Improvement of 3D protein models using multiple templates guided by single-template model quality assessment

Motivation: Modelling the 3D structures of proteins can often be enhanced if more than one fold template is used during the modelling process. However, in many cases, this may also result in poorer model quality for a given target or alignment method. There is a need for modelling protocols that can both consistently and significantly improve 3D models and provide an indication of when models might not benefit from the use of multiple target-template alignments. Here, we investigate the use of both global and local model quality prediction scores produced by ModFOLDclust2, to improve the selection of target-template alignments for the construction of multiple-template models. Additionally, we evaluate clustering the resulting population of multi- and single-template models for the improvement of our IntFOLD-TS tertiary structure prediction method. Results: We find that using accurate local model quality scores to guide alignment selection is the most consistent way to significantly improve models for each of the sequence to structure alignment methods tested. In addition, using accurate global model quality for re-ranking alignments, prior to selection, further improves the majority of multi-template modelling methods tested. Furthermore, subsequent clustering of the resulting population of multiple-template models significantly improves the quality of selected models compared with the previous version of our tertiary structure prediction method, IntFOLD-TS.

Integration of a 3D Variational data assimilation scheme with a coastal area morphodynamic model of Morecambe Bay

This paper describes the implementation of a 3D variational (3D-Var) data assimilation scheme for a morphodynamic model applied to Morecambe Bay, UK. A simple decoupled hydrodynamic and sediment transport model is combined with a data assimilation scheme to investigate the ability of such methods to improve the accuracy of the predicted bathymetry. The inverse forecast error covariance matrix is modelled using a Laplacian approximation which is calibrated for the length scale parameter required. Calibration is also performed for the Soulsby-van Rijn sediment transport equations. The data used for assimilation purposes comprises waterlines derived from SAR imagery covering the entire period of the model run, and swath bathymetry data collected by a ship-borne survey for one date towards the end of the model run. A LiDAR survey of the entire bay carried out in November 2005 is used for validation purposes. The comparison of the predictive ability of the model alone with the model-forecast-assimilation system demonstrates that using data assimilation significantly improves the forecast skill. An investigation of the assimilation of the swath bathymetry as well as the waterlines demonstrates that the overall improvement is initially large, but decreases over time as the bathymetry evolves away from that observed by the survey. The result of combining the calibration runs into a pseudo-ensemble provides a higher skill score than for a single optimized model run. A brief comparison of the Optimal Interpolation assimilation method with the 3D-Var method shows that the two schemes give similar results.

Considering user attitude and behaviour in persuasive systems design: the 3D-RAB model

As in any technology systems, analysis and design issues are among the fundamental challenges in persuasive technology. Currently, the Persuasive Systems Development (PSD) framework is considered to be the most comprehensive framework for designing and evaluation of persuasive systems. However, the framework is limited in terms of providing detailed information which can lead to selection of appropriate techniques depending on the variable nature of users or use over time. In light of this, we propose a model which is intended for analysing and implementing behavioural change in persuasive technology called the 3D-RAB model. The 3D-RAB model represents the three dimensional relationships between attitude towards behaviour, attitude towards change or maintaining a change, and current behaviour, and distinguishes variable levels in a user’s cognitive state. As such it provides a framework which could be used to select appropriate techniques for persuasive technology.

Analyzing the persuasion context of the persuasive systems design model with the 3D-RAB model

Research into design methodology is one of the most challenging issues in the field of persuasive technology. However, the introduction of the Persuasive Systems Design model, and the consideration of the 3-Dimensional Re-lationship between Attitude and Behavior, offer to make persuasive technolo-gies more practically viable. In this paper we demonstrate how the 3-Dimensional Relationship between Attitude and Behavior guides the analysis of the persuasion context in the Persuasive System Design model. As a result, we propose a modification of the persuasion context and assert that the technology should be analyzed as part of strategy instead of event.

Facile production of ordered 3D platinum nanowire networks with “single diamond” bicontinuous cubic morphology

Direct electrochemical templating is carried out using a thin layer of a self-assembled diamond phase (QIID) of phytantriol to create a platinum film with a novel nanostructure. Small-angle X-ray scattering shows that the nanostructured platinum films are asymmetrically templated and exhibit “single diamond” morphology with Fd3m symmetry.

