saw every thing that he had made, and, behold, it was very good”. (Genesis A 31). It is remarkable that at the end of each day, looking at his creations God was saying, “This is good”. However, at the end of the sixth day, after he finished the creation of human beings, he said, “This is very good”. It is amazing that he did not say, “This is excellent”. This is because excellence is something that we gain after tireless effort. God left room for improvement in order to challenge us and make our life more attractive, which has really happened!

Office of General Counsel Total Quality Management Plan

DTIC Science & Technology

1989-07-01

20503. IRT DATE 3. REPORT TYPE AND DATES COVERED y 1989 5. FUNDING NUMBERS Office of General Counsel Total Quality Management Plan 6. AUTHOR(S) 7...of General Counsel. - r DTIC 65 LE- E CTEn’" SEP291 989 14. SUBJECT TERMS 15. NUMBER OF PAGES TQM (Total Quality Management ), Office of General...89) Pra-ifcr~bed ANSI Sid 139-1S ""-"’- ", ~ mmmmmu10n S S OFFICE OF GENERAL COUNSEL TOTAL QUALITY MANAGEMENT PLAN Acc’, ’ 7or. .?:" t ’_7 Codes K 89

[Successful implementation of the EFQM management model at the Department of Ophthalmology in Graz].

PubMed

Langmann, G; Maier, R; Theisl, A; Bauer, H; Klug, U; Foussek, C; Hödl, R; Wedrich, A; Gliebe, W

2011-04-01

In the context of legal requirements and scarcer resources, the implementation of a quality management (QM) model will provide a competitive advantage or a site warranty for a hospital. For 3 years, the Department of Ophthalmology in Graz has been working with the EFQM model and has now accomplished the first level quality award, namely "Committed to Excellence (C2E)". The project work towards achieving this C2E-award is described below. EFQM stands for European Foundation for Quality Management, an organization that was founded in 1989 by the EU, together with 14 leading enterprises. In the EFQM model, the maturity of an organization in terms of quality is determined through the achievement of a number of quality awards. The C2E award is the first of these awards. At the beginning of our work for the C2E level, the strengths and weaknesses of the Department of Ophthalmology were determined by means of an EFQM questionnaire. Three improvement measures with the highest impact on the performance of the clinic were identified by the questionnaire: 1. The hospitalization of a cataract patient. 2. The lack of information between the various professional parties. 3. The lack of knowledge within the professional groups of the objectives and strategy of the Department of Ophthalmology. These areas requiring improvement were targeted, addressed and improved in a 6-months project work, structured by the EFQM model. The project work as a whole, the results obtained and the corresponding written documentation were evaluated positively in a 1-day assessment by Quality Austria. The EFQM model is a challenging quality management model. After the necessary training of project members or under the supervision of experienced quality managers, the EFQM model may be successfully applied to patient care, teaching and research in a department of ophthalmology.

TQM (Total Quality Management) SPARC (Special Process Action Review Committees) Handbook

DTIC Science & Technology

1989-08-01

This document describes the techniques used to support and guide the Special Process Action Review Committees for accomplishing their goals for Total Quality Management (TQM). It includes concepts and definitions, checklists, sample formats, and assessment criteria. Keywords: Continuous process improvement; Logistics information; Process analysis; Quality control; Quality assurance; Total Quality Management ; Statistical processes; Management Planning and control; Management training; Management information systems.

Are performance indicators used for hospital quality management: a qualitative interview study amongst health professionals and quality managers in The Netherlands.

PubMed

Botje, Daan; Ten Asbroek, Guus; Plochg, Thomas; Anema, Helen; Kringos, Dionne S; Fischer, Claudia; Wagner, Cordula; Klazinga, Niek S

2016-10-13

Hospitals are under increasing pressure to share indicator-based performance information. These indicators can also serve as a means to promote quality improvement and boost hospital performance. Our aim was to explore hospitals' use of performance indicators for internal quality management activities. We conducted a qualitative interview study among 72 health professionals and quality managers in 14 acute care hospitals in The Netherlands. Concentrating on orthopaedic and oncology departments, our goal was to gain insight into data collection and use of performance indicators for two conditions: knee and hip replacement surgery and breast cancer surgery. The semi-structured interviews were recorded and summarised. Based on the data, themes were synthesised and the analyses were executed systematically by two analysts independently. The findings were validated through comparison. The hospitals we investigated collect data for performance indicators in different ways. Similarly, these hospitals have different ways of using such data to support their quality management, while some do not seem to use the data for this purpose at all. Factors like 'linking pin champions', pro-active quality managers and engaged medical specialists seem to make a difference. In addition, a comprehensive hospital data infrastructure with electronic patient records and robust data collection software appears to be a prerequisite to produce reliable external performance indicators for internal quality improvement. Hospitals often fail to use performance indicators as a means to support internal quality management. Such data, then, are not used to its full potential. Hospitals are recommended to focus their human resource policy on 'linking pin champions', the engagement of professionals and a pro-active quality manager, and to invest in a comprehensive data infrastructure. Furthermore, the differences in data collection processes between Dutch hospitals make it difficult to draw

77 FR 33253 - Regulatory Guide 8.33, Quality Management Program

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-05

... NUCLEAR REGULATORY COMMISSION [NRC-2012-0126] Regulatory Guide 8.33, Quality Management Program... Regulatory Commission (NRC or Commission) is withdrawing Regulatory Guide (RG) 8.33, ``Quality Management... Quality Management Program was deleted from the regulations as part of an overall revision in 2002 of the...

Total Quality Management Master Plan

DTIC Science & Technology

1989-01-01

Enhanced competitiveness in the private . public and international sectors - Increased cash flow, influenced by contractor’s contributions to quality I...the project applies novel public- sector compensation concepts gleaned from the best in the private sector . Major employee development opportunities...management must strive to upgrade the quality of worklife which will also contribute to an environment which fosters continuous improvement. Individuals

77 FR 52277 - Approval of Air Quality Implementation Plans; California; South Coast Air Quality Management...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-29

... Quality Implementation Plans; California; South Coast Air Quality Management District; Prevention of... rule. SUMMARY: EPA is proposing approval of a permitting rule submitted for the South Coast Air Quality Management District (District) portion of the California State Implementation Plan (SIP). The State is...

A residency clinic chronic condition management quality improvement project.

PubMed

Halverson, Larry W; Sontheimer, Dan; Duvall, Sharon

2007-02-01

Quality improvement in chronic disease management is a major agenda for improving health and reducing health care costs. A six-component chronic disease management model can help guide this effort. Several characteristics of the "new model" of family medicine described by the Future of Family Medicine (FFM) Project Leadership Committee are promulgated to foster practice changes that improve quality. Our objective was to implement and assess a quality improvement project guided by the components of a chronic disease management model and FFM new model characteristics. Diabetes was selected as a model chronic disease focus. Multiple practice changes were implemented. A mature electronic medical record facilitated data collection and measurement of quality improvement progress. Data from the diabetes registry demonstrates that our efforts have been effective. Significant improvement occurred in five out of six quality indicators. Multidisciplinary teamwork in a model residency practice guided by chronic disease management principles and the FFM new model characteristics can produce significant management improvements in one important chronic disease.

Six Sigma Quality Management System and Design of Risk-based Statistical Quality Control.

PubMed

Westgard, James O; Westgard, Sten A

2017-03-01

Six sigma concepts provide a quality management system (QMS) with many useful tools for managing quality in medical laboratories. This Six Sigma QMS is driven by the quality required for the intended use of a test. The most useful form for this quality requirement is the allowable total error. Calculation of a sigma-metric provides the best predictor of risk for an analytical examination process, as well as a design parameter for selecting the statistical quality control (SQC) procedure necessary to detect medically important errors. Simple point estimates of sigma at medical decision concentrations are sufficient for laboratory applications. Copyright © 2016 Elsevier Inc. All rights reserved.

A QM/MM study of the initial excited state dynamics of green-absorbing proteorhodopsin.

PubMed

Borin, Veniamin A; Wiebeler, Christian; Schapiro, Igor

2018-04-17

The primary photochemical reaction of the green-absorbing proteorhodopsin is studied by means of a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. The simulations are based on a homology model derived from the blue-absorbing proteorhodopsin crystal structure. The geometry of retinal and the surrounding sidechains in the protein binding pocket were optimized using the QM/MM method. Starting from this geometry the isomerization was studied with a relaxed scan along the C13[double bond, length as m-dash]C14 dihedral. It revealed an "aborted bicycle pedal" mechanism of isomerization that was originally proposed by Warshel for bovine rhodopsin and bacteriorhodopsin. However, the isomerization involved the concerted rotation about C13[double bond, length as m-dash]C14 and C15[double bond, length as m-dash]N, with the latter being highly twisted but not isomerized. Further, the simulation showed an increased steric interaction between the hydrogen at the C14 of the isomerizing bond and the hydroxyl group at the neighbouring tyrosine 200. In addition, we have simulated a nonadiabatic trajectory which showed the timing of the isomerization. In the first 20 fs upon excitation the order of the conjugated double and single bonds is inverted, consecutively the C13[double bond, length as m-dash]C14 rotation is activated for 200 fs until the S1-S0 transition is detected. However, the isomerization is reverted due to the specific interaction with the tyrosine as observed along the relaxed scan calculation. Our simulations indicate that the retinal - tyrosine 200 interaction plays an important role in the outcome of the photoisomerization.

Total Quality Management for Campus Facilities.

ERIC Educational Resources Information Center

Reynolds, Gary L.

1992-01-01

This article examines the total quality management (TQM) concept as it is applied to higher education campus facilities. Each of the fundamental principles of TQM are examined as follows: customer-centered orientation; leadership; improved communication; continuous improvement; accountability; and quality of life. (GLR)

Quality management of human resources. Providers should begin by focusing on education, performance management, and reward systems.

PubMed

Blair, C S; Fordyce, M; Barney, S M

1993-10-01

For a quality management transformation to occur, a healthcare organization must focus on education and development, performance management, and recognition and reward systems during the first years of implementation. Education and development are perhaps the most important human resource management functions when implementing quality management principles and processes because behavioral changes will be required at all organizational levels. Specific programs that support an organization's quality management effort will vary but should include the conceptual, cultural, and technical aspects of quality management. The essence of quality management is to always satisfy the customer and to continuously improve the services and products the organization offers. The approach to performance management should therefore rely on customer feedback and satisfaction. An organization committed to quality management should base its performance management approach on customer orientation, process improvement, employee involvement, decision making with data, and continuous improvement. Managers and trustees are being challenged to provide innovative recognition and reward systems that reinforce the values and behaviors consistent with quality management. Such systems must also be aligned with the behaviors and outcomes that support the philosophy, mission, and values of the Catholic healthcare ministry. The following components should be considered for a recognition and reward system: base pay, incentives, benefits, and nonmonetary rewards.

[Management systems of the quality of health care in Quebec hospitals].

PubMed

François, P

2001-03-31

The aim of this study was to take stock of the development of quality management systems in the Quebec health care services. The study relied on semi-guided interviews and on a documentary analysis. It concerned the structure and the activity of quality management in 4 Montreal university hospitals as well as on outside organizations dealing with quality of care. Quality management of the health care services is dealt with by council on health care accreditation and regional health and social services agencies. In hospitals, the quality of services is managed by structures created by the administration council and the top management: the piloting committee, the head of quality assurance, the executive committees and the multidisciplinary team or self-evaluation of the hospital, and development of plans for improvement. Other activities are management of complaints, users satisfaction evaluation and follow-up of indicators. This system of quality management of services is currently expanding. This change of paradigm leads to accepting the view of services users and to change quality management methods. Those methods have evolved from normative approach to a continuous quality improvement approach.

