Studying reactive processes with classical dynamics: rebinding dynamics in MbNO

A new surface-crossing algorithm suitable for describing bond-breaking and bond-forming processes in molecular dynamics simulations is presented. The method is formulated for two intersecting potential energy manifolds which dissociate to different adiabatic states. During simulations, crossings are detected by monitoring an energy criterion. If fulfilled, the two manifolds are mixed over a finite number of time steps, after which the system is propagated on the second adiabat and the crossing is carried out with probability one. The algorithm is extensively tested (almost 0.5 mu s of total simulation time) for the rebinding of NO to myoglobin. The unbound surface ((FeNO)-N-...) is represented using a standard force field, whereas the bound surface (Fe-NO) is described by an ab initio potential energy surface. The rebinding is found to be nonexponential in time, in agreement with experimental studies, and can be described using two time constants. Depending on the asymptotic energy separation between the manifolds, the short rebinding timescale is between 1 and 9 ps, whereas the longer timescale is about an order of magnitude larger. NO molecules which do not rebind within 1 ns are typically found in the Xenon-4 pocket, indicating the high affinity of NO to this region in the protein.

Actors and objects: A socio-technical networks approach for construction management research

We explore the contribution of socio-technical networks approaches to construction management research. These approaches are distinctive for their analysis of actors and objects as mutually constituted within socio-technical networks. They raise questions about the ways in which the content, meaning and use of technology is negotiated in practice, how particular technical configurations are elaborated in response to specific problems and why certain paths or solutions are adopted rather than others. We illustrate this general approach with three case studies: a historical study of the development of reinforced concrete in France, the UK and the US, the recent introduction of 3D-CAD software into four firms and an analysis of the uptake of environmental assessment technologies in the UK since 1990. In each we draw out the ways in which various technologies shaped and were shaped by different socio-technical networks. We conclude with a reflection on the contributions of socio-technical network analysis for more general issues including the study of innovation and analyses of context and power.

Spectacle and value in classical Hollywood cinema

This is a primarily meta-critical essay and is in direct dialogue with the argument presented in my essay on Gone with the Wind (published in 'Screen'). Here, however, the emphasis is much more on the challenge my definition of spectacle represents for important traditions of film analysis, particularly ‘mise-en-scène criticism’. I argue for the possibility of spectacle to form part of the ‘organic’ whole of a film’s texture and form, while noting the challenge the concept represents (by dint of certain ideological associations and its taint of commercialism) with ‘organicist’ traditions of interpretative film analysis.

Meteorological phenomena in Western classical orchestral music

Depictions of the weather are common throughout the arts. Unlike in the visual arts, however, there has been little study of meteorological inspiration in music. This article catalogues and analyzes the frequencies with which weather is depicted in a sample of classical orchestral music. The depictions vary from explicit mimicry using traditional and specialized orchestral instruments, through to subtle suggestions. It is found that composers are generally influenced by their own environment in the type of weather they choose to represent. As befits the national stereotype, British composers seem disproportionately keen to depict the UK's variable weather patterns and stormy coastline