Structure and dynamics of nanoconfined water and aqueous solutions

This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within different types of nanopores, synthetic and biological. Currently, this is a branch of water science that has attracted enormous attention of researchers from different fields interested to extend the understanding of the anomalous properties of bulk water to the nanoscopic domain. From a fundamental perspective, the interactions of water and solutes with a confining surface dramatically modify the liquid's structure and, consequently, both its thermodynamical and dynamical behaviors, breaking the validity of the classical thermodynamic and phenomenological description of the transport properties of aqueous systems. Additionally, man-made nanopores and porous materials have emerged as promising solutions to challenging problems such as water purification, biosensing, nanofluidic logic and gating, and energy storage and conversion, while aquaporin, ion channels, and nuclear pore complex nanopores regulate many biological functions such as the conduction of water, the generation of action potentials, and the storage of genetic material. In this work, the more recent experimental and molecular simulations advances in this exciting and rapidly evolving field will be reported and critically discussed

The Liberal Playground: Susan Isaacs, Psychoanalysis and Progressive Education in the Interwar Era

The Cambridge Malting House, an experimental school, serves here as a case study for investigating the tensions within 1920s liberal elites between their desire to abandon some Victorian and Edwardian sets of values in favour of more democratic ones, and at the same time their insistence on preserving themselves as an integral part of the English upper class. Susan Isaacs, the manager of the Malting House, provided the parents – some of whom were the most famous scientists and intellectuals of their age – with an opportunity to fulfil their ‘fantasy’ of bringing up children in total freedom. In retrospect, however, she deeply criticized those from their milieu for not fully understanding the real socio-cultural implications of their ideological decision to make independence and freedom the core values in their children’s education. Thus, 1920s progressive education is a paradigmatic case study of the cultural and ideological inner contradictions within liberal thought in the interwar era. The article also shows how psychoanalysis – which attracted many progressive educators – played a crucial role in providing liberals of all sorts with a new language to articulate their political visions, but, at the same time, explored the limits of the liberal discourse as a whole

'Creative diversity’: UK public service broadcasting after multiculturalism

This is an Author's Accepted Manuscript of an article published in Popular Communication: The International Journal of Media and Culture, 11(3), 227-241, 2013, copyright Taylor & Francis, available online at: http://www.tandfonline.com/10.1080/15405702.2013.810081.Through a critical review of recent literature and policy concepts, this article puts together history and analysis to consider the relationship between race and UK public service broadcasting. Building on earlier work that recognizes a paradigmatic shift from multiculturalism to cultural diversity, this article identifies a third phase, “creative diversity.” Creative diversity provides a further incremental depoliticization of race in public service broadcasting contexts. Here, ideas of quality and creativity are foregrounded over (structural) questions of (in)equality or the positive recognition of social and cultural difference. The article situates the rise of creative diversity alongside parallel developments in the “crisis of multiculturalism,” UK equality legislative frameworks, and creative industries policy. It is argued that creative diversity shifts the paradigm of the multicultural problem (in public service broadcasting), enables the “marketization” of television and multiculture, and ultimately continues to safeguard the interests of public service broadcasting

The role of digital tools in providing youth mental health: results from an international multi-center study

Since the traditional mental health system showed significant limitations in the early identification, diagnosis and treatment of the current new youth psychopathological trajectories, by substantially failing in targeting the needs of the current young generation, there is the demand to redesign and digitally adapt youth mental health care and systems. Indeed, the level of digital literacy and the level of digital competency and knowledge in the field of digital psychiatry is still under-investigated among mental health professionals, particularly in youth mental health. Therefore, we aimed at: (a) carrying out a post-hoc analysis of an international multi-centre study, to investigate the opinions of mental health professionals regarding the feasibility, efficacy and clinical experience in delivering digital mental health interventions (DMHIs) in youths; (b) providing a comprehensive overview on the integrated digitally-based youth mental health care models and innovations. Mental health professionals declared the lack of a formal training in digital psychiatry, particularly in youth mental health. Subjects who received a formal theoretical/practical training on DMHIs displayed a statistical trend towards a positive feasibility of digital psychiatry in youth mental health (p = 0.053) and a perceived increased efficacy of digital psychiatry in youths (p = 0.051). Respondents with higher Digital Psychiatry Opinion (DPO) scores reported a positive perceived feasibility of DMHIs in youths (p < 0.041) and are more prone to deliver DMHIs to young people (p < 0.001). Respondents with higher knowledge scores (KS) declared that DMHIs are more effective in youth mental health (p < 0.001). Overall, the digitalisation indeed allowed young people to keep in touch with a mental health professional, facilitating a more dynamic and fluid mental health care access and monitoring, generally preferred and considered more feasible by post-Millennial youngsters. Accordingly, our findings demonstrated that mental health professionals are more prone to offer DMHIs in youth mental health, particularly whether previously trained and knowledgeable on the topic

“Chameleonic” backbone hydrogen bonds in protein binding and as drug targets

We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such interactions as “chameleonic” BHBs, CBHBs, precisely to account for their tendency to change the structural prescription of the PDB for the opposite bonding propensity in solution. We also find a significant enrichment of protein binding sites in CBHBs, relate them to local water exposure and analyze their behavior as ligand/drug targets. Thus, the dynamic analysis of hydrogen bond propensity might lay the foundations for new tools of interest in protein binding-site prediction and in lead optimization for drug design

Hydrogen Bond Dynamic Propensity Studies for Protein Binding and Drug Design.

We study the dynamic propensity of the backbone hydrogen bonds of the protein MDM2 (the natural regulator of the tumor suppressor p53) in order to determine its binding properties. This approach is fostered by the observation that certain backbone hydrogen bonds at the p53-binding site exhibit a dynamical propensity in simulations that differs markedly form their state-value (that is, formed/not formed) in the PDB structure of the apo protein. To this end, we conduct a series of hydrogen bond propensity calculations in different contexts: 1) computational alanine-scanning studies of the MDM2-p53 interface; 2) the formation of the complex of MDM2 with the disruptive small molecule Nutlin-3a (dissecting the contribution of the different molecular fragments) and 3) the binding of a series of small molecules (drugs) with different affinities for MDM2. Thus, the relevance of the hydrogen bond propensity analysis for protein binding studies and as a useful tool to complement existing methods for drug design and optimization will be made evident

Structural and dynamical aspects of water in contact with a hydrophobic surface

By means of molecular dynamics simulations we study the structure and dynamics of water molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of the distributions of a local structural index indicates that the water molecules proximal to the graphene layer are considerably more structured than the rest and, thus, than the bulk. This structuring effect is lost in a few angstroms and is basically independent of temperature for a range studied comprising parts of both the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first neighbors