Quality Management Plan for the Environmental Assessment and Innovation Division

EPA Pesticide Factsheets

Quality management plan (QMP) which identifies the mission, roles, responsibilities of personnel with regard to quality assurance and quality management for the environmental assessment and innovation division.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins.

PubMed

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-05

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins

NASA Astrophysics Data System (ADS)

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-01

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

Benchmarking, Total Quality Management, and Libraries.

ERIC Educational Resources Information Center

Shaughnessy, Thomas W.

1993-01-01

Discussion of the use of Total Quality Management (TQM) in higher education and academic libraries focuses on the identification, collection, and use of reliable data. Methods for measuring quality, including benchmarking, are described; performance measures are considered; and benchmarking techniques are examined. (11 references) (MES)

Leadership and management for quality.

PubMed

Gillam, Steve; Siriwardena, A Niroshan

2013-01-01

This is the third in a series of articles about the science of quality improvement. Leadership and management are required for change and are therefore important for all quality improvement initiatives. We describe the differences between and features of each, and how they support change in individuals, groups and organisations according to the culture and characteristics of the latter. Finally, we see that leadership competencies are conceptualised in the NHS Leadership Framework and how this can be applied to quality improvement in general practice and healthcare more generally.

Novel mutant of Escherichia coli asparaginase II to reduction of the glutaminase activity in treatment of acute lymphocytic leukemia by molecular dynamics simulations and QM-MM studies.

PubMed

Ardalan, Noeman; Mirzaie, Sako; Sepahi, Abbas Akhavan; Khavari-Nejad, Ramazan Ali

2018-03-01

L-Asparaginases (ASNase) belong to a family of amidohydrolases, have both asparaginase and glutaminase activity. Acute lymphocytic leukemia (ALL) is an outrageous disease worldwide. Bacterial ASNase has been used for the treatment of ALL. Glutaminase activity of enzyme causes some side effect and it is not essential for anticancer activity. The aim of this study was engineering of Escherichia coli asparaginase II to find a mutant with reduced glutaminase activity by molecular docking, molecular dynamics (MD) and QM-MM (Quantum mechanics molecular dynamics) simulations. Residues with low free energy of binding to Asn and high free binding energy to Gln were chosen for mutagenesis. Then, a mutant with higher glutaminase free binding energy was selected for further studies. Additionally, the MD simulation and QM-MM computation of wild type (WT) were employed and the selected mutated ASNase were analyzed and discussed. Our data showed that V27T is a good candidate to reduction the glutaminase activity, while has no remarkable effect on asparaginase activity of the enzyme. The simulation analysis revealed that V27T mutant is more stable than WT and mutant simulation was successful completely. QM-MM results confirmed the successfulness of our mutagenesis. Copyright © 2018 Elsevier Ltd. All rights reserved.

Total Quality Management (TQM), an Overview

DTIC Science & Technology

1991-09-01

Quality Management (TQM). It discusses the reasons TQM is a current growth industry, what it is, and how one implements it. It describes the basic analytical tools, statistical process control, some advanced analytical tools, tools used by process improvement teams to enhance their own operations, and action plans for making improvements. The final sections discuss assessing quality efforts and measuring the quality to knowledge

A methodology model for quality management in a general hospital.

PubMed

Stern, Z; Naveh, E

1997-01-01

A reappraisal is made of the relevance of industrial modes of quality management to the issues of medical care. Analysis of the nature of medical care, which differentiates it from the supplier-client relationships of industry, presents the main intrinsic characteristics, which create problems in application of the industrial quality management approaches to medical care. Several examples are the complexity of the relationship between the medical action and the result obtained, the client's nonacceptance of economic profitability as a value in his medical care, and customer satisfaction biased by variable standards of knowledge. The real problems unique to hospitals are addressed, and a methodology model for their quality management is offered. Included is a sample of indicator vectors, measurements of quality care, cost of medical care, quality of service, and human resources. These are based on the trilogy of planning quality, quality control, and improving quality. The conclusions confirm the inadequacy of industrial quality management approaches for medical institutions and recommend investment in formulation of appropriate concepts.

15 CFR 995.25 - Quality management system.

Code of Federal Regulations, 2010 CFR

2010-01-01

... expertise. (7) CEVAD shall conduct internal audits at planned intervals to determine whether the quality... 15 Commerce and Foreign Trade 3 2010-01-01 2010-01-01 false Quality management system. 995.25...) NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF COMMERCE QUALITY ASSURANCE AND CERTIFICATION...

40 CFR 35.2102 - Water quality management planning.

Code of Federal Regulations, 2011 CFR

2011-07-01

... ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2102 Water quality management planning. Before grant assistance can be awarded for any treatment works project, the Regional... 40 Protection of Environment 1 2011-07-01 2011-07-01 false Water quality management planning. 35...

Managing quality and compliance.

PubMed

McNeil, Alice; Koppel, Carl

2015-01-01

Critical care nurses assume vital roles in maintaining patient care quality. There are distinct facets to the process including standard setting, regulatory compliance, and completion of reports associated with these endeavors. Typically, multiple niche software applications are required and user interfaces are varied and complex. Although there are distinct quality indicators that must be tracked as well as a list of serious or sentinel events that must be documented and reported, nurses may not know the precise steps to ensure that information is properly documented and actually reaches the proper authorities for further investigation and follow-up actions. Technology advances have permitted the evolution of a singular software platform, capable of monitoring quality indicators and managing all facets of reporting associated with regulatory compliance.

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

NASA Astrophysics Data System (ADS)

Marcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolás O.; Morzan, Uriel N.; Estrin, Dario A.; González Lebrero, Mariano C.; Scherlis, Damián A.

2018-03-01

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

[Comprehensive quality management in hospitals--experience and recommendations].

PubMed

Schubert, H J

1999-03-01

Total quality management concepts, increasingly being introduced into hospitals, offer opportunities for integrative leadership concepts because of their multidimensional character viewed from the aspects of results and from the standpoint of organisational design. Customized for leadership and organisation of hospitals in Germany, questions of introduction strategies as well as recommendations for the integration of total quality understanding into the daily practice of management and employees are discussed. The active support of top and middle management and a combination of radical change in selected problem areas and continual incremental improvements on a broad base have been proven as significant factors for the success in the introductory phase. For a lasting integration of the principles of a comprehensive quality management concept in a hospital, it will be necessary to carry out regularly relevant measurements of success. The results become an important part of agreements with management.

Total Quality Management Office for Contracting Integrity Implementation Plan

DTIC Science & Technology

1989-07-01

REPORT______ANDDATESCOVERED 4. TITLE AND SUBTITLE S. FUNDING NUMBERS Total Quality Management Office for Contracting Integrity Implementatiun Plan 6. AUTHOR(S) 7...01-280-5500 Standard Form 298 (Rev. 2-89) P’,croed 1:, ANSI Std 3J9-16 29d. 102 4 TOTAL QUALITY MANAGEMENT OFFICE FOR CONTRACTING INTEGRITY...IMPLEMENTATION PLAN According to the Total Quality Management (TQM) Master Plan, each PSE head, supported by Working Groups, will implement the HQ DLA Master

E-Service Quality Management

ERIC Educational Resources Information Center

Batagan, Lorena; Pocovnicu, Adrian; Capisizu, Sergiu

2009-01-01

A characteristic of today's society is the increasing use of modern information and communication technologies in all areas. Computer applications, called e-services, are being developed to provide efficient access to services, electronically. Quality management systems are needed to provide a consistent way to select, evaluate, prioritize and…

Quality-Oriented Management of Educational Innovation at Madrasah Ibtidaiyah

ERIC Educational Resources Information Center

Sofanudin, Aji; Rokhman, Fathur; Wasino; Rusdarti

2016-01-01

This study aims to explore the quality-oriented management of educational innovation at Madrasah Ibtidaiyah. Quality-Oriented Management of Educational Innovation is the process of managing new resources (ideas, practices, objects, methods) in the field of education to achieve educational goals or solve the problem of education. New ideas,…

DPSC (Defense Personnel Support Center) Total Quality Management Master Plan

DTIC Science & Technology

1989-07-01

SUBTITLE 5. FUNDING NUMBERS DPSC Total Quality Management Master Plan 6. AUTHOR(S) 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) B. PERFORMING...quality supported solider, sailor, airman and marine. % j cl 1 14. SUBJECT TERMS I 1S. NUMBER OF PAGES TQM (Total Quality Management ), Continuous...THE COMMANDER ON TOTAL QUALITY MANAGEMENT i SECTION I INTRODUCTION 1 II CONCEPTS 6 TQM Basics 7 Continuous Process Improvement 7 DoD TQM Philosophy 9

Solvent electronic polarization effects on a charge transfer excitation studied by the mean-field QM/MM method

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

Nakano, Hiroshi; Elements Strategy Initiative for Catalysts and Batteries, Kyoto University, Kyoto 615-8245

2015-12-31

Electronic polarization effects of a medium can have a significant impact on a chemical reaction in condensed phases. We discuss the effects on the charge transfer excitation of a chromophore, N,N-dimethyl-4-nitroaniline, in various solvents using the mean-field QM/MM method with a polarizable force field. The results show that the explicit consideration of the solvent electronic polarization effects is important especially for a solvent with a low dielectric constant when we study the solvatochromism of the chromophore.

40 CFR 35.2102 - Water quality management planning.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 1 2013-07-01 2013-07-01 false Water quality management planning. 35.2102 Section 35.2102 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2102 Water quality management planning. Before grant...

Managing Air Quality - Emissions Inventories

EPA Pesticide Factsheets

This page describes the role of emission inventories in the air quality management process, a description of how emission inventories are developed, and where U.S. emission inventory information can be found.

Hoshin Kanri: a technique for strategic quality management.

PubMed

Tennant, C; Roberts, P A

2000-01-01

This paper describes a technique for Strategic Quality Management (SQM), known as Hoshin Kanri, which has been operated as a management system in many Japanese companies since the 1960s. It represents a core aspect of Japanese companies' management systems, and is stated as: the means by which the overall control system and Total Quality Management (TQM) are deployed. Hoshin Kanri is not particularly unique in its concept of establishing and tracking individual goals and objectives, but the manner in which the objectives and the means to achieve them are developed and deployed is. The problem with applying the concept of Strategic Quality Management (SQM) using Hoshin Kanri, is that it can tend to challenge the traditional authoritarian strategic planning models, which have become the paradigms of modern business. Yet Hoshin Kanri provides an appropriate tool for declaration of the strategic vision for the business while integrating goals and targets in a single holistic model. There have been various adaptations of Hoshin Kanri to align the technique to Western thinking and management approaches, yet outside Japan its significance has gone largely unreported. It is proposed that Hoshin Kanri is an effective methodology for SQM, which has a number of benefits over the more conventional planning techniques. The benefits of Hoshin Kanri as a tool for Strategic Quality Management (SQM) compared to conventional planning systems include: integration of strategic objectives with tactical daily management, the application of the plan-do-check-act cycle to business process management, parallel planning and execution methodology, company wide approach, improvements in communication, increased consensus and buy-in to goal setting, and cross-functional-management integration.

