Empirical prediction of peptide octanol-water partition coefficients

Peptides are of great therapeutic potential as vaccines and drugs. Knowledge of physicochemical descriptors, including the partition coefficient P (commonly expressed in logarithm form: logP), is useful for screening out unsuitable molecules and also for the development of predictive Quantitative Structure-Activity Relationships (QSARs). In this paper we develop a new approach to the prediction of LogP values for peptides based on an empirical relationship between global molecular properties and measured physical properties. Our method was successful in terms of peptide prediction (total r2 = 0.641). The final model consisted of 5 physicochemical descriptors (molecular weight, number of single bonds, 2D-VDW volume, 2D-VSA hydrophobic and 2D-VSA polar). The approach is peptide specific and its predictive accuracy was high. Overall, 67% of the peptides were able to be predicted within +/-0.5 log units from the experimental values. Our method thus represents a novel prediction method with proven predictive ability.

On the hydrophobicity of peptides:comparing empirical predictions of peptide log P values

Peptides are of great therapeutic potential as vaccines and drugs. Knowledge of physicochemical descriptors, including the partition coefficient logP, is useful for the development of predictive Quantitative Structure-Activity Relationships (QSARs). We have investigated the accuracy of available programs for the prediction of logP values for peptides with known experimental values obtained from the literature. Eight prediction programs were tested, of which seven programs were fragment-based methods: XLogP, LogKow, PLogP, ACDLogP, AlogP, Interactive Analysis's LogP and MlogP; and one program used a whole molecule approach: QikProp. The predictive accuracy of the programs was assessed using r(2) values, with ALogP being the most effective (r( 2) = 0.822) and MLogP the least (r(2) = 0.090). We also examined three distinct types of peptide structure: blocked, unblocked, and cyclic. For each study (all peptides, blocked, unblocked and cyclic peptides) the performance of programs rated from best to worse is as follows: all peptides - ALogP, QikProp, PLogP, XLogP, IALogP, LogKow, ACDLogP, and MlogP; blocked peptides - PLogP, XLogP, ACDLogP, IALogP, LogKow, QikProp, ALogP, and MLogP; unblocked peptides - QikProp, IALogP, ALogP, ACDLogP, MLogP, XLogP, LogKow and PLogP; cyclic peptides - LogKow, ALogP, XLogP, MLogP, QikProp, ACDLogP, IALogP. In summary, all programs gave better predictions for blocked peptides, while, in general, logP values for cyclic peptides were under-predicted and those of unblocked peptides were over-predicted.

Managing imbalanced supply chain relationships for sustainability:a power perspective

This study adopts a power perspective to investigate sustainable supply chain relationships and specifically uses resource-dependence theory (RDT) to critically analyze buyer-supplier-supplier relationships. Empirical evidence is provided, extending the RDT model in this context. The concept of power relationships is explored through a qualitative study of a multinational company and agricultural growers in the UK food industry that work together to implement sustainable practices. We look at multiple triadic relationships involving a large buyer and its small suppliers to investigate how relative power affects the implementation of sustainable supply-management practices. The study highlights that power as dependence is relevant to understanding compliance in sustainable supply chains and to identifying appropriate relationship-management strategies to build more sustainable supply chains. We show the influences of power on how players manage their relationships and how it affects organizational responses to the implementation of sustainability initiatives. Power notably influences the sharing of sustainability-related risks and value between supply chain partners. From a managerial perspective, the study contributes to developing a better understanding of how power can become an effective way to achieve sustainability goals. This article offers insights into the way in which a large organization works with small and medium size enterprises to implement sustainable practices and shows how power management-that is, the way in which power is used-can support or hinder effective cooperation around sustainability in the supply chain. © 2014 Decision Sciences Institute.