3D digital elevation model generation

This chapter presents techniques used for the generation of 3D digital elevation models (DEMs) from remotely sensed data. Three methods are explored and discussed—optical stereoscopic imagery, Interferometric Synthetic Aperture Radar (InSAR), and LIght Detection and Ranging (LIDAR). For each approach, the state-of-the-art presented in the literature is reviewed. Techniques involved in DEM generation are presented with accuracy evaluation. Results of DEMs reconstructed from remotely sensed data are illustrated. While the processes of DEM generation from satellite stereoscopic imagery represents a good example of passive, multi-view imaging technology, discussed in Chap. 2 of this book, InSAR and LIDAR use different principles to acquire 3D information. With regard to InSAR and LIDAR, detailed discussions are conducted in order to convey the fundamentals of both technologies.

The ModFOLD4 server for the quality assessment of 3D protein models

Once you have generated a 3D model of a protein, how do you know whether it bears any resemblance to the actual structure? To determine the usefulness of 3D models of proteins, they must be assessed in terms of their quality by methods that predict their similarity to the native structure. The ModFOLD4 server is the latest version of our leading independent server for the estimation of both the global and local (per-residue) quality of 3D protein models. The server produces both machine readable and graphical output, providing users with intuitive visual reports on the quality of predicted protein tertiary structures. The ModFOLD4 server is freely available to all at: http://www.reading.ac.uk/bioinf/ModFOLD/.

Performance analysis of MIMO MRC in 3D mobile-to-mobile double-correlated channels

In this paper, we consider multiple-input multiple- output (MIMO) maximal ratio combining (MRC) systems and assess the system performance in terms of average symbol error probability (SEP), outage probability and ergodic capacity in double-correlated Rayleigh-and-Lognormal fading channels. In order to derive the receive and transmit correlation functions needed for the performance analysis, a three-dimensional (3D) MIMO mobile-to-mobile (M-to-M) channel model, which takes into account the effects of fast fading and shadowing is used. Numerical results are provided to show the effects of system parameters, such as maximum elevation angle of scatterers, orientation angle of antenna array in the x-y plane, angle between x-y plane and the antenna array orientation, and degree of scattering in the x-y plane, on the system performance.

3D cloud reconstructions: evaluation of scanning radar scan strategy with a view to surface shortwave radiation closure

The ability of six scanning cloud radar scan strategies to reconstruct cumulus cloud fields for radiation study is assessed. Utilizing snapshots of clean and polluted cloud fields from large eddy simulations, an analysis is undertaken of error in both the liquid water path and monochromatic downwelling surface irradiance at 870 nm of the reconstructed cloud fields. Error introduced by radar sensitivity, choice of radar scan strategy, retrieval of liquid water content (LWC), and reconstruction scheme is explored. Given an in␣nitely sensitive radar and perfect LWC retrieval, domain average surface irradiance biases are typically less than 3 W m␣2 ␣m␣1, corresponding to 5–10% of the cloud radiative effect (CRE). However, when using a realistic radar sensitivity of ␣37.5 dBZ at 1 km, optically thin areas and edges of clouds are dif␣cult to detect due to their low radar re-ectivity; in clean conditions, overestimates are of order 10 W m␣2 ␣m␣1 (~20% of the CRE), but in polluted conditions, where the droplets are smaller, this increases to 10–26 W m␣2 ␣m␣1 (~40–100% of the CRE). Drizzle drops are also problematic; if treated as cloud droplets, reconstructions are poor, leading to large underestimates of 20–46 W m␣2 ␣m␣1 in domain average surface irradiance (~40–80% of the CRE). Nevertheless, a synergistic retrieval approach combining the detailed cloud structure obtained from scanning radar with the droplet-size information and location of cloud base gained from other instruments would potentially make accurate solar radiative transfer calculations in broken cloud possible for the first time.

Emerging segmentation practices in the age of the social customer

This paper reports on an exploratory study of segmentation practices of organisations with a social media presence. It investigates whether traditional segmentation approaches are still relevant in this new socio-technical environment and identifies emerging practices. The study found that social media are particularly promising in terms of targeting influencers, enabling the cost-effective delivery of personalised messages and engaging with numerous customer segments in a differentiated way. However, some problems previously identified in the segmentation literature still occur in the social media environment, such as the technical challenge of integrating databases, the preference for pragmatic rather than complex solutions and the lack of relevant analytical skills. Overall, a gap has emerged between marketing theory and practice. While segmentation is far from obsolete in the age of the social customer, it needs to adapt to reflect the characteristics of the new media.