Quality Management Plan for EPA Region 1

EPA Pesticide Factsheets

The QMP describes policies, procedures & management systems within EPA NE that govern quality assurance & quality control activities supporting the transparency & scientific defensibility of environmental data collected, used & disseminated by the Region.

Disease Management: The Need for a Focus on Broader Self-Management Abilities and Quality of Life

PubMed Central

Nieboer, Anna Petra

2015-01-01

Abstract The study objective was to investigate long-term effects of disease management programs (DMPs) on (1) health behaviors (smoking, physical exercise); (2) self-management abilities (self-efficacy, investment behavior, initiative taking); and (3) physical and mental quality of life among chronically ill patients. The study also examined whether (changes in) health behaviors and self-management abilities predicted quality of life. Questionnaires were sent to all 5076 patients participating in 18 Dutch DMPs in 2010 (T0; 2676 [53%] respondents). Two years later (T1), questionnaires were sent to 4350 patients still participating in DMPs (1722 [40%] respondents). Structured interviews were held with the 18 DMP project leaders. DMP implementation improved patients' health behavior and physical quality of life, but mental quality of life and self-management abilities declined over time. Changes in patients' investment behavior predicted physical quality of life at T1 (P<.001); physical activity, investment behavior (both P<.05), and self-efficacy (P<.01) at T0, and changes in self-efficacy and investment behavior (both P<.001) predicted patients' mental quality of life at T1. The long-term benefits of these DMPs include successful improvement of chronically ill patients' health behaviors and physical quality of life. However, these programs were not able to improve or maintain broader self-management abilities or mental quality of life, highlighting the need to focus on these abilities and overall quality of life. As coproducers of care, patients should be stimulated and enabled to manage their health and quality of life. (Population Health Management 2015;18:246–255) PMID:25607246

Responsibility of University and College Staff for Higher Education Quality Management

ERIC Educational Resources Information Center

Valiuskeviciute, Audrone; Ziogeviciute, Areta

2006-01-01

The article analyses the issue of indefiniteness of higher education quality management as a specific area of quality management. It analyses the participation of staff in the development of quality culture. It investigates the perceptions of university and college staff of their responsibilities to participate in quality management. On the basis…

[The organization of system of quality management in large multitype hospital].

PubMed

Taĭts, B M; Krichmar, G N; Stvolinskiĭ, I Iu; Grandilevskaia, O L

2013-01-01

The article presents the characteristics and assessment of functioning of model of quality management in large multitype hospital. The results of work of the municipal hospital of Saint Venerable martyr Elizabeth of St Petersburg concerning the implementation of system of quality management in 2001-2011 of the foundation of principles of total quality management of medical service and principles of quality management according international standards ISO and their Russian analogues.

40 CFR 35.2023 - Water quality management planning.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 1 2013-07-01 2013-07-01 false Water quality management planning. 35.2023 Section 35.2023 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works § 35.2023 Water quality management planning. (a) From funds...

Total Quality Management and Media Services: The Deming Method.

ERIC Educational Resources Information Center

Richie, Mark L.

1992-01-01

W. Edwards Deming built a 40-year record of quality management in Japan known as Total Quality Management (TQM). His 14 points require a change in the belief system of managers and media directors, but their implementation in government agencies and schools will produce increased time for better services, better communications, and new programs.…

From the traditional concept of safety management to safety integrated with quality.

PubMed

García Herrero, Susana; Mariscal Saldaña, Miguel Angel; Manzanedo del Campo, Miguel Angel; Ritzel, Dale O

2002-01-01

This editorial reviews the evolution of the concepts of safety and quality that have been used in the traditional workplace. The traditional programs of safety are explored showing strengths and weaknesses. The concept of quality management is also viewed. Safety management and quality management principles, stages, and measurement are highlighted. The concepts of quality and safety guarantee are assessed. Total Quality Management concepts are reviewed and applied to safety quality. Total safety management principles are discussed. Finally, an analysis of the relationship between quality and safety from data collected from a company in Spain is presented.

Total Quality Management Seminar.

ERIC Educational Resources Information Center

Massachusetts Career Development Inst., Springfield.

This booklet is one of six texts from a workplace literacy curriculum designed to assist learners in facing the increased demands of the workplace. The booklet contains seven sections that cover the following topics: (1) meaning of total quality management (TQM); (2) the customer; (3) the organization's culture; (4) comparison of management…

TQM - Total Quality Management (Bibliography)

DTIC Science & Technology

1990-05-01

ISBN: 0-941893-00-6 Price: $27.00 NAVSWC Library Call No: TS156 S358 GUIDE TO OUALITY CONTROL Author: Ishikawa , Kaoru Publisher: Asian Productivity...teachings of Juran, Deming, Feigenbaum, Crosby, Taguchi, Shewhart, Ishikawa , and others. 19 OUT OF BEDLAM: MANAGEMENT BY QUALITY LEADERSHIP Author...Price: $60.00 WHAT IS TOTAL QUALITY CONTROL? THE JAPANESE WAY Author. Ishikawa , K oru Publisher: Prentice Hall Date: 1985 Pagination: 215pp ISBN: 0-13

QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole

NASA Astrophysics Data System (ADS)

Liu, Xiang-Yang; Fang, Ye-Guang; Xie, Bin-Bin; Fang, Wei-Hai; Cui, Ganglong

2017-06-01

The photoinduced rearrangement reaction mechanism of 1,2,3-thiadiazole remains experimentally elusive. Two possible mechanisms have been proposed to date. The first is a stepwise mechanism via a thiocarbene intermediate; the second is an excited-state concerted rearrangement mechanism. Herein we have adopted both the electronic structure calculations and nonadiabatic dynamics simulations to study the photoinduced rearrangement reactions of 1,2,3-thiadiazole in the S2, S1, and S0 states in solution. On the basis of QM(CASPT2)/MM [quantum mechanics(complete active space self-consistent field second-order perturbation theory)/molecular mechanics] calculations, we have found that (1) the thiocarbene intermediate is not stable; thus, the stepwise mechanism should be unfavorable; (2) the excited-state decay from the S2 via S1 to S0 state is ultrafast and completed within ca. 200 fs; therefore, both the S2 and S1 states should not have a long enough time for the excited-state rearrangements. Instead, we have computationally proposed a modified photoinduced rearrangement mechanism. Upon irradiation, the S2 state is first populated (114.0 kcal/mol), followed by an ultrafast S2 → S1 → S0 excited-state decay along the S-N bond fission, which eventually leads to a very "hot" intermediate with the S-N bond broken (18.3 kcal/mol). Then, thermal rearrangements to thioketene, thiirene, and ethynethiol occur in a concerted asynchronous way. This mechanistic scenario has been verified by full-dimensional trajectory-based nonadiabatic dynamics simulations at the QM(CASPT2)/MM level. Finally, our present computational work provides experimentally interesting mechanistic insights into the photoinduced rearrangement reactions of cyclic and acyclic diazo compounds.

Total Quality Management in Information Services. Information Services Management Series.

ERIC Educational Resources Information Center

St. Clair, Guy

Information services managers have a responsibility to provide the best information delivery possible. The basic principles of total quality management can be used by information professionals to help justify library funding through the creation of an environment where customer-patron satisfaction is paramount. This book reveals how to apply the…

Checklist for Reviewing EPA Quality Management Plans

EPA Pesticide Factsheets

This checklist will be used to review the Quality Management Plans (QMPs) that are submitted to the Quality Staff of the Office of Environmental Information (OEI) for Agency review under EPA Order 5360.1 A2.

The experimental and theoretical QM/MM study of interaction of chloridazon herbicide with ds-DNA

NASA Astrophysics Data System (ADS)

Ahmadi, F.; Jamali, N.; Jahangard-Yekta, S.; Jafari, B.; Nouri, S.; Najafi, F.; Rahimi-Nasrabadi, M.

2011-09-01

We report a multispectroscopic, voltammetric and theoretical hybrid of QM/MM study of the interaction between double-stranded DNA containing both adenine-thymine and guanine-cytosine alternating sequences and chloridazon (CHL) herbicide. The electrochemical behavior of CHL was studied by cyclic voltammetry on HMDE, and the interaction of ds-DNA with CHL was investigated by both cathodic differential pulse voltammetry (CDPV) at a hanging mercury drop electrode (HMDE) and anodic differential pulse voltammetry (ADPV) at a glassy carbon electrode (GCE). The constant bonding of CHL-DNA complex that was obtained by UV/vis, CDPV and ADPV was 2.1 × 10 4, 5.1 × 10 4 and 2.6 × 10 4, respectively. The competition fluorescence studies revealed that the CHL quenches the fluorescence of DNA-ethidium bromide complex significantly and the apparent Stern-Volmer quenching constant has been estimated to be 1.71 × 10 4. Thermal denaturation study of DNA with CHL revealed the Δ Tm of 8.0 ± 0.2 °C. Thermodynamic parameters, i.e., enthalpy (Δ H), entropy (Δ S°), and Gibbs free energy (Δ G) were 98.45 kJ mol -1, 406.3 J mol -1 and -22.627 kJ mol -1, respectively. The ONIOM, based on the hybridization of QM/MM (DFT, 6.31++G(d,p)/UFF) methodology, was also performed using Gaussian 2003 package. The results revealed that the interaction is base sequence dependent, and the CHL has more interaction with ds-DNA via the GC base sequence. The results revealed that CHL may have an interaction with ds-DNA via the intercalation mode.

Quality Management Systems Implementation Compared With Organizational Maturity in Hospital.

PubMed

Moradi, Tayebeh; Jafari, Mehdi; Maleki, Mohammad Reza; Naghdi, Seyran; Ghiasvand, Hesam

2015-07-27

A quality management system can provide a framework for continuous improvement in order to increase the probability of customers and other stakeholders' satisfaction. The test maturity model helps organizations to assess the degree of maturity in implementing effective and sustained quality management systems; plan based on the current realities of the organization and prioritize their improvement programs. We aim to investigate and compare the level of organizational maturity in hospitals with the status of quality management systems implementation. This analytical cross sectional study was conducted among hospital administrators and quality experts working in hospitals with over 200 beds located in Tehran. In the first step, 32 hospitals were selected and then 96 employees working in the selected hospitals were studied. The data were gathered using the implementation checklist of quality management systems and the organization maturity questionnaire derived from ISO 10014. The content validity was calculated using Lawshe method and the reliability was estimated using test - retest method and calculation of Cronbach's alpha coefficient. The descriptive and inferential statistics were used to analyze the data using SPSS 18 software. According to the table, the mean score of organizational maturity among hospitals in the first stage of quality management systems implementation was equal to those in the third stage and hypothesis was rejected (p-value = 0.093). In general, there is no significant difference in the organizational maturity between the first and third level hospitals (in terms of implementation of quality management systems). Overall, the findings of the study show that there is no significant difference in the organizational maturity between the hospitals in different levels of the quality management systems implementation and in fact, the maturity of the organizations cannot be attributed to the implementation of such systems. As a result, hospitals

Quality Management Systems Implementation Compared With Organizational Maturity in Hospital

PubMed Central

Moradi, Tayebeh; Jafari, Mehdi; Maleki, Mohammad Reza; Naghdi, Seyran; Ghiyasvand, Hesam

2016-01-01

Background: A quality management system can provide a framework for continuous improvement in order to increase the probability of customers and other stakeholders’ satisfaction. The test maturity model helps organizations to assess the degree of maturity in implementing effective and sustained quality management systems; plan based on the current realities of the organization and prioritize their improvement programs. Objectives: We aim to investigate and compare the level of organizational maturity in hospitals with the status of quality management systems implementation. Materials and Methods: This analytical cross sectional study was conducted among hospital administrators and quality experts working in hospitals with over 200 beds located in Tehran. In the first step, 32 hospitals were selected and then 96 employees working in the selected hospitals were studied. The data were gathered using the implementation checklist of quality management systems and the organization maturity questionnaire derived from ISO 10014. The content validity was calculated using Lawshe method and the reliability was estimated using test - retest method and calculation of Cronbach's alpha coefficient. The descriptive and inferential statistics were used to analyze the data using SPSS 18 software. Results: According to the table, the mean score of organizational maturity among hospitals in the first stage of quality management systems implementation was equal to those in the third stage and hypothesis was rejected (p-value = 0.093). In general, there is no significant difference in the organizational maturity between the first and third level hospitals (in terms of implementation of quality management systems). Conclusions: Overall, the findings of the study show that there is no significant difference in the organizational maturity between the hospitals in different levels of the quality management systems implementation and in fact, the maturity of the organizations cannot be

Determinants of quality management systems implementation in hospitals.

