Deconstructing national leadership: Politicians’ accounts of electoral success and failure in the Irish Lisbon Treaty referenda

The Self Categorization approach to national leadership proposes that leaders rhetorically construct national identity as essentialized and inevitable in order to consensualize and mobilize the population. In contrast, discursive studies have demonstrated how national politicians flexibly construct the nation to manage their own accountability in local interactions, though this in turn has neglected broader leadership processes. The present paper brings both approaches together to examine how and when national politicians construct versions of national identity in order to account for their failure as well as success in mobilizing the electorate. Eight semi-structured conversational style interviews were conducted with a strategic sample of eight leading Irish politicians on the subject of the 2008/2009 Irish Lisbon Treaty referenda. Using a Critical Discourse Psychology approach, the hegemonic repertoire of the ‘settled will’
of the informed and consensualized Irish nation was identified across all interviews. Politicians either endorsed the ‘settled will’ repertoire as evidence of their successful leadership, or rejected the repertoire by denying the rationality or unity of the populace to account for their failure. Our results suggest national identity is only constructed as essentialized and inevitable to the extent that it serves a strategic political purpose.

Characteristics and outcomes of haematology patients admitted to the intensive care unit

To profile the characteristics and outcomes of adult haematology patients admitted to the intensive care unit (ICU).

Predictors of PTSD Symptoms in Response to Psychosis and Psychiatric Admission

The experiences of psychosis and psychiatric admission have the potential to act as events precipitating posttraumatic stress disorder (PTSD) symptoms. Known risk factors for the development of PTSD symptoms in adults were identified. These included childhood trauma, current psychiatric symptoms, perceived coercion, and relationships with mental health service providers. These factors were analyzed to determine if they were important in the development of PTSD symptoms in response to psychosis and admission. We used a cross-sectional design with a sample of 47 participants recruited from a service in Northern Ireland who had experienced psychosis and been discharged from inpatient treatment within 12 months of data collection. The main outcome measure was the impact of events scale-revised. Data was subject to correlation analyses. A cut-off point of r = +/- 0.25 was used to select variables for inclusion in hierarchical regression analyses. Forty-five percent and 31% of the sample had moderate to severe PTSD symptoms related to psychosis and admission, respectively. The majority of participants identified positive symptoms and the first admission as the most distressing aspects of psychosis and admission. Childhood sexual and physical traumas were significant predictors of some PTSD symptoms. Strong association was found between current affective symptoms and PTSD symptoms. A reduced sense of availability of mental health service providers was also associated with PTSD symptoms and depression. Awareness of risk factors for the development of PTSD symptoms in response to admission and psychosis raises important issues for services and has implications for interventions provided.

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

Increasingly, it is recognized that new automated forms of analysis are required to understand the high-dimensional output obtained from atomistic simulations. Recently, we introduced a new dimensionality reduction algorithm, sketch-map, that was designed specifically to work with data from molecular dynamics trajectories. In what follows, we provide more details on how this algorithm works and on how to set its parameters. We also test it on two well-studied Lennard-Jones clusters and show that the coordinates we extract using this algorithm are extremely robust. In particular, we demonstrate that the coordinates constructed for one particular Lennard-Jones cluster can be used to describe the configurations adopted by a second, different cluster and even to tell apart different phases of bulk Lennard-Jonesium.

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

When examining complex problems, such as the folding of proteins, coarse grained descriptions of the system drive our investigation and help us to rationalize the results. Oftentimes collective variables (CVs), derived through some chemical intuition about the process of interest, serve this purpose. Because finding these CVs is the most difficult part of any investigation, we recently developed a dimensionality reduction algorithm, sketch-map, that can be used to build a low-dimensional map of a phase space of high-dimensionality. In this paper we discuss how these machine-generated CVs can be used to accelerate the exploration of phase space and to reconstruct free-energy landscapes. To do so, we develop a formalism in which high-dimensional configurations are no longer represented by low-dimensional position vectors. Instead, for each configuration we calculate a probability distribution, which has a domain that encompasses the entirety of the low-dimensional space. To construct a biasing potential, we exploit an analogy with metadynamics and use the trajectory to adaptively construct a repulsive, history-dependent bias from the distributions that correspond to the previously visited configurations. This potential forces the system to explore more of phase space by making it desirable to adopt configurations whose distributions do not overlap with the bias. We apply this algorithm to a small model protein and succeed in reproducing the free-energy surface that we obtain from a parallel tempering calculation.

Locating binding poses in protein-ligand systems using reconnaissance metadynamics

A molecular dynamics-based protocol is proposed for finding and scoring protein-ligand binding poses. This protocol uses the recently developed reconnaissance metadynamics method, which employs a self-learning algorithm to construct a bias that pushes the system away from the kinetic traps where it would otherwise remain. The exploration of phase space with this algorithm is shown to be roughly six to eight times faster than unbiased molecular dynamics and is only limited by the time taken to diffuse about the surface of the protein. We apply this method to the well-studied trypsin-benzamidine system and show that we are able to refind all the poses obtained from a reference EADock blind docking calculation. These poses can be scored based on the length of time the system remains trapped in the pose. Alternatively, one can perform dimensionality reduction on the output trajectory and obtain a map of phase space that can be used in more expensive free-energy calculations.

