Immersive Projection for biochemical pattern matching

In all biological processes, protein molecules and other small molecules interact to function and form transient macromolecular complexes. This interaction of two or more molecules can be described by a docking event. Docking is an important phase for structure-based drug design strategies, as it can be used as a method to simulate protein-ligand interactions. Various docking programs exist that allow automated docking, but most of them have limited visualization and user interaction. It would be advantageous if scientists could visualize the molecules participating in the docking process, manipulate their structures and manually dock them before submitting the new conformations to an automated docking process in an immersive environment, which can help stimulate the design/docking process. This also could greatly reduce docking time and resources. To achieve this, we propose a new virtual modelling/docking program, whereby the advantages of virtual modelling programs and the efficiency of the algorithms in existing docking programs will be merged.

Running Climate Models On The NERC Cluster Grid Using G-Rex

Compute grids are used widely in many areas of environmental science, but there has been limited uptake of grid computing by the climate modelling community, partly because the characteristics of many climate models make them difficult to use with popular grid middleware systems. In particular, climate models usually produce large volumes of output data, and running them usually involves complicated workflows implemented as shell scripts. For example, NEMO (Smith et al. 2008) is a state-of-the-art ocean model that is used currently for operational ocean forecasting in France, and will soon be used in the UK for both ocean forecasting and climate modelling. On a typical modern cluster, a particular one year global ocean simulation at 1-degree resolution takes about three hours when running on 40 processors, and produces roughly 20 GB of output as 50000 separate files. 50-year simulations are common, during which the model is resubmitted as a new job after each year. Running NEMO relies on a set of complicated shell scripts and command utilities for data pre-processing and post-processing prior to job resubmission. Grid Remote Execution (G-Rex) is a pure Java grid middleware system that allows scientific applications to be deployed as Web services on remote computer systems, and then launched and controlled as if they are running on the user's own computer. Although G-Rex is general purpose middleware it has two key features that make it particularly suitable for remote execution of climate models: (1) Output from the model is transferred back to the user while the run is in progress to prevent it from accumulating on the remote system and to allow the user to monitor the model; (2) The client component is a command-line program that can easily be incorporated into existing model work-flow scripts. G-Rex has a REST (Fielding, 2000) architectural style, which allows client programs to be very simple and lightweight and allows users to interact with model runs using only a basic HTTP client (such as a Web browser or the curl utility) if they wish. This design also allows for new client interfaces to be developed in other programming languages with relatively little effort. The G-Rex server is a standard Web application that runs inside a servlet container such as Apache Tomcat and is therefore easy to install and maintain by system administrators. G-Rex is employed as the middleware for the NERC1 Cluster Grid, a small grid of HPC2 clusters belonging to collaborating NERC research institutes. Currently the NEMO (Smith et al. 2008) and POLCOMS (Holt et al, 2008) ocean models are installed, and there are plans to install the Hadley Centre’s HadCM3 model for use in the decadal climate prediction project GCEP (Haines et al., 2008). The science projects involving NEMO on the Grid have a particular focus on data assimilation (Smith et al. 2008), a technique that involves constraining model simulations with observations. The POLCOMS model will play an important part in the GCOMS project (Holt et al, 2008), which aims to simulate the world’s coastal oceans. A typical use of G-Rex by a scientist to run a climate model on the NERC Cluster Grid proceeds as follows :(1) The scientist prepares input files on his or her local machine. (2) Using information provided by the Grid’s Ganglia3 monitoring system, the scientist selects an appropriate compute resource. (3) The scientist runs the relevant workflow script on his or her local machine. This is unmodified except that calls to run the model (e.g. with “mpirun”) are simply replaced with calls to "GRexRun" (4) The G-Rex middleware automatically handles the uploading of input files to the remote resource, and the downloading of output files back to the user, including their deletion from the remote system, during the run. (5) The scientist monitors the output files, using familiar analysis and visualization tools on his or her own local machine. G-Rex is well suited to climate modelling because it addresses many of the middleware usability issues that have led to limited uptake of grid computing by climate scientists. It is a lightweight, low-impact and easy-to-install solution that is currently designed for use in relatively small grids such as the NERC Cluster Grid. A current topic of research is the use of G-Rex as an easy-to-use front-end to larger-scale Grid resources such as the UK National Grid service.

Validation of ocean model syntheses against hydrography using a new web application

Results are presented from a new web application called OceanDIVA - Ocean Data Intercomparison and Visualization Application. This tool reads hydrographic profiles and ocean model output and presents the data on either depth levels or isotherms for viewing in Google Earth, or as probability density functions (PDFs) of regional model-data misfits. As part of the CLIVAR Global Synthesis and Observations Panel, an intercomparison of water mass properties of various ocean syntheses has been undertaken using OceanDIVA. Analysis of model-data misfits reveals significant differences between the water mass properties of the syntheses, such as the ability to capture mode water properties.