PubMed

Wardhani, Viera; Utarini, Adi; van Dijk, Jitse Pieter; Post, Doeke; Groothoff, Johan Willem

2009-03-01

To identify the problems and facilitating factors in the implementation of quality management system (QMS) in hospitals through a systematic review. A search strategy was performed on the Medline database for articles written in English published between 1992 and early 2006. Using the thesaurus terms 'Total Quality Management' and 'Quality Assurance Health Care', combined with the term 'hospital' and 'implement*', we identified 533 publications. The screening process was based on empirical articles describing organization-wide QMS implementation. Fourteen empirical articles fulfilled the inclusion criteria and were reviewed in this paper. An organization culture emphasizing standards and values associated with affiliation, teamwork and innovation, assumption of change and risk taking, play as the key success factor in QMS implementation. This culture needs to be supported by sufficient technical competence to apply a scientific problem-solving approach. A clear distribution of QMS function within the organizational structure is more important than establishing a formal quality structure. In addition to management leadership, physician involvement also plays an important role in implementing QMS. Six supporting and limiting factors determining QMS implementation are identified in this review. These are the organization culture, design, leadership for quality, physician involvement, quality structure and technical competence.

The development of effects-based air quality management regimes

NASA Astrophysics Data System (ADS)

Longhurst, J. W. S.; Irwin, J. G.; Chatterton, T. J.; Hayes, E. T.; Leksmono, N. S.; Symons, J. K.

This paper considers the evolution of attempts to control and manage air pollution, principally but not exclusively focussing upon the challenge of managing air pollution in urban environments. The development and implementation of a range of air pollution control measures are considered. Initially the measures implemented primarily addressed point sources, a small number of fuel types and a limited number of pollutants. The adequacy of such a source-control approach is assessed within the context of a changing and challenging air pollution climate. An assessment of air quality management in the United Kingdom over a 50-year timeframe exemplifies the range of issues and challenges in contemporary air quality management. The need for new approaches is explored and the development and implementation of an effects-based, risk management system for air quality regulation is evaluated.

Disease Management: The Need for a Focus on Broader Self-Management Abilities and Quality of Life.

PubMed

Cramm, Jane Murray; Nieboer, Anna Petra

2015-08-01

The study objective was to investigate long-term effects of disease management programs (DMPs) on (1) health behaviors (smoking, physical exercise); (2) self-management abilities (self-efficacy, investment behavior, initiative taking); and (3) physical and mental quality of life among chronically ill patients. The study also examined whether (changes in) health behaviors and self-management abilities predicted quality of life. Questionnaires were sent to all 5076 patients participating in 18 Dutch DMPs in 2010 (T0; 2676 [53%] respondents). Two years later (T1), questionnaires were sent to 4350 patients still participating in DMPs (1722 [40%] respondents). Structured interviews were held with the 18 DMP project leaders. DMP implementation improved patients' health behavior and physical quality of life, but mental quality of life and self-management abilities declined over time. Changes in patients' investment behavior predicted physical quality of life at T1 (P<.001); physical activity, investment behavior (both P<.05), and self-efficacy (P<.01) at T0, and changes in self-efficacy and investment behavior (both P<.001) predicted patients' mental quality of life at T1. The long-term benefits of these DMPs include successful improvement of chronically ill patients' health behaviors and physical quality of life. However, these programs were not able to improve or maintain broader self-management abilities or mental quality of life, highlighting the need to focus on these abilities and overall quality of life. As coproducers of care, patients should be stimulated and enabled to manage their health and quality of life.

[Process-oriented quality management in the hospital].

PubMed

Wolters, H G

1998-03-01

Procedures and experiences concerning the implementation of quality management in a midsize hospital with 6 medical disciplines are described. Quality of infrastructure was checked with lists and the quality of medical performance assessed by means of standardized numerical audit with all professional groups. Weaknesses were identified by comparing the result to each quality indicator with target standards. As examples, causal relations and consequences of deficiencies in clinical care documentation, scheme of preoperative diagnosis, co-ordination of surgical procedures and handling of complications are given in more detail. Obstacles were rated depending on frequency and risk potential, sometimes cost effectiveness. Members of all professional groups and departments involved participated in trouble solving teams to which external expert assistance was provided. For example, interventions leading to improved co-ordination of surgical activities and their impacts are specified. Improving systematically the quality of clinical procedures is one gateway to establish quality management in hospitals continuously and thoroughly becoming an integrated part of the corporate culture. Investment of resources is necessary but justified by midrange benefits.

"Power quality system," a new system of quality management for globalization: towards innovation and competitive advantages.

PubMed

Abdul-Rahman, H; Berawi, M A

Knowledge Management (KM) addresses the critical issues of organizational adoption, survival and competence in the face of an increasingly changing environment. KM embodies organizational processes that seek a synergistic combination of the data and information processing capabilities of information and communication technologies (ICT), and the creative and innovative capacity of human beings to improve ICT In that role, knowledge management will improve quality management and avoid or minimize losses and weakness that usually come from poor performance as well as increase the competitive level of the company and its ability to survive in the global marketplace. To achieve quality, all parties including the clients, company consultants, contractors, entrepreneurs, suppliers, and the governing bodies (i.e., all involved stake-holders) need to collaborate and commit to achieving quality. The design based organizations in major business and construction companies have to be quality driven to support healthy growth in today's competitive market. In the march towards vision 2020 and globalization (i.e., the one world community) of many companies, their design based organizations need to have superior quality management and knowledge management to anticipate changes. The implementation of a quality system such as the ISO 9000 Standards, Total Quality Management, or Quality Function Deployment (QFD) focuses the company's resources towards achieving faster and better results in the global market with less cost. To anticipate the needs of the marketplace and clients as the world and technology change, a new system, which we call Power Quality System (PQS), has been designed. PQS is a combination of information and communication technologies (ICT) and the creative and innovative capacity of human beings to meet the challenges of the new world business and to develop high quality products.

Reverse quality management: developing evidence-based best practices in health emergency management.

PubMed

Lynch, Tim; Cox, Paul

2006-01-01

The British Columbia Ministry of Health's Framework for Core Functions in Public Health was the catalyst that inspired this review of best practices in health emergency management. The fieldwork was conducted in the fall of 2005 between hurricane Katrina and the South Asia earthquake. These tragedies, shown on 24/7 television news channels, provided an eyewitness account of disaster management, or lack of it, in our global village world. It is not enough to just have best practices in place. There has to be a governance structure that can be held accountable. This review of best practices lists actions in support of an emergency preparedness culture at the management, executive, and corporate/governance levels of the organization. The methodology adopted a future quality management approach of the emergency management process to identify the corresponding performance indictors that correlated with practices or sets of practices. Identifying best practice performance indictors needed to conduct a future quality management audit is described as reverse quality management. Best practices cannot be assessed as stand-alone criteria; they are influenced by organizational culture. The defining of best practices was influenced by doubt about defining a practice it is hoped will never be performed, medical staff involvement, leadership, and an appreciation of the resources required and how they need to be managed. Best practice benchmarks are seen as being related more to "measures" of performance defined locally and agreed on by 2 or more parties rather than to achieving industrial standards. Relating practices to performance indicators and then to benchmarks resulted in the development of a Health Emergency Management Best Practices Matrix that lists specific practice in the different phases of emergency management.

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.

PubMed

Lodola, Alessio; Mor, Marco; Sirirak, Jitnapa; Mulholland, Adrian J

2009-04-01

FAAH (fatty acid amide hydrolase) is a promising target for the treatment of several central nervous system and peripheral disorders. Combined QM/MM (quantum mechanics/molecular mechanics) calculations have elucidated the role of its unusual catalytic triad in the hydrolysis of oleamide and oleoylmethyl ester substrates, and have identified the productive inhibitor-binding orientation for the carbamoylating compound URB524. These are potentially crucial insights for designing new covalent inhibitors of this drug target.

Air quality risk management.

PubMed

Williams, Martin L

2008-01-01

Rather than attempt to provide a comprehensive account of air quality risk assessment, as might be found in a textbook or manual, this article discusses some issues that are of current importance in the United Kingdom and the rest of Europe, with special emphasis on risk assessment in the context of policy formulation, and emerging scientific knowledge. There are two pollutants of particular concern and that both pose challenges for risk assessment and policy, and they are particulate matter (PM) and ozone. The article describes some issues for health risk assessment and finally some forward-looking suggestions for future approaches to air quality management.

Development of risk-based air quality management strategies under impacts of climate change.

PubMed

Liao, Kuo-Jen; Amar, Praveen; Tagaris, Efthimios; Russell, Armistead G

2012-05-01

Climate change is forecast to adversely affect air quality through perturbations in meteorological conditions, photochemical reactions, and precursor emissions. To protect the environment and human health from air pollution, there is an increasing recognition of the necessity of developing effective air quality management strategies under the impacts of climate change. This paper presents a framework for developing risk-based air quality management strategies that can help policy makers improve their decision-making processes in response to current and future climate change about 30-50 years from now. Development of air quality management strategies under the impacts of climate change is fundamentally a risk assessment and risk management process involving four steps: (1) assessment of the impacts of climate change and associated uncertainties; (2) determination of air quality targets; (3) selections of potential air quality management options; and (4) identification of preferred air quality management strategies that minimize control costs, maximize benefits, or limit the adverse effects of climate change on air quality when considering the scarcity of resources. The main challenge relates to the level of uncertainties associated with climate change forecasts and advancements in future control measures, since they will significantly affect the risk assessment results and development of effective air quality management plans. The concept presented in this paper can help decision makers make appropriate responses to climate change, since it provides an integrated approach for climate risk assessment and management when developing air quality management strategies. Development of climate-responsive air quality management strategies is fundamentally a risk assessment and risk management process. The risk assessment process includes quantification of climate change impacts on air quality and associated uncertainties. Risk management for air quality under the impacts of

[Introduction of a quality management system compliant with DIN EN 9001:2000 in a university department of nuclear medicine].

