CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function

Molecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreement with recent experimental results. The experimentally observed and calculated infrared spectra of CO after dissociation are also in good agreement. We compared the results with data from simulations of WT myoglobin. As the time resolution of experimental techniques is increased, theoretical methods and models can be validated at the atomic scale by direct comparison with experiment.

Understanding your digital identity

The term “Digital Identity” is used here to describe the persona a person projects across the internet. Your Digital Identity as perceived by other people is made up of material that you post yourself (for example photographs on Flickr and your own web page) but it also is made up of material other people put there about you (blog posts that mention you, photographs in which you are tagged). The “This is Me” project has developed resources that can be used by students and others to appreciate what their Digital Identity is and how they can control it to help present the persona with the reputation that they want.

Knowing who likes who: The early developmental basis of coalition understanding

Group biases based on broad category membership appear early in human development. However, like many other primates humans inhabit social worlds also characterised by small groups of social coalitions which are not demarcated by visible signs or social markers. A critical cognitive challenge for a young child is thus how to extract information concerning coalition structure when coalitions are dynamic and may lack stable and outwardly visible cues to membership. Therefore, the ability to decode behavioural cues of affiliations present in everyday social interactions between individuals would have conferred powerful selective advantages during our evolution. This would suggest that such an ability may emerge early in life, however, little research has investigated the developmental origins of such processing. The present paper will review recent empirical research which indicates that in the first 2 years of life infants achieve a host of social-cognitive abilities that make them well adapted to processing coalition-affiliations of others. We suggest that such an approach can be applied to better understand the origins of intergroup attitudes and biases. Copyright © 2010 John Wiley & Sons, Ltd.

Understanding UK construction professional services exports: definitions and characteristics

Services are very important to the UK balance of trade; a surplus has been recorded for trade in services every year since 1966. Construction professional services exports (CPS), which cover architecture, engineering and surveying (AES), have also increased, contributing over £3bn to the UK trade balance in 2007. The changing environment of construction professional services exports complicates the validity of the characteristics and definitions of services as described in the research literature and official export statistics. Through semi-structured interviews undertaken with large consulting engineers and a round-table discussion with industry and government representatives, the research found that the impact of globalisation and the changes in the construction business environment, such as increasing foreign ownership and changing forms of procurement, are not fully reflected in the official statistics. There have also been rapid changes in technology, procurement and methods of delivery which have impacted exporting AES firms and a more appropriate set of characteristics is needed to better reflect the project-specific and knowledge-intensive nature of AES firms.

Stratospheric temperature trends: our evolving understanding

We review the scientific literature since the 1960s to examine the evolution of modeling tools and observations that have advanced understanding of global stratospheric temperature changes. Observations show overall cooling of the stratosphere during the period for which they are available (since the late 1950s and late 1970s from radiosondes and satellites, respectively), interrupted by episodes of warming associated with volcanic eruptions, and superimposed on variations associated with the solar cycle. There has been little global mean temperature change since about 1995. The temporal and vertical structure of these variations are reasonably well explained bymodels that include changes in greenhouse gases, ozone, volcanic aerosols, and solar output, although there are significant uncertainties in the temperature observations and regarding the nature and influence of past changes in stratospheric water vapor. As a companion to a recent WIREs review of tropospheric temperature trends, this article identifies areas of commonality and contrast between the tropospheric and stratospheric trend literature. For example, the increased attention over time to radiosonde and satellite data quality has contributed to better characterization of uncertainty in observed trends both in the troposphere and in the lower stratosphere, and has highlighted the relative deficiency of attention to observations in the middle and upper stratosphere. In contrast to the relatively unchanging expectations of surface and tropospheric warming primarily induced by greenhouse gas increases, stratospheric temperature change expectations have arisen from experiments with a wider variety of model types, showingmore complex trend patterns associated with a greater diversity of forcing agents.