Bringing engineering education to life – an empirical approach to learning and teaching

Learning and teaching approaches to engineering are generally perceived to be difficult and academically challenging. Such challenges are reflected in high levels of student attrition and failure. In addressing this issue, a unique approach to engineering education has been developed by the paper authors. This approach, which is suitable for undergraduate and postgraduate levels, brings together pedagogic and engineering epistemologies in an empirically grounded framework. It is underpinned by three distinctive concepts: Relationships, Variety & Synergy. Based upon research, the R + V + S approach to Engineering Education provides a learning and teaching strategy, which in enhancing the student experience, increases retention and positively impacts student success [S2]. Based on the study findings, this paper shows how, by designing engineering education around the concepts of Relationships, Variety and Synergy, the student learning experience becomes one that is academically challenging yet beneficial to both students and engineering educators. The challenge is to widen and test the approach in other areas of engineering education, before going on to investigate the value of the approach in other disciplines.

Earnings management using estimates and the timing of adoption of accounting standards: An empirical examination of pensions

This study investigates the relationship between adoption timing of Statement of Financial Accounting Standards 87 and earnings management after adoption. Earnings management, defined consistent with Schipper (1989), is tested through hypotheses using (1) a portfolio approach and (2) pension rates. One Hypothesis uses a Modified Jones (1991) Model as a proxy for discretionary accruals and the other uses pension rate estimates.^ Statistically significant relationships are found between adoption timing and (1) discretionary accruals and (2) estimated rate-of-return (ROR) on pension plan assets. Early adopting firms tend to have lower discretionary accruals after adoption than on-time adopters. They also tend to use higher ROR estimates which are not supported by higher actual returns. Thus, while early adopters may be using ROR to manage income, this tends to not result in higher discretionary accruals. ^

Building better relationships workshop: An intervention fostering identity formation and interpersonal development in middle adolescents

The aim of this study was to further knowledge development concerning the formation of a sense of identity and intimacy. This study drew on the growing recognition by many researchers in the psychosocial development field of the need to target interventions at the interface of the development of identity and intimacy. The specific aim of the study was to address the question of whether it would be possible to develop intervention procedures for fostering identity and intimacy exploration and development. Using both qualitative and quantitative measurements, the results appeared to clearly support an affirmative answer to this question. A total of sixty-three middle adolescent students from an urban, public high school participated in this study. Twenty-nine participants in the treatment group and 34 participants in the comparison group were pre- and post tested on measures of identity and intimacy. Participants in this study consisted of multiethnic, urban youth that presented themselves for relationship counseling. Repeated measures analysis of variance's (RMANOVA's), used to evaluate the impact of the intervention on the quantitative measures of identity and intimacy exploration, clearly supported the efficacy of the intervention. In addition, the findings also provided tentative support for the view that the increase in exploration that results from entering a period of active exploration is associated with a “loosening” of commitment. Finally, the findings of this study also contributed to the empirical knowledge-base about procedures for intervening with respect to the process of intimacy development. More specifically, both the qualitative and quantitative findings of this study began to shed some light on the potential impact of exploration for interpersonal insight as that as a process for fostering intimacy development. ^

Development of safety performance functions for empirical Bayes estimation of crash reduction factors