PubMed

Jansen-Schmidt, V; Paschen, U; Kröger, S; Bohuslavizki, K H; Clausen, M

2001-12-01

In 1995, the management of the University Clinic Hamburg-Eppendorf proposed to establish a total quality assurance (QA) system. A revised QA-system has been introduced stepwise in the department of nuclear medicine since 1997, and certification was achieved in accordance with DIN EN ISO 9001:2000 on February 14, 2001. The QA-handbook is divided into two parts. The first part contains operational (diagnostic and therapeutic) procedures in so-called standard operating procedures (SOP). They describe the indication of procedures as well as the competences and time necessary in a standardized manner. Up to now, more than 70 SOPs have been written as a collaborative approach between technicians and physicians during daily clinical routine after analysing and discussing the procedures. Thus, the results were more clearly defined processes and more satisfied employees. The second part consists of general rules and directions concerning the security of work and equipment as well as radiation protection tasks, hygiene etc. as it is required by the law. This part was written predominantly by the management of the department of nuclear-medicine and the QA-coordinator. Detailed information for the patients, documentation of the work-flows as well as the medical report was adopted to the QM-system. Although in the introduction phase of a QA-system a vast amount of time is necessary, some months later a surplus for the clinical workday will become available. The well defined relations of competences and procedures will result in a gain of time, a reduction of costs and a help to ensure the legal demands. Last but not least, the QA-system simply helps to build up confidence and acceptance both by the patients and the referring physicians.

Approximation solution of Schrodinger equation for Q-deformed Rosen-Morse using supersymmetry quantum mechanics (SUSY QM)

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

Alemgadmi, Khaled I. K., E-mail: azozkied@yahoo.com; Suparmi; Cari

2015-09-30

The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.

Total Quality Management and Organizational Behavior Management: An Integration for Continual Improvement.

ERIC Educational Resources Information Center

Mawhinney, Thomas C.

1992-01-01

The history and main features of organizational behavior management (OBM) are compared and integrated with those of total quality management (TQM), with emphasis on W.E. Deming's 14 points and OBM's operant-based approach to performance management. Interventions combining OBM, TQM, and statistical process control are recommended. (DB)

Managing recreation areas for quality user experiences: a theoretical framework

Treesearch

Thomas A. More; Gregory J. Buhyoff

1979-01-01

The production of opportunities for high-quality visitor experiences is a basic goal of recreation management. Recreation quality can be interpreted using concepts from psychological field theory to relate emotion to the strength of motivation. Applications to on-site management for recreation quality and use regulation are suggested.

Improving the accuracy of total quality management instruments.

PubMed

Bechtel, G A; Wood, D

1996-03-01

Total quality management (TQM) instruments are essential tools in defining concepts identified in an Ishikawa or ¿cause-and-effect¿ diagram. Collecting meaningful and accurate data using TQM instruments is imperative if productivity and quality of care are to be enhanced. This article provides managers with techniques and guidelines that will enhance the reliability and validity of TQM instruments, thereby promoting organization efficiency and customer satisfaction.

40 CFR 35.925-2 - Water quality management plans and agencies.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Water quality management plans and... Water Act § 35.925-2 Water quality management plans and agencies. That the project is consistent with any applicable water quality management (WQM) plan approved under section 208 or section 303(e) of the...

Development of Innovative Business Model of Modern Manager's Qualities

ERIC Educational Resources Information Center

Yashkova, Elena V.; Sineva, Nadezda L.; Shkunova, Angelika A.; Bystrova, Natalia V.; Smirnova, Zhanna V.; Kolosova, Tatyana V.

2016-01-01

The paper defines a complex of manager's qualities based on theoretical and methodological analysis and synthesis methods, available national and world literature, research papers and publications. The complex approach methodology was used, which provides an innovative view of the development of modern manager's qualities. The methodological…

QM and QM/MM Studies on Excited-State Relaxation Mechanisms of Unnatural Bases in Vacuo and Base Pairs in DNA.

PubMed

Wang, Qian; Xie, Xiao-Ying; Han, Juan; Cui, Ganglong

2017-11-22

Semisynthetic alphabet can potentially increase the genetic information stored in DNA through the formation of unusual base pairs such as d5SICS:dNaM. However, recent experiments show that near-visible-light irradiation on the d5SICS and dNaM chromophores could lead to genetic mutations and damages. Until now, their photophysical mechanisms remain elusive. Herein, we have employed MS-CASPT2//CASSCF and QM(MS-CASPT2//CASSCF)/MM methods to explore the spectroscopic properties and excited-state relaxation mechanisms of d5SICS, dNaM, and d5SICS:dNaM in DNA. We have found that (1) the S 2 state of d5SICS, the S 1 state of dNaM, and the S 2 state of d5SICS:dNaM are initially populated upon near-visible-light irradiation and (2) for d5SICS and d5SICS:dNaM, there are several parallel relaxation pathways to populate the lowest triplet state, but for dNaM, a main relaxation pathway is uncovered. Moreover, we have found that the excited-state relaxation mechanism of d5SICS:dNaM in DNA is similar to that of the isolated d5SICS chromophore. These mechanistic insights contribute to the understanding of photophysics and photochemistry of unusual base pairs and to the design of better semisynthetic genetic alphabet.

Source Emissions in Multipollutant Air Quality Management

EPA Science Inventory

Human activities and natural processes that emit pollutants into the ambient atmosphere are the underlying cause of all air quality problems. In a technical sense, we refer to these activities and processes as pollutant sources. Although air quality management is usually concerne...

NASA total quality management 1989 accomplishments report

NASA Technical Reports Server (NTRS)

Tai, Betty P. (Editor); Stewart, Lynne M. (Editor)

1990-01-01

NASA and contractor employees achieved many notable improvements in 1989. The highlights of those improvements, described in this seventh annual Accomplishments Report, demonstrate that the people who support NASA's activities are getting more involved in quality and continuous improvement efforts. Their gains solidly support NASA's and this Nation's goal to remain a leader in space exploration and in world-wide market competition, and, when communicated to others through avenues such as this report, foster improvement efforts across government and industry. The principles in practice which led to these process refinements are important cultural elements to any organization's productivity and quality efforts. The categories in this report reflect NASA principles set forth in the 1980's and are more commonly known today as Total Quality Management (TQM): top management leadership and support; strategic planning; focus on the customer; employee training and recognition; employee empowerment and teamwork; measurement and analysis; and quality assurance.

Analysis of air quality management with emphasis on transportation sources

NASA Technical Reports Server (NTRS)

English, T. D.; Divita, E.; Lees, L.

1980-01-01

The current environment and practices of air quality management were examined for three regions: Denver, Phoenix, and the South Coast Air Basin of California. These regions were chosen because the majority of their air pollution emissions are related to mobile sources. The impact of auto exhaust on the air quality management process is characterized and assessed. An examination of the uncertainties in air pollutant measurements, emission inventories, meteorological parameters, atmospheric chemistry, and air quality simulation models is performed. The implications of these uncertainties to current air quality management practices is discussed. A set of corrective actions are recommended to reduce these uncertainties.

Performance measurement: integrating quality management and activity-based cost management.

PubMed

McKeon, T

1996-04-01

The development of an activity-based management system provides a framework for developing performance measures integral to quality and cost management. Performance measures that cross operational boundaries and embrace core processes provide a mechanism to evaluate operational results related to strategic intention and internal and external customers. The author discusses this measurement process that allows managers to evaluate where they are and where they want to be, and to set a course of action that closes the gap between the two.

SPECTRAL PROPERTIES OF LARGE GRADUAL SOLAR ENERGETIC PARTICLE EVENTS. II. SYSTEMATIC Q/M DEPENDENCE OF HEAVY ION SPECTRAL BREAKS

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

Desai, M. I.; Dayeh, M. A.; Ebert, R. W.

2016-09-10

We fit ∼0.1–500 MeV nucleon{sup −1} H–Fe spectra in 46 large solar energetic particle (SEP) events with the double power-law Band function to obtain a normalization constant, low- and high-energy parameters γ {sub a} and γ {sub b}, and break energy E {sub B}, and derive the low-energy spectral slope γ {sub 1}. We find that: (1) γ {sub a}, γ {sub 1}, and γ {sub b} are species-independent and the spectra steepen with increasing energy; (2) E {sub B} decreases systematically with decreasing Q/M scaling as (Q/M){sup α}; (3) α varies between ∼0.2–3 and is well correlated with themore » ∼0.16–0.23 MeV nucleon{sup −1} Fe/O; (4) in most events, α < 1.4, γ {sub b}– γ {sub a} > 3, and O E {sub B} increases with γ {sub b}– γ {sub a}; and (5) in many extreme events (associated with faster coronal mass ejections (CMEs) and GLEs), Fe/O and {sup 3}He/{sup 4}He ratios are enriched, α ≥ 1.4, γ {sub b}– γ {sub a} < 3, and E {sub B} decreases with γ {sub b}– γ {sub a}. The species-independence of γ {sub a}, γ {sub 1}, and γ {sub b} and the Q/M dependence of E {sub B} within an event and the α values suggest that double power-law SEP spectra occur due to diffusive acceleration by near-Sun CME shocks rather than scattering in interplanetary turbulence. Using γ {sub 1}, we infer that the average compression ratio for 33 near-Sun CME shocks is 2.49 ± 0.08. In most events, the Q/M dependence of E {sub B} is consistent with the equal diffusion coefficient condition and the variability in α is driven by differences in the near-shock wave intensity spectra, which are flatter than the Kolmogorov turbulence spectrum but weaker than the spectra for extreme events. In contrast, in extreme events, enhanced wave power enables faster CME shocks to accelerate impulsive suprathermal ions more efficiently than ambient coronal ions.« less

Revitalizing Space Operations through Total Quality Management

NASA Technical Reports Server (NTRS)

Baylis, William T.

1995-01-01

The purpose of this paper is to show the reader what total quality management (TQM) is and how to apply TQM in the space systems and management arena. TQM is easily understood, can be implemented in any type of business organization, and works.

Study Quality in Higher Education Institution: Philosophy and Praxeology of Management

ERIC Educational Resources Information Center

Juodaityte, Audrone

2004-01-01

This article defines total quality philosophy, its transformations and significance for study quality in higher education institution. It reveals the concepts, principles and problems of study quality management and provides overview of implementation of study quality management at today's European universities. The experience of two European…

14 CFR 60.5 - Quality management system.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 2 2014-01-01 2014-01-01 false Quality management system. 60.5 Section 60.5 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND CONTINUING QUALIFICATION AND USE § 60.5 Quality...

14 CFR 60.5 - Quality management system.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 2 2012-01-01 2012-01-01 false Quality management system. 60.5 Section 60.5 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND CONTINUING QUALIFICATION AND USE § 60.5 Quality...

14 CFR 60.5 - Quality management system.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 2 2013-01-01 2013-01-01 false Quality management system. 60.5 Section 60.5 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND CONTINUING QUALIFICATION AND USE § 60.5 Quality...

14 CFR 60.5 - Quality management system.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 2 2011-01-01 2011-01-01 false Quality management system. 60.5 Section 60.5 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND CONTINUING QUALIFICATION AND USE § 60.5 Quality...

Quality dimensions in health evaluation: manager's conceptions.