Exploring the free energy surfaces of clusters using reconnaissance metadynamics

A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters and show how it is able to quickly find the global minimum in the potential energy surface, while exploring the finite temperature free energy surface. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3628676]

Simplifying the representation of complex free-energy landscapes using sketch-map

A new scheme, sketch-map, for obtaining a low-dimensional representation of the region of phase space explored during an enhanced dynamics simulation is proposed. We show evidence, from an examination of the distribution of pairwise distances between frames, that some features of the free-energy surface are inherently high-dimensional. This makes dimensionality reduction problematic because the data does not satisfy the assumptions made in conventional manifold learning algorithms We therefore propose that when dimensionality reduction is performed on trajectory data one should think of the resultant embedding as a quickly sketched set of directions rather than a road map. In other words, the embedding tells one about the connectivity between states but does not provide the vectors that correspond to the slow degrees of freedom. This realization informs the development of sketch-map, which endeavors to reproduce the proximity information from the high-dimensionality description in a space of lower dimensionality even when a faithful embedding is not possible.

A self-learning algorithm for biased molecular dynamics

A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias potential in terms of a patchwork of one-dimensional, locally valid collective coordinates. These collective coordinates are obtained from trajectory analyses so that they adapt to any new features encountered during the simulation. We show how this methodology can be used to enhance sampling in real chemical systems citing examples both from the physics of clusters and from the biological sciences.

Asprich Peptides Are Occluded in Calcite and Permanently Disorder Biomineral Crystals

Macromolecules are a minority but important component of the minerals formed by living organisms, or biominerals. The role these macromolecules play at the early stages of biomineral formation, as well as their long-term and long-range effects on the mature biomineral, is poorly understood. A 42-amino acid peptide, asp2, was derived from the Asprich family of proteins. In this study we present X-ray absorption near-edge structure spectroscopy and X-ray photoelectron emission microscopy data from the asp2 peptide, the calcite (CaCO3) crystals, and the peptide + crystal composites. The results clearly show that asp2 is occluded in fully formed biomineral crystals and slightly but permanently disorders the crystal structure at short- and long-range distances.

A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth

The precipitation of calcium carbonate in water has been examined using a combination of molecular dynamics and umbrella sampling. During 20 ns molecular dynamics trajectories at elevated calcium carbonate concentrations, amorphous particles are observed to form and appear to be composed of misaligned domains of vaterite and aragonite. The addition of further calcium ions to these clusters is found to be energetically favorable and virtually barrierless. By contrast, there is a large barrier to the addition of calcium to small calcite crystals. Thus, even though calcite nanocrystals are stable in solution, at high supersaturations, particles of amorphous material form because this material grows much faster than ordered calcite nanocrystals.

Binding of Calcium and Carbonate to Polyacrylates

Polyacrylate molecules can be used to slow the growth of calcium carbonate. However, little is known about the mechanism by which the molecules impede the growth rate. A recent computational study (Bulo et al. Macromolecules 2007, 40, 3437) used metadynamics to investigate the binding of calcium to polyacrylate chains and has thrown some light on the coiling and precipitation of these polymers. We extend these simulations to examine the binding of calcium and carbonate to polyacrylate chains. We show that calcium complexed with both carbonate and polyacrylate is a very stable species. The free energies of calcium-carbonate-polyacrylate complexes, with different polymer configurations, are calculated, and differences in the free energy of the binding of carbonate are shown to be due to differences in the amount of steric hindrance about the calcium, which prevents the approach of the carbonate ion.

The trauma still goes on...: The multigenerational legacy of Northern Ireland's conflict

Numerous studies have been conducted internationally on the subject of multigenerational trauma; however, little is currently known about its existence in the context of the Northern Ireland conflict. The present study explored the outcomes of and mechanisms through which the trauma of one generation impacts on subsequent generations in this context. Using an Interpretative Phenomenological Approach (IPA), this study examined the subjective experiences, beliefs and perceptions of four mothers from Northern Ireland, all of whom had endured trauma during their childhoods. Three main master themes emerged: 1. "Attempting to cope" addressed how the trauma was dealt with, and how these efforts can be the very mechanisms through which multigenerational trauma occurs. Examples include hiding the truth, seeing the truth as dangerous, and knowing and not knowing about the trauma; 2. "The trauma still goes on" highlighted the negative outcomes and consequences of the traumatic experiences within the family such as delayed impact, symptoms and anger; and 3. "Strength through adversity" included the more positive outcomes of their experiences, such as finding meaning through suffering and making efforts to stop the cycle. The results are discussed in terms of the existing theories on multigenerational trauma, and implications for practice are explored.

Combining diverse knowledge: The role of specialist and generalist learning

Purpose
– The aim of this paper is to contribute to understanding the nature of specialist and generalist human capital by exploring the ways in which knowledge workers view their experience of working in specialist and generalist roles in pharmaceutical firms in Ireland and the UK.

Design/methodology/approach
– The findings are based on interviews with 55 knowledge workers employed in a range of scientific, technical and managerial positions in four Irish and two UK firms located in the pharmaceutical sector. Interviews were also conducted with nine human resource/training and development managers within these six firms.

Findings
– The findings suggest that the categorisation of human capital as either specialist or generalist is too rigid and does not take account of the fact that individuals may themselves choose to shape their careers by investing in a range of education, training and development opportunities that will enable them to move between specialist and generalist roles.

Originality/value
– The paper unpacks the concepts of specialist and generalist human capital from an employee perspective and challenges the sharp distinction that is made between specialist and generalist human capital.