Crash reduction factors (CRFs) are used to estimate the potential number of traffic crashes expected to be prevented from investment in safety improvement projects. The method used to develop CRFs in Florida has been based on the commonly used before-and-after approach. This approach suffers from a widely recognized problem known as regression-to-the-mean (RTM). The Empirical Bayes (EB) method has been introduced as a means to addressing the RTM problem. This method requires the information from both the treatment and reference sites in order to predict the expected number of crashes had the safety improvement projects at the treatment sites not been implemented. The information from the reference sites is estimated from a safety performance function (SPF), which is a mathematical relationship that links crashes to traffic exposure. The objective of this dissertation was to develop the SPFs for different functional classes of the Florida State Highway System. Crash data from years 2001 through 2003 along with traffic and geometric data were used in the SPF model development. SPFs for both rural and urban roadway categories were developed. The modeling data used were based on one-mile segments that contain homogeneous traffic and geometric conditions within each segment. Segments involving intersections were excluded. The scatter plots of data show that the relationships between crashes and traffic exposure are nonlinear, that crashes increase with traffic exposure in an increasing rate. Four regression models, namely, Poisson (PRM), Negative Binomial (NBRM), zero-inflated Poisson (ZIP), and zero-inflated Negative Binomial (ZINB), were fitted to the one-mile segment records for individual roadway categories. The best model was selected for each category based on a combination of the Likelihood Ratio test, the Vuong statistical test, and the Akaike's Information Criterion (AIC). The NBRM model was found to be appropriate for only one category and the ZINB model was found to be more appropriate for six other categories. The overall results show that the Negative Binomial distribution model generally provides a better fit for the data than the Poisson distribution model. In addition, the ZINB model was found to give the best fit when the count data exhibit excess zeros and over-dispersion for most of the roadway categories. While model validation shows that most data points fall within the 95% prediction intervals of the models developed, the Pearson goodness-of-fit measure does not show statistical significance. This is expected as traffic volume is only one of the many factors contributing to the overall crash experience, and that the SPFs are to be applied in conjunction with Accident Modification Factors (AMFs) to further account for the safety impacts of major geometric features before arriving at the final crash prediction. However, with improved traffic and crash data quality, the crash prediction power of SPF models may be further improved.

An empirical study of Kirkpatrick's evaluation model in the hospitality industry

This study examined Kirkpatrick’s training evaluation model (Kirkpatrick & Kirkpatrick, 2006) by assessing a sales training program conducted at an organization in the hospitality industry. The study assessed the employees’ training outcomes of knowledge and skills, job performance, and the impact of the training upon the organization. By assessing these training outcomes and their relationships, the study demonstrated whether Kirkpatrick’s theories are supported and the lower evaluation levels can be used to predict organizational impact. The population for this study was a group of reservations sales agents from a leading luxury hotel chain’s reservations center. During the study period from January 2005 to May 2007, there were 335 reservations sales agents employed in this Global Reservations Center (GRC). The number of reservations sales agents who had completed a sales training program/intervention during this period and had data available for at least two months pre and post training composed the sample for this study. The number of agents was 69 ( N = 69). Four hypotheses were tested through paired-samples t tests, correlation, and hierarchical regression analytic procedures. Results from the analyses supported the hypotheses in this study. The significant improvement in the call score supported hypothesis one that the reservations sales agents who completed the training improved their knowledge of content and required skills in handling calls (Level 2). Hypothesis two was accepted in part as there was significant improvement in call conversion, but there was no significant improvement of time usage. The significant improvement in the sales per call supported hypothesis three that the reservations agents who completed the training contributed to increased organizational impact (Level 4), i.e., made significantly more sales. Last, findings supported hypothesis four that Level 2 and Level 3 variables can be used for predicting Level 4 organizational impact. The findings supported the theory of Kirkpatrick’s evaluation model that in order to expect organizational results, a positive change in behavior (job performance) and learning must occur. The examinations of Levels 2 and 3 helped to partially explain and predict Level 4 results.