PubMed

Bosi, Maria Lúcia Magalhães; Pontes, Ricardo José Soares; Vasconcelos, Suziana Martins de

2010-04-01

To understand manager's perceptions and experiences in regards to qualitative evaluations in basic health care. A qualitative study, based on the critical interpretive approach, was performed in 2006, in the city of Fortaleza, Northeastern Brazil. The sample consisted of the group responsible for planning basic health care at the state level. In order to obtain the empirical data, the focus group technique was utilized. Two central themes emerged concerning the perceptions about quality and the dimensions of quality employed in health evaluations, which were revealed in distinct ways. The concepts of quality evaluation and qualitative evaluation did not appear clearly understood, confusing qualitative evaluation with formal quality evaluations. Likewise, the inherent multidimensionality of quality was not recognized. Despite the criticism expressed by the participants regarding the improper quantification of certain dimensions, the necessary technical skills and understanding were not observed for the approach to include the distinct dimensions of quality in the evaluation process. The conceptions of managers responsible for the planning of basic health care at the state level revealed an important disassociation from the premises of qualitative evaluation, especially those evaluations oriented by the fourth generation approach. Therefore, the model adopted by these actors for the evaluation of program and service quality did not consider their multidimensionality.

Total Quality Management of Information System for Quality Assessment of Pesantren Using Fuzzy-SERVQUAL

NASA Astrophysics Data System (ADS)

Faizah, Arbiati; Syafei, Wahyul Amien; Isnanto, R. Rizal

2018-02-01

This research proposed a model combining an approach of Total Quality Management (TQM) and Fuzzy method of Service Quality (SERVQUAL) to asses service quality. TQM implementation was as quality management orienting on customer's satisfaction by involving all stakeholders. SERVQUAL model was used to measure quality service based on five dimensions such as tangible, reliability, responsiveness, assurance, and empathy. Fuzzy set theory was to accommodate subjectivity and ambiguity of quality assessment. Input data consisted of indicator data and quality assessment aspect. Input data was, then, processed to be service quality assessment questionnaires of Pesantren by using Fuzzy method to get service quality score. This process consisted of some steps as follows : inputting dimension and questionnaire data to data base system, filling questionnaire through system, then, system calculated fuzzification, defuzzification, gap of quality expected and received by service receivers, and calculating each dimension rating showing quality refinement priority. Rating of each quality dimension was, then, displayed at dashboard system to enable users to see information. From system having been built, it could be known that tangible dimension had the highest gap, -0.399, thus it needs to be prioritized and gets evaluation and refinement action soon.

An Effective Time and Management Strategy in Quality Circles.

ERIC Educational Resources Information Center

Halverson, Don E.

Contending that participation in quality circles enhances effective time management by school administrators and teachers, this guide provides both a theoretical briefing and practical recommendations for better time management. A pre- posttest prefaces a review of basic concepts of quality circles with reference to the work of Abraham Maslow,…

Total Quality Management: Public Sector Applications for Training Programs.

ERIC Educational Resources Information Center

Davis, David S.

Total quality management (TQM) is based on the fundamental philosophy that it is always more effective to do something right the first time than it is to correct deficiencies. It seeks to improve quality and increase customer satisfaction by restructuring traditional management and organizational practices. Common characteristics of TQM include…

MANAGING INDOOR AIR QUALITY IN THE USA

EPA Science Inventory

The paper gives an overview of managing indoor air quality (IAQ) in the U.S. In contrast to outdoor air, which is regulated through various federal and state statutes, there is no unified and comprehensive governmental regulation of IAQ. Therefore, IAQ is managed through variou...

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

PubMed

Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

2016-05-12

An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.

Total Quality Management: Good Enough for Government Work

DTIC Science & Technology

1992-10-01

expectations. This monograph consists of two basic parts. The first part reviews the quality movement in the United States from the time of the industrial ... revolution up to and including strategic quality management. It will help readers understand how quality developed over the years and why particular

QM/MD studies on graphene growth from small islands on the Ni(111) surface

NASA Astrophysics Data System (ADS)

Jiao, Menggai; Song, Wei; Qian, Hu-Jun; Wang, Ying; Wu, Zhijian; Irle, Stephan; Morokuma, Keiji

2016-01-01

the nuclei to expand the size of the growing carbon network. The growth of graphene precursors is accompanied by the corresponding changes in the bonding of nickel atoms with the precipitation of subsurface carbon atoms. This is because the carbon-carbon interaction is stronger than the nickel-carbon interaction. In the case of high carbon nucleation densities, the dominant ripening mechanism depends on different growth stages. In the initial stage, the coalescence of carbon islands takes place via the Smoluchowski ripening mechanism. In the later stage the Smoluchowski ripening process is damped owing to the higher diffusion barrier of larger clusters and the restriction of movement by self-assembled nickel step edges. The cross-linking mechanism eventually takes over by the coalescence of extended polyyne chains between graphene islands. In either case, the Ostwald ripening process is not found in our molecular dynamics simulations due to the stability of carbon-carbon bonds within the islands. These investigations should be instructive to the control of graphene growth in experiments. Electronic supplementary information (ESI) available: There are two movies showing the simulation process and they are provided in separate files. Movie S1 is the evolution of QM/MD simulations of the growth of graphene from one C13 on the Ni(111) surface for trajectory D@C13. Movie S2 is the evolution of QM/MD simulations of the growth of graphene from two C13 species on the Ni(111) surface for trajectory C@2C13. Fig. S1 shows the optimized geometries of C13-G and C13-H on the Ni(111) surface. Fig. S2 is the final structures of trajectories A-J@C13 following 400 ps QM/MD simulation for the Ni(111) + C13 system. Fig. S3 is the final structures of trajectories A-J@2C13 following 350 ps QM/MD simulation for the Ni(111) + 2C13 system. Fig. S4 shows average polygonal carbon ring populations formed during graphene growth from the Ni(111) + C13 and Ni(111) + 2C13 systems. Fig. S5 shows the

The associations between organizational culture, organizational structure and quality management in European hospitals.

PubMed

Wagner, C; Mannion, R; Hammer, A; Groene, O; Arah, O A; Dersarkissian, M; Suñol, R

2014-04-01

To better understand associations between organizational culture (OC), organizational management structure (OS) and quality management in hospitals. A multi-method, multi-level, cross-sectional observational study. As part of the DUQuE project (Deepening our Understanding of Quality improvement in Europe), a random sample of 188 hospitals in 7 countries (France, Poland, Turkey, Portugal, Spain, Germany and Czech Republic) participated in a comprehensive questionnaire survey and a one-day on-site surveyor audit. Respondents for this study (n = 158) included professional quality managers and hospital trustees. Extent of implementation of quality management systems, extent of compliance with existing management procedures and implementation of clinical quality activities. Among participating hospitals, 33% had a clan culture as their dominant culture type, 26% an open and developmental culture type, 16% a hierarchical culture type and 25% a rational culture type. The culture type had no statistically significant association with the outcome measures. Some structural characteristics were associated with the development of quality management systems. The type of OC was not associated with the development of quality management in hospitals. Other factors (not culture type) are associated with the development of quality management. An OS that uses fewer protocols is associated with a less developed quality management system, whereas an OS which supports innovation in care is associated with a more developed quality management system.

Management systems, patient quality improvement, resource availability, and substance abuse treatment quality.

PubMed

Fields, Dail; Roman, Paul M; Blum, Terry C

2012-06-01

To examine the relationships among general management systems, patient-focused quality management/continuous process improvement (TQM/CPI) processes, resource availability, and multiple dimensions of substance use disorder (SUD) treatment. Data are from a nationally representative sample of 221 SUD treatment centers through the National Treatment Center Study (NTCS). The design was a cross-sectional field study using latent variable structural equation models. The key variables are management practices, TQM/continuous quality improvement (CQI) practices, resource availability, and treatment center performance. Interviews and questionnaires provided data from treatment center administrative directors and clinical directors in 2007-2008. Patient-focused TQM/CQI practices fully mediated the relationship between internal management practices and performance. The effects of TQM/CQI on performance are significantly larger for treatment centers with higher levels of staff per patient. Internal management practices may create a setting that supports implementation of specific patient-focused practices and protocols inherent to TQM/CQI processes. However, the positive effects of internal management practices on treatment center performance occur through use of specific patient-focused TQM/CPI practices and have more impact when greater amounts of supporting resources are present. © Health Research and Educational Trust.

Nurse managers' experiences in continuous quality improvement in resource-poor healthcare settings.

PubMed

Kakyo, Tracy Alexis; Xiao, Lily Dongxia

2017-06-01

Ensuring safe and quality care for patients in hospitals is an important part of a nurse manager's role. Continuous quality improvement has been identified as one approach that leads to the delivery of quality care services to patients and is widely used by nurse managers to improve patient care. Nurse managers' experiences in initiating continuous quality improvement activities in resource-poor healthcare settings remain largely unknown. Research evidence is highly demanded in these settings to address disease burden and evidence-based practice. This interpretive qualitative study was conducted to gain an understanding of nurse managers' Continuous Quality Improvement experiences in rural hospitals in Uganda. Nurse managers in rural healthcare settings used their role to prioritize quality improvement activities, monitor the Continuous Quality Improvement process, and utilize in-service education to support continuous quality improvement. The nurse managers in our sample encountered a number of barriers during the implementation of Continuous Quality Improvement, including: limited patient participation, lack of materials, and limited human resources. Efforts to address the challenges faced through good governance and leadership development require more attention. © 2017 John Wiley & Sons Australia, Ltd.

A dementia care management intervention: which components improve quality?

PubMed

Chodosh, Joshua; Pearson, Marjorie L; Connor, Karen I; Vassar, Stefanie D; Kaisey, Marwa; Lee, Martin L; Vickrey, Barbara G

2012-02-01

To analyze whether types of providers and frequency of encounters are associated with higher quality of care within a coordinated dementia care management (CM) program for patients and caregivers. Secondary analysis of intervention-arm data from a dementia CM cluster-randomized trial, where intervention participants interacted with healthcare organization care managers (HOCMs), community agency care managers (CACMs), and/ or healthcare organization primary care providers (HOPCPs) over 18 months. Encounters of 238 patient/caregivers (dyads) with HOCMs, CACMs, and HOPCPs were abstracted from care management electronic records. The quality domains of assessment, treatment, education/support, and safety were measured from medical record abstractions and caregiver surveys. Mean percentages of met quality indicators associated with exposures to each provider type and frequency were analyzed using multivariable regression, adjusting for participant characteristics and baseline quality. As anticipated, for all 4 domains, the mean percentage of met dementia quality indicators was 15.5 to 47.2 percentage points higher for dyads with HOCM--only exposure than for dyads with none (all P < .008); not anticipated were higher mean percentages with increasing combinations of provider-type exposure-up to 73.7 percentage points higher for safety (95% confidence interval 65.2%-82.1%) with exposure to all 3 provider types compared with no exposure. While greater frequency of HOCM-dyad encounters was associated with higher quality (P < .04), this was not so for other provider types. HOCMs' interactions with dyads was essential for dementia care quality improvement. Additional coordinated interactions with primary care and community agency staff yielded even higher quality.

Total Quality Management in Libraries. ERIC Digest.

ERIC Educational Resources Information Center

Masters, Denise G.