Polar cap patch segmentation of the tongue of ionization in the morning convection cell

Two types of poleward moving plasma concentration enhancements (PMPCEs) were observed during a sequence of pulsed reconnection events, both in the morning convection cell: Type L (low density) was associated with a cusp flow channel and seems likely to have been produced by ionization associated with particle precipitation, while Type H (high density) appeared to originate from the segmentation of the tongue of ionization by the processes which produced the Type L events. As a result, the Type L and Type H PMPCEs were interspersed, producing a complex density structure which underlines the importance of cusp flow channels as a mechanism for segmenting and structuring electron density in the cusp and shows the necessity of differentiating between at least two classes of electron density patches.

Issues and benefits of using 3D Interfaces: visual and verbal tasks

Spatial memory is important for locating objects in hierarchical data structures, such as desktop folders. There are, however, some contradictions in literature concerning the effectiveness of 3D user interfaces when compared to their 2D counterparts. This paper uses a task-based approach in order to investigate the effectiveness of adding a third dimension to specific user tasks, i.e. the impact of depth on navigation in a 3D file manager. Results highlight issues and benefits of using 3D interfaces for visual and verbal tasks, and introduces the possible existence of a correlation between aptitude scores achieved on the Guilford- Zimmerman Orientation Survey and Electroencephalography- measured brainwave activity as participants search for targets of variable perceptual salience in 2D and 3D environments.

Bridging the segmentation theory/practice divide

More than thirty years ago, Wind's seminal review of research in market segmentation culminated with a research agenda for the subject area. In the intervening period, research has focused on the development of segmentation bases and models, segmentation research techniques and the identification of statistically sound solutions. Practical questions about implementation and the integration of segmentation into marketing strategy have received less attention, even though practitioners are known to struggle with the actual practice of segmentation. This special issue is motivated by this tension between theory and practice, which has shaped and continues to influence the research priorities for the field. Although many years may have elapsed since Wind's original research agenda, pressing questions about effectiveness and productivity apparently remain; namely: (i) concerns about the link between segmentation and performance, and its measurement; and (ii) the notion that productivity improvements arising from segmentation are only achievable if the segmentation process is effectively implemented. There were central themes to the call for papers for this special issue, which aims to develop our understanding of segmentation value, productivity and strategies, and managerial issues and implementation.

Achieving market segmentation from B2B sectorisation

Purpose – The creation of a target market strategy is integral to developing an effective business strategy. The concept of market segmentation is often cited as pivotal to establishing a target market strategy, yet all too often business-to-business marketers utilise little more than trade sectors or product groups as the basis for their groupings of customers, rather than customers' characteristics and buying behaviour. The purpose of this paper is to offer a solution for managers, focusing on customer purchasing behaviour, which evolves from the organisation's existing criteria used for grouping its customers. Design/methodology/approach – One of the underlying reasons managers fail to embrace best practice market segmentation is their inability to manage the transition from how target markets in an organisation are currently described to how they might look when based on customer characteristics, needs, purchasing behaviour and decision-making. Any attempt to develop market segments should reflect the inability of organisations to ignore their existing customer group classification schemes and associated customer-facing operational practices, such as distribution channels and sales force allocations. Findings – A straightforward process has been derived and applied, enabling organisations to practice market segmentation in an evolutionary manner, facilitating the transition to customer-led target market segments. This process also ensures commitment from the managers responsible for implementing the eventual segmentation scheme. This paper outlines the six stages of this process and presents an illustrative example from the agrichemicals sector, supported by other cases. Research implications – The process presented in this paper for embarking on market segmentation focuses on customer purchasing behaviour rather than business sectors or product group classifications - which is true to the concept of market segmentation - but in a manner that participating managers find non-threatening. The resulting market segments have their basis in the organisation's existing customer classification schemes and are an iteration to which most managers readily buy-in. Originality/value – Despite the size of the market segmentation literature, very few papers offer step-by-step guidance for developing customer-focused market segments in business-to-business marketing. The analytical tool for assessing customer purchasing deployed in this paper originally was created to assist in marketing planning programmes, but has since proved its worth as the foundation for creating segmentation schemes in business marketing, as described in this paper.

Implementation rules to bridge the theory/practice divide in market segmentation

Despite an extensive market segmentation literature, applied academic studies which bridge segmentation theory and practice remain a priority for researchers. The need for studies which examine the segmentation implementation barriers faced by organisations is particularly acute. We explore segmentation implementation through the eyes of a European utilities business, by following its progress through a major segmentation project. The study reveals the character and impact of implementation barriers occurring at different stages in the segmentation process. By classifying the barriers, we develop implementation "rules" for practitioners which are designed to minimise their occurrence and impact. We further contribute to the literature by developing a deeper understanding of the mechanisms through which these implementation rules can be applied.