On the generation mechanisms of short-scale unbalanced modes in rotating two-layer flows with vertical shear

We report on the results of a laboratory investigation using a rotating two-layer annulus experiment, which exhibits both large-scale vortical modes and short-scale divergent modes. A sophisticated visualization method allows us to observe the flow at very high spatial and temporal resolution. The balanced long-wavelength modes appear only when the Froude number is supercritical (i.e. $F\,{>}\,F_\mathrm{critical}\,{\equiv}\, \upi^2/2$), and are therefore consistent with generation by a baroclinic instability. The unbalanced short-wavelength modes appear locally in every single baroclinically unstable flow, providing perhaps the first direct experimental evidence that all evolving vortical flows will tend to emit freely propagating inertia–gravity waves. The short-wavelength modes also appear in certain baroclinically stable flows. We infer the generation mechanisms of the short-scale waves, both for the baro-clinically unstable case in which they co-exist with a large-scale wave, and for the baroclinically stable case in which they exist alone. The two possible mechanisms considered are spontaneous adjustment of the large-scale flow, and Kelvin–Helmholtz shear instability. Short modes in the baroclinically stable regime are generated only when the Richardson number is subcritical (i.e. $\hbox{\it Ri}\,{<}\,\hbox{\it Ri}_\mathrm{critical}\,{\equiv}\, 1$), and are therefore consistent with generation by a Kelvin–Helmholtz instability. We calculate five indicators of short-wave generation in the baroclinically unstable regime, using data from a quasi-geostrophic numerical model of the annulus. There is excellent agreement between the spatial locations of short-wave emission observed in the laboratory, and regions in which the model Lighthill/Ford inertia–gravity wave source term is large. We infer that the short waves in the baroclinically unstable fluid are freely propagating inertia–gravity waves generated by spontaneous adjustment of the large-scale flow.

A calibrated, non-invasive method for measuring the internal interface height field at high resolution in the rotating, two-layer annulus

We describe a remote sensing method for measuring the internal interface height field in a rotating, two-layer annulus laboratory experiment. The method is non-invasive, avoiding the possibility of an interaction between the flow and the measurement device. The height fields retrieved are accurate and highly resolved in both space and time. The technique is based on a flow visualization method developed by previous workers, and relies upon the optical rotation properties of the working liquids. The previous methods returned only qualitative interface maps, however. In the present study, a technique is developed for deriving quantitative maps by calibrating height against the colour fields registered by a camera which views the flow from above. We use a layer-wise torque balance analysis to determine the equilibrium interface height field analytically, in order to derive the calibration curves. With the current system, viewing an annulus of outer radius 125 mm and depth 250 mm from a distance of 2 m, the inferred height fields have horizontal, vertical and temporal resolutions of up to 0.2 mm, 1 mm and 0.04 s, respectively.

Analysis and application of ichnofabrics

Bioturbation at all scales, which tends to replace the primary fabric of a sediment by the ichnofabric (the overall fabric of a sediment that has been bioturbated), is now recognised as playing a major role in facies interpretation. The manner in which the substrate may be colonized, and the physical, chemical and ecological controls (grainsize, sedimentation rate, oxygenation, nutrition, salinity, ethology, community structure and succession), together with the several ways in which the substrate is tiered by bioturbators, are the factors and processes that determine the nature of the ichnofabric. Eleven main styles of substrate tiering are described, ranging from single, pioneer colonization to complex tiering under equilibria, their modification under environmental deterioration and amelioration, and diagenetic enhancement or obscuration. Ichnofabrics may be assessed by four attributes: primary sedimentary factors, Bioturbation Index (BI), burrow size and frequency, and ichnological diversity. Construction of tier and ichnofabric constituent diagrams aid visualization and comparison. The breaks or changes in colonization and style of tiering at key stratal surfaces accentuate the surfaces, and many reflect a major environmental shift of the trace-forming biota. due to change in hydrodynamic regime (leading to non-deposition and/or erosion and/or lithification), change in salinity regime, or subaerial exposure. The succession of gradational or abrupt changes in ichnofabric through genetically related successions, together with changes in colonization and tiering across event beds, may also be interpreted in terms of changes in environmental parameters. It is not the ichnotaxa per se that are important in discriminating between ichnofabrics, but rather the environmental conditions that determine the overall style of colonization. Fabrics composed of different ichnotaxa (and different taphonomies) but similar tier structure and ichnoguild may form in similar environments of different age or different latitude. Appreciation of colonization and tiering styles places ancient ichnofabrics on a sound processrelated basis for environmental interpretation. (C) 2002 Elsevier Science B.V. All rights reserved.