Total Quality Management (TQM) is "a system of continuous improvement employing participative management and centered on the needs of customers." Key components of TQM are employee involvement and training, problem-solving teams, statistical methods, long-term goals and thinking, and recognition that the system, not people, produces…

QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

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

Hidalgo Cardenuto, Marcelo, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be; Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP; Champagne, Benoît, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be

2014-12-21

A multiscale approach combining quantum mechanics (QM) and molecular mechanics methods has been employed to investigate the effects of solute-solute interactions and therefore of concentration on the first hyperpolarizability of solutions of nitrobenzene in benzene. First, spatial distributions of solute and solvent molecules are generated using Monte Carlo simulations where the intermolecular interactions are described using the Lennard-Jones potentials and Coulomb terms. Then, a reduced number of statistically-uncorrelated configurations are sampled and submitted to time-dependent Hartree-Fock calculations of the first hyperpolarizability. When only one molecule is described quantum-mechanically and is embedded in the electrostatic polarization field of the solution describedmore » by point charges, β{sub HRS} and β{sub //} as well as the depolarization ratio increase in parallel with the concentration in nitrobenzene. This effect is attributed to the increase of the polarization field associated with the presence of polar nitrobenzene molecules in the surrounding. Then, the first solvation shell is considered explicitly in the QM calculation to address solute-solute interactions effects. When the number of nitrobenzenes in the first solvation shell increases, β{sub HRS} and β{sub //} normalized to the number of nitrobenzene molecules decrease and this decrease attains roughly 50% when there are 3 nitrobenzene molecules in the first solvation shell. These drastic reductions of the first hyperpolarizability result from (partial) centro-symmetric arrangements between the nitrobenzene molecules, as supported by the relationship between β and the angle between the nitrobenzene charge transfer axes. Moreover, these β decreases originate mostly from the reduction of the dipolar β component, whereas the octupolar one is rather constant as a function of the nitrobenzene concentration.« less

Simulating chemical reactions in ionic liquids using QM/MM methodology.

PubMed

Acevedo, Orlando

2014-12-18

The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An ab initio QM/MM molecular dynamics study.

PubMed

Gong, Wenjing; Wu, Ruibo; Zhang, Yingkai

2015-11-15

Zinc-dependent histone deacetylases (HDACs) play a critical role in transcriptional repression and gene silencing, and are among the most attractive targets for the development of new therapeutics against cancer and various other diseases. Two HDAC inhibitors have been approved by FDA as anti-cancer drugs: one is SAHA whose hydroxamate is directly bound to zinc, the other is FK228 whose active form may use thiol as the zinc binding group. In spite of extensive studies, it remains to be ambiguous regarding how thiol and hydroxamate are bound to the zinc active site of HDACs. In this work, our computational approaches center on Born-Oppenheimer ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics with umbrella sampling, which allow for modeling of the zinc active site with reasonable accuracy while properly including dynamics and effects of protein environment. Meanwhile, an improved short-long effective function (SLEF2) to describe non-bonded interactions between zinc and other atoms has been employed in initial MM equilibrations. Our ab initio QM/MM MD simulations have confirmed that hydroxamate is neutral when it is bound to HDAC8, and found that thiol is deprotonated when directly bound to zinc in the HDAC active site. By comparing thiol and hydroxamate, our results elucidated the differences in their binding environment in the HDAC active sites, and emphasized the importance of the linker design to achieve more specific binding toward class IIa HDACs. © 2015 Wiley Periodicals, Inc.

Thiol Versus Hydroxamate as Zinc Binding Group In HDAC Inhibition: An Ab Initio QM/MM Molecular Dynamics Study

PubMed Central

Gong, Wenjing; Wu, Ruibo; Zhang, Yingkai

2015-01-01

Zinc-dependent histone deacetylases (HDACs) play a critical role in transcriptional repression and gene silencing, and are among the most attractive targets for the development of new therapeutics against cancer and various other diseases. Two HDAC inhibitors have been approved by FDA as anti-cancer drugs: one is SAHA whose hydroxamate is directly bound to zinc, the other is FK228 whose active form may use thiol as the zinc binding group. In spite of extensive studies, it remains to be ambiguous regarding how thiol and hydroxamate are bound to the zinc active site of HDACs. In this work, our computational approaches center on Born-Oppenheimer ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics with umbrella sampling, which allow for modeling of the zinc active site with reasonable accuracy while properly including dynamics and effects of protein environment. Meanwhile, an improved short-long effective function (SLEF2) to describe non-bonded interactions between zinc and other atoms has been employed in initial MM equilibrations. Our ab initio QM/MM MD simulations have confirmed that hydroxamate is neutral when it is bound to HDAC8, and found that thiol is deprotonated when directly bound to zinc in the HDAC active site. By comparing thiol and hydroxamate, our results elucidated the differences in their binding environment in the HDAC active sites, and emphasized the importance of the linker design to achieve more specific binding towards class IIa HDACs. PMID:26452222

42 CFR 423.153 - Drug utilization management, quality assurance, and medication therapy management programs (MTMPs).

Code of Federal Regulations, 2010 CFR

2010-10-01

... PRESCRIPTION DRUG BENEFIT Cost Control and Quality Improvement Requirements § 423.153 Drug utilization... 42 Public Health 3 2010-10-01 2010-10-01 false Drug utilization management, quality assurance, and medication therapy management programs (MTMPs). 423.153 Section 423.153 Public Health CENTERS FOR MEDICARE...

An Integrated Information System for Supporting Quality Management Tasks

NASA Astrophysics Data System (ADS)

Beyer, N.; Helmreich, W.

2004-08-01

In a competitive environment, well defined processes become the strategic advantage of a company. Hence, targeted Quality Management ensures efficiency, trans- parency and, ultimately, customer satisfaction. In the particular context of a Space Test Centre, a num- ber of specific Quality Management standards have to be applied. According to the revision of ISO 9001 dur- ing 2000, and due to the adaptation of ECSS-Q20-07, process orientation and data analysis are key tasks for ensuring and evaluating the efficiency of a company's processes. In line with these requirements, an integrated management system for accessing the necessary infor- mation to support Quality Management and other proc- esses has been established. Some of its test-related fea- tures are presented here. Easy access to the integrated management system from any work place at IABG's Space Test Centre is ensured by means of an intranet portal. It comprises a full set of quality-related process descriptions, information on test facilities, emergency procedures, and other relevant in- formation. The portal's web interface provides direct access to a couple of external applications. Moreover, easy updating of all information and low cost mainte- nance are features of this integrated information system. The timely and transparent management of non- conformances is covered by a dedicated NCR database which incorporates full documentation capability, elec- tronic signature and e-mail notification of concerned staff. A search interface allows for queries across all documented non-conformances. Furthermore, print ver- sions can be generated at any stage in the process, e.g. for distribution to customers. Feedback on customer satisfaction is sought through a web-based questionnaire. The process is initiated by the responsible test manager through submission of an e- mail that contains a hyperlink to a secure website, ask- ing the customer to complete the brief online form, which is directly fed to a database

Managing Both Quality and Access at Higher Educational Institutions in Tobago

ERIC Educational Resources Information Center

Julien Sealey, Beverley

2011-01-01

This paper will focus on the island of Tobago and indicate what practical solutions are best suited for administrators to manage quality and access at higher educational institutions on the island. The key areas to managing quality identified are the inclusiveness of a quality plan, administrators desire to see quality as an institutional culture…

Quality data collection and management technology of aerospace complex product assembly process

NASA Astrophysics Data System (ADS)

Weng, Gang; Liu, Jianhua; He, Yongxi; Zhuang, Cunbo

2017-04-01

Aiming at solving problems of difficult management and poor traceability for discrete assembly process quality data, a data collection and management method is proposed which take the assembly process and BOM as the core. Data collection method base on workflow technology, data model base on BOM and quality traceability of assembly process is included in the method. Finally, assembly process quality data management system is developed and effective control and management of quality information for complex product assembly process is realized.

Top management leadership style and quality of care in nursing homes.

PubMed

Castle, Nicholas G; Decker, Frederic H

2011-10-01

The purpose of this study was to examine the association of Nursing Home Administrator (NHA) leadership style and Director of Nursing (DON) leadership style with quality of care. Leaders were categorized into 4 groups: consensus managers, consultative autocrats, shareholder managers, or autocrats. This leadership style assessment came from primary data collected from approximately 4,000 NHAs and DONs that was linked to quality information (i.e., Nursing Home Compare Quality Measures and 5-Star rating scores) and nursing home information (i.e., Online Survey, Certification, And Reporting data). A consensus manager leadership style has a strong association with better quality. Top managers using this style solicit and act upon input from their employees. For NHAs exhibiting this leadership style, the coefficients on 5 of the 7 quality indicators are statistically significant, and all 7 are significant when the DON exhibits this style. When the NHA and DON both have a consensus manager leadership style, 6 of the 7 quality indicator coefficients are significantly associated with better quality. The findings indicate that NHA and DON leadership style is associated with quality of care. Leadership strategies are amenable to change; thus, the findings of this study may be used to develop policies for promoting more effective leadership in nursing homes.

Total Quality Management. ERIC Digest, Number 73.

ERIC Educational Resources Information Center

Weaver, Tyler

The Japanese success story has made W. Edwards Deming's Total Quality Management (TQM) theory increasingly popular among American managers, from car manufacturers to educational leaders. TQM is based on two tenets: the primacy of customer satisfaction and the necessity of tapping nontraditional sources (especially employee ideas) to institute…

15 CFR 995.25 - Quality management system.

Code of Federal Regulations, 2012 CFR

2012-01-01

... management system are those defined in this part. The quality management system must ensure that the... type approved conversion software is maintained by a third party, CEVAD shall ensure that no changes made to the conversion software render the type approval of the conversion software invalid, and shall...

15 CFR 995.25 - Quality management system.

Code of Federal Regulations, 2014 CFR

2014-01-01

... management system are those defined in this part. The quality management system must ensure that the... type approved conversion software is maintained by a third party, CEVAD shall ensure that no changes made to the conversion software render the type approval of the conversion software invalid, and shall...

15 CFR 995.25 - Quality management system.

Code of Federal Regulations, 2011 CFR

2011-01-01

... management system are those defined in this part. The quality management system must ensure that the... type approved conversion software is maintained by a third party, CEVAD shall ensure that no changes made to the conversion software render the type approval of the conversion software invalid, and shall...

15 CFR 995.25 - Quality management system.

Code of Federal Regulations, 2013 CFR

2013-01-01

... management system are those defined in this part. The quality management system must ensure that the... type approved conversion software is maintained by a third party, CEVAD shall ensure that no changes made to the conversion software render the type approval of the conversion software invalid, and shall...

The associations between organizational culture, organizational structure and quality management in European hospitals

PubMed Central

Wagner, C.; Mannion, R.; Hammer, A.; Groene, O.; Arah, O.A.; Dersarkissian, M.; Suñol, R.

2014-01-01

Objective To better understand associations between organizational culture (OC), organizational management structure (OS) and quality management in hospitals. Design A multi-method, multi-level, cross-sectional observational study. Setting and participants As part of the DUQuE project (Deepening our Understanding of Quality improvement in Europe), a random sample of 188 hospitals in 7 countries (France, Poland, Turkey, Portugal, Spain, Germany and Czech Republic) participated in a comprehensive questionnaire survey and a one-day on-site surveyor audit. Respondents for this study (n = 158) included professional quality managers and hospital trustees. Main outcome measures Extent of implementation of quality management systems, extent of compliance with existing management procedures and implementation of clinical quality activities. Results Among participating hospitals, 33% had a clan culture as their dominant culture type, 26% an open and developmental culture type, 16% a hierarchical culture type and 25% a rational culture type. The culture type had no statistically significant association with the outcome measures. Some structural characteristics were associated with the development of quality management systems. Conclusion The type of OC was not associated with the development of quality management in hospitals. Other factors (not culture type) are associated with the development of quality management. An OS that uses fewer protocols is associated with a less developed quality management system, whereas an OS which supports innovation in care is associated with a more developed quality management system. PMID:24671119

[Quality management in a clinical research facility: Evaluation of changes in quality in-house figures and the appraisal of in-house quality indicators].