Leveraging symbiotic relationships for emulation of computer networks

The lack of analytical models that can accurately describe large-scale networked systems makes empirical experimentation indispensable for understanding complex behaviors. Research on network testbeds for testing network protocols and distributed services, including physical, emulated, and federated testbeds, has made steady progress. Although the success of these testbeds is undeniable, they fail to provide: 1) scalability, for handling large-scale networks with hundreds or thousands of hosts and routers organized in different scenarios, 2) flexibility, for testing new protocols or applications in diverse settings, and 3) inter-operability, for combining simulated and real network entities in experiments. This dissertation tackles these issues in three different dimensions. First, we present SVEET, a system that enables inter-operability between real and simulated hosts. In order to increase the scalability of networks under study, SVEET enables time-dilated synchronization between real hosts and the discrete-event simulator. Realistic TCP congestion control algorithms are implemented in the simulator to allow seamless interactions between real and simulated hosts. SVEET is validated via extensive experiments and its capabilities are assessed through case studies involving real applications. Second, we present PrimoGENI, a system that allows a distributed discrete-event simulator, running in real-time, to interact with real network entities in a federated environment. PrimoGENI greatly enhances the flexibility of network experiments, through which a great variety of network conditions can be reproduced to examine what-if questions. Furthermore, PrimoGENI performs resource management functions, on behalf of the user, for instantiating network experiments on shared infrastructures. Finally, to further increase the scalability of network testbeds to handle large-scale high-capacity networks, we present a novel symbiotic simulation approach. We present SymbioSim, a testbed for large-scale network experimentation where a high-performance simulation system closely cooperates with an emulation system in a mutually beneficial way. On the one hand, the simulation system benefits from incorporating the traffic metadata from real applications in the emulation system to reproduce the realistic traffic conditions. On the other hand, the emulation system benefits from receiving the continuous updates from the simulation system to calibrate the traffic between real applications. Specific techniques that support the symbiotic approach include: 1) a model downscaling scheme that can significantly reduce the complexity of the large-scale simulation model, resulting in an efficient emulation system for modulating the high-capacity network traffic between real applications; 2) a queuing network model for the downscaled emulation system to accurately represent the network effects of the simulated traffic; and 3) techniques for reducing the synchronization overhead between the simulation and emulation systems.

Engineering the future! Innovation in learning & teaching:an empirical approach

Learning and teaching approaches to engineering are generally perceived to be difficult and academically challenging. Such challenges are reflected in high levels of student attrition and failure. In addressing this issue, a unique approach to engineering education has been developed by one of the paper authors. This approach, which is suitable for undergraduate and postgraduate levels, brings together pedagogic and engineering epistemologies in an empirically grounded framework. It is underpinned by three distinctive concepts: Relationships, Variety & Alignment. Based upon research, the R + V + A approach to engineering education provides a learning and teaching strategy which in enhancing the student experience increases retention and positively impacts student success. In discussing the emergent findings of a study into the pedagogical value of the approach the paper makes a significant contribution to academic theory and practice in this area.

Brands, Close Relationships, and Consumer Well-Being

Consumers have relationships with other people, and they have relationships with brands similar to the ones they have with other people. Yet, very little is known about how brand and interpersonal relationships relate to one another. Even less is known about how they jointly affect consumer well-being. The goal of this research, therefore, is to examine how brand and interpersonal relationships influence and are influenced by consumer well-being. Essay 1 uses both empirical methods and surveys from individuals and couples to investigate how consumer preferences in romantic couples, namely brand compatibility, influences life satisfaction. Using traditional statistical techniques and multilevel modeling, I find that the effect of brand compatibility, or the extent to which individuals have similar brand preferences, on life satisfaction depends upon power in the relationship. For high power partners, brand compatibility has no effect on life satisfaction. On the other hand, for low power partners, low brand compatibility is associated with decreased life satisfaction. I find that conflict mediates the link between brand compatibility and power on life satisfaction. In Essay 2 I again use empirical methods and surveys to investigate how resources, which can be considered a form of consumer well-being, influence brand and interpersonal relations. Although social connections have long been considered a fundamental human motivation and deemed necessary for well-being (Baumeister and Leary 1995), recent research has demonstrated that having greater resources is associated with weaker social connections. In the current research I posit that individuals with greater resources still have a need to connect and are using other sources for connection, namely brands. Across several studies I test and find support for my theory that resource level shifts the preference of social connection from people to brands. Specifically, I find that individuals with greater resources have stronger brand relationships, as measured by self-brand connection, brand satisfaction, purchase intentions and willingness to pay with both existing brand relationships and with new brands. This suggests that individuals with greater resources place more emphasis on these relationships. Furthermore, I find that resource level influences the stated importance of brand and interpersonal relationships, and that having or perceiving greater resources is associated with an increased preference to engage with brands over people. This research demonstrates that there are times when people prefer and seek out connections with brands over other people, and highlights the ways in which our brand and interpersonal relationships influence one another.