PubMed

Aden, Bile; Allekotte, Silke; Mösges, Ralph

2016-12-01

For long-term maintenance and improvement of quality within a clinical research institute, the implementation and certification of a quality management system is suitable. Due to the implemented quality management system according to the still valid DIN EN ISO 9001:2008 desired quality objectives are achieved effectively. The evaluation of quality scores and the appraisal of in-house quality indicators make an important contribution in this regard. In order to achieve this and draw quality assurance conclusions, quality indicators as sensible and sensitive as possible are developed. For this, own key objectives, the retrospective evaluation of quality scores, a prospective follow-up and also discussions establish the basis. In the in-house clinical research institute the measures introduced by the quality management led to higher efficiency in work processes, improved staff skills, higher customer satisfaction and overall to more successful outcomes in relation to the self-defined key objectives. Copyright © 2016. Published by Elsevier GmbH.

Coordinating Council. Ninth Meeting: Total Quality Management

NASA Technical Reports Server (NTRS)

1992-01-01

This report summarizes the 9th meeting of the STI Coordinating Council. The council listened to the speakers' understanding of Total Quality Management (TQM) principles and heard stories of successful applications of these principles. Definitions of quality stated were focused on customer satisfaction. Reports presented by the speakers are also included.

Metal-dependent inhibition of HIV-1 integrase by 5CITEP inhibitor: A theoretical QM/MM approach

NASA Astrophysics Data System (ADS)

do Nascimento, Josenaide P.; Araújo Silva, José Rogério; Lameira, Jerônimo; Alves, Cláudio N.

2013-09-01

HIV-1 integrase (IN) is a potential target for developing drugs against AIDS. In this letter, QM/MM approach was used to study the inhibition of IN by 5CITEP inhibitor in presence of divalent cations (Mg2+ or Mn2+). In addition, the main interactions occurring in 5CITEP-IN complex and the influence of divalent cations (Mg2+ or Mn2+) in enzymatic inhibition were investigated using B3LYP/6-31+G(d,p)/MM. The results suggest that the Asp64, Asp116 and four crystal water molecules plays a crucial role in cation (Mg2+ or Mn2+) coordination sphere.

Contact Us About Managing the Quality of Environmental Information

EPA Pesticide Factsheets

The contact us form for the EPA Quality Program regarding quality management activities for all environmental data collection and environmental technology programs performed by or for the Agency and the EPA Information Quality Guidelines.

Quality Management Systems for the National Qualifications Framework. Quality Assurance in Education and Training.

ERIC Educational Resources Information Center

New Zealand Qualifications Authority, Wellington.

This booklet explores the idea of quality and its management as it applies to providers of education in particular, but also as it applies to national standards bodies and workplaces offering on-the-job training. It explores the focus on quality in industry and education and defines quality in terms of the features of quality and their…

IMPLEMENTING ACCOUNTABILITY WITHIN A MULTI-POLLUTANT AIR QUALITY MANAGEMENT FRAMEWORK

EPA Science Inventory

In 2004, the National Research Council (NRC) published a major assessment of air quality management practices: Air Quality Management in the United States. The assessment resulted from a Congressional directive that the U.S. Environmental Protection Agency commission the Nationa...

QM/MM MD and free energy simulation study of methyl transfer processes catalyzed by PKMTs and PRMTs.

PubMed

Chu, Yuzhuo; Guo, Hong

2015-01-16

Methyl transfer processes catalyzed by protein lysine methyltransferases (PKMTs) and protein arginine methyltransferases (PRMTs) control important biological events including transcriptional regulation and cell signaling. One important property of these enzymes is that different PKMTs and PRMTs catalyze the formation of different methylated product (product specificity). These different methylation states lead to different biological outcomes. Here we review the results of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) and free energy simulations that have been performed to study the reaction mechanism of PKMTs and PRMTs and the mechanism underlying the product specificity of the methyl transfer processes.

Radiation safety requirements for radioactive waste management in the framework of a quality management system

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

Salgado, M.M.; Benitez, J.C.; Pernas, R.

2007-07-01

The Center for Radiation Protection and Hygiene (CPHR) is the institution responsible for the management of radioactive wastes generated from nuclear applications in medicine, industry and research in Cuba. Radioactive Waste Management Service is provided at a national level and it includes the collection and transportation of radioactive wastes to the Centralized Waste Management Facilities, where they are characterized, segregated, treated, conditioned and stored. A Quality Management System, according to the ISO 9001 Standard has been implemented for the RWM Service at CPHR. The Management System includes the radiation safety requirements established for RWM in national regulations and in themore » Licence's conditions. The role of the Regulatory Body and the Radiation Protection Officer in the Quality Management System, the authorization of practices, training and personal qualification, record keeping, inspections of the Regulatory Body and internal inspection of the Radiation Protection Officer, among other aspects, are described in this paper. The Quality Management System has shown to be an efficient tool to demonstrate that adequate measures are in place to ensure the safety in radioactive waste management activities and their continual improvement. (authors)« less

[Quality management and participation into clinical database].

PubMed

Okubo, Suguru; Miyata, Hiroaki; Tomotaki, Ai; Motomura, Noboru; Murakami, Arata; Ono, Minoru; Iwanaka, Tadashi

2013-07-01

Quality management is necessary for establishing useful clinical database in cooperation with healthcare professionals and facilities. The ways of management are 1) progress management of data entry, 2) liaison with database participants (healthcare professionals), and 3) modification of data collection form. In addition, healthcare facilities are supposed to consider ethical issues and information security for joining clinical databases. Database participants should check ethical review boards and consultation service for patients.

Quality Management in Higher Education: Towards a Better Understanding of an Emerging Field

ERIC Educational Resources Information Center

Pratasavitskaya, Halina; Stensaker, Bjorn

2010-01-01

The article analyses how quality management is understood in higher education research. By reviewing a number of academic contributions addressing quality management issues in "Quality in Higher Education" from 1995-2008, the article identifies central concepts associated with quality management, discusses whether there are commonalities to be…

Patient Experience Shows Little Relationship with Hospital Quality Management Strategies

PubMed Central

Groene, Oliver; Arah, Onyebuchi A.; Klazinga, Niek S.; Wagner, Cordula; Bartels, Paul D.; Kristensen, Solvejg; Saillour, Florence; Thompson, Andrew; Thompson, Caroline A.; Pfaff, Holger; DerSarkissian, Maral; Sunol, Rosa

2015-01-01

Objectives Patient-reported experience measures are increasingly being used to routinely monitor the quality of care. With the increasing attention on such measures, hospital managers seek ways to systematically improve patient experience across hospital departments, in particular where outcomes are used for public reporting or reimbursement. However, it is currently unclear whether hospitals with more mature quality management systems or stronger focus on patient involvement and patient-centered care strategies perform better on patient-reported experience. We assessed the effect of such strategies on a range of patient-reported experience measures. Materials and Methods We employed a cross-sectional, multi-level study design randomly recruiting hospitals from the Czech Republic, France, Germany, Poland, Portugal, Spain, and Turkey between May 2011 and January 2012. Each hospital contributed patient level data for four conditions/pathways: acute myocardial infarction, stroke, hip fracture and deliveries. The outcome variables in this study were a set of patient-reported experience measures including a generic 6-item measure of patient experience (NORPEQ), a 3-item measure of patient-perceived discharge preparation (Health Care Transition Measure) and two single item measures of perceived involvement in care and hospital recommendation. Predictor variables included three hospital management strategies: maturity of the hospital quality management system, patient involvement in quality management functions and patient-centered care strategies. We used directed acyclic graphs to detail and guide the modeling of the complex relationships between predictor variables and outcome variables, and fitted multivariable linear mixed models with random intercept by hospital, and adjusted for fixed effects at the country level, hospital level and patient level. Results Overall, 74 hospitals and 276 hospital departments contributed data on 6,536 patients to this study (acute

Patient Experience Shows Little Relationship with Hospital Quality Management Strategies.

PubMed

Groene, Oliver; Arah, Onyebuchi A; Klazinga, Niek S; Wagner, Cordula; Bartels, Paul D; Kristensen, Solvejg; Saillour, Florence; Thompson, Andrew; Thompson, Caroline A; Pfaff, Holger; DerSarkissian, Maral; Sunol, Rosa

2015-01-01

Patient-reported experience measures are increasingly being used to routinely monitor the quality of care. With the increasing attention on such measures, hospital managers seek ways to systematically improve patient experience across hospital departments, in particular where outcomes are used for public reporting or reimbursement. However, it is currently unclear whether hospitals with more mature quality management systems or stronger focus on patient involvement and patient-centered care strategies perform better on patient-reported experience. We assessed the effect of such strategies on a range of patient-reported experience measures. We employed a cross-sectional, multi-level study design randomly recruiting hospitals from the Czech Republic, France, Germany, Poland, Portugal, Spain, and Turkey between May 2011 and January 2012. Each hospital contributed patient level data for four conditions/pathways: acute myocardial infarction, stroke, hip fracture and deliveries. The outcome variables in this study were a set of patient-reported experience measures including a generic 6-item measure of patient experience (NORPEQ), a 3-item measure of patient-perceived discharge preparation (Health Care Transition Measure) and two single item measures of perceived involvement in care and hospital recommendation. Predictor variables included three hospital management strategies: maturity of the hospital quality management system, patient involvement in quality management functions and patient-centered care strategies. We used directed acyclic graphs to detail and guide the modeling of the complex relationships between predictor variables and outcome variables, and fitted multivariable linear mixed models with random intercept by hospital, and adjusted for fixed effects at the country level, hospital level and patient level. Overall, 74 hospitals and 276 hospital departments contributed data on 6,536 patients to this study (acute myocardial infarction n = 1,379, hip fracture

Management Systems, Patient Quality Improvement, Resource Availability, and Substance Abuse Treatment Quality

PubMed Central

Fields, Dail; Roman, Paul M; Blum, Terry C

2012-01-01

Objective To examine the relationships among general management systems, patient-focused quality management/continuous process improvement (TQM/CPI) processes, resource availability, and multiple dimensions of substance use disorder (SUD) treatment. Data Sources/Study Setting Data are from a nationally representative sample of 221 SUD treatment centers through the National Treatment Center Study (NTCS). Study Design The design was a cross-sectional field study using latent variable structural equation models. The key variables are management practices, TQM/continuous quality improvement (CQI) practices, resource availability, and treatment center performance. Data Collection Interviews and questionnaires provided data from treatment center administrative directors and clinical directors in 2007–2008. Principal Findings Patient-focused TQM/CQI practices fully mediated the relationship between internal management practices and performance. The effects of TQM/CQI on performance are significantly larger for treatment centers with higher levels of staff per patient. Conclusions Internal management practices may create a setting that supports implementation of specific patient-focused practices and protocols inherent to TQM/CQI processes. However, the positive effects of internal management practices on treatment center performance occur through use of specific patient-focused TQM/CPI practices and have more impact when greater amounts of supporting resources are present. PMID:22098342

Managing the Quality of Environmental Data in EPA Region 9

EPA Pesticide Factsheets

EPA Pacific Southwest, Region 9's Quality Assurance (QA) section's primary mission is to effectively oversee and carry out the Quality System and Quality Management Plan, and project-level quality assurance and quality control (QA/QC) activities.

Total quality management in the hospital setting.