Poverty Dynamics: Empirical Evidence for Canada (Working Paper 29)

Poverty (low income) dynamics are explored using tax filer data covering the period 1992 to 1996. The distributions of short-and long-term episodes are identified, and reveal substantial differences by sex and family type. Entry and exit models explore the relationships between poverty transitions and sex, family status and other personal and situational attributes. Duration effects on exiting and re-entering poverty are found to be important, and models including past poverty experiences point to strong "occurrence dependence" for poverty entry and incidence. Fixed-effect panel data models confirm the above, and reveal asymmetries in the impacts of household transitions on poverty.

EXAMINING HOW SAME-GENDER AND MIXED-GENDER COUPLES NAVIGATE SEXUAL ISSUES IN THEIR RELATIONSHIPS

Sexual scripts—the definitions and expectations that individuals hold for sexual interactions—are thought to play an important role in the maintenance of sexual well-being. Sexual scripts can be rigid or flexible, and they can be concordant or discordant between members of a couple. Sex therapists support sexual script flexibility for maintaining sexual and relationship satisfaction when couples are navigating sexual issues. However, empirical research examining the role of sexual script flexibility and the degree of script concordance/discordance in couples’ sexual well-being has been limited, due in part to the limited measures available. Furthermore, within the existing research, there has been an unfortunate tendency to exclude individuals in same-gender relationships – perpetuating the long-standing knowledge gap in the literature on positive sexuality in diverse relationships. To address these gaps in the literature, we conducted a series of online studies that recruited individuals in diverse relationships. A measure of individual sexual script flexibility in response to sexual issues was developed (Chapter 2); in addition, the structure of an existing measure assessing couple sexual scripts in response to a sexual issue was evaluated (Chapter 3). Chapter 4 examined how individuals in diverse relationships compared on measures of individual sexual script flexibility and on couple sexual scripts. Findings suggest that there are more similarities than differences across diverse couples. Chapter 5 explored how flexibility in an individual’s approach to sexual issues relates to sexual well-being, specifically by assessing sexual communication and partner responses as mediators. Results suggest that individual sexual script flexibility relates to sexual well-being through reciprocal partner processes. Collectively, this research program suggests that more similarities than differences exist between individuals in same- and mixed-gender relationships, and that partners are important to consider in the relationship between individual sexual script flexibility and sexual well-being. These findings have implications for sex and couple therapy; these results emphasize the importance of interventions that target both members of the couple, and further our understanding of sexuality in same- and mixed-gender relationships.

Only Time Will Tell: The Changing Relationships between LMX, Job Performance, and Justice

Although it has been argued that LMX is a phenomenon that develops over time, the existing LMX literature is largely cross-sectional in nature. Yet, there is a great need for unraveling how LMX develops over time. To address this issue in the LMX literature, we examine the relationships of LMX with two variables known for changing over time: job performance and justice perceptions. On the basis of current empirical findings, a simulation deductively shows that LMX develops over time, but differently in early stages versus more mature stages. Our findings also indicate that performance and justice trends affect LMX. Implications for LMX theory, and for longitudinal research on LMX, performance, and justice are discussed.

Parental involvement in sport: psychometric development and empirical test of a theoretical model

The purposes of the present multistudy were to develop and provide initial construct validity for measures based on the model of parental involvement in sport (Study 1) and examine structural relationships among the constructs of the model (Study 2). In Study 1 (nparents = 342, nathletes = 223), a confirmatory factor analysis was used to verify the psychometric properties of the measures. Content and construct validity were evaluated, as well individual and composite reliability. Multi-group analysis with two independent samples provided evidence of factorial invariance. In Study 2 (nparents = 754, nathletes = 438), structural equation modeling analysis supported the hypothesised model in which athletes’ perceptions of parents’ behaviours mediated the relationship between parents’ reported behaviours and the athletes’ psychological variables conducive to their achievement in sport. The findings provide support for the parental involvement in sport model and demonstrate the role of perceptions of parents’ behaviours on young athletes’ cognitions in sport.