Mediterranean ecosystems: problems and tools for conservation

Mediterranean ecosystems rival tropical ecosystems in terms of plant biodiversity. The Mediterranean Basin (MB) itself hosts 25 000 plant species, half of which are endemic. This rich biodiversity and the complex biogeographical and political issues make conservation a difficult task in the region. Species, habitat, ecosystem and landscape approaches have been used to identify conservation targets at various scales: ie, European, national, regional and local. Conservation decisions require adequate information at the species, community and habitat level. Nevertheless and despite recent improvements/efforts, this information is still incomplete, fragmented and varies from one country to another. This paper reviews the biogeographic data, the problems arising from current conservation efforts and methods for the conservation assessment and prioritization using GIS. GIS has an important role to play for managing spatial and attribute information on the ecosystems of the MB and to facilitate interactions with existing databases. Where limited information is available it can be used for prediction when directly or indirectly linked to externally built models. As well as being a predictive tool today GIS incorporate spatial techniques which can improve the level of information such as fuzzy logic, geostatistics, or provide insight about landscape changes such as 3D visualization. Where there are limited resources it can assist with identifying sites of conservation priority or the resolution of environmental conflicts (scenario building). Although not a panacea, GIS is an invaluable tool for improving the understanding of Mediterranean ecosystems and their dynamics and for practical management in a region that is under increasing pressure from human impact.

Fast training of self organizing maps for the visual exploration of molecular compounds

Visual exploration of scientific data in life science area is a growing research field due to the large amount of available data. The Kohonen’s Self Organizing Map (SOM) is a widely used tool for visualization of multidimensional data. In this paper we present a fast learning algorithm for SOMs that uses a simulated annealing method to adapt the learning parameters. The algorithm has been adopted in a data analysis framework for the generation of similarity maps. Such maps provide an effective tool for the visual exploration of large and multi-dimensional input spaces. The approach has been applied to data generated during the High Throughput Screening of molecular compounds; the generated maps allow a visual exploration of molecules with similar topological properties. The experimental analysis on real world data from the National Cancer Institute shows the speed up of the proposed SOM training process in comparison to a traditional approach. The resulting visual landscape groups molecules with similar chemical properties in densely connected regions.

PRISM and ENES: a European approach to Earth system modelling

Europe's widely distributed climate modelling expertise, now organized in the European Network for Earth System Modelling (ENES), is both a strength and a challenge. Recognizing this, the European Union's Program for Integrated Earth System Modelling (PRISM) infrastructure project aims at designing a flexible and friendly user environment to assemble, run and post-process Earth System models. PRISM was started in December 2001 with a duration of three years. This paper presents the major stages of PRISM, including: (1) the definition and promotion of scientific and technical standards to increase component modularity; (2) the development of an end-to-end software environment (graphical user interface, coupling and I/O system, diagnostics, visualization) to launch, monitor and analyse complex Earth system models built around state-of-art community component models (atmosphere, ocean, atmospheric chemistry, ocean bio-chemistry, sea-ice, land-surface); and (3) testing and quality standards to ensure high-performance computing performance on a variety of platforms. PRISM is emerging as a core strategic software infrastructure for building the European research area in Earth system sciences. Copyright (c) 2005 John Wiley & Sons, Ltd.

A new linear initialization in SOM for biomolecular data

In the past decade, the amount of data in biological field has become larger and larger; Bio-techniques for analysis of biological data have been developed and new tools have been introduced. Several computational methods are based on unsupervised neural network algorithms that are widely used for multiple purposes including clustering and visualization, i.e. the Self Organizing Maps (SOM). Unfortunately, even though this method is unsupervised, the performances in terms of quality of result and learning speed are strongly dependent from the neuron weights initialization. In this paper we present a new initialization technique based on a totally connected undirected graph, that report relations among some intersting features of data input. Result of experimental tests, where the proposed algorithm is compared to the original initialization techniques, shows that our technique assures faster learning and better performance in terms of quantization error.

KNIME: the Konstanz Information Miner

The Konstanz Information Miner is a modular environment which enables easy visual assembly and interactive execution of a data pipeline. It is designed as a teaching, research and collaboration platform, which enables easy integration of new algorithms, data manipulation or visualization methods as new modules or nodes. In this paper we describe some of the design aspects of the underlying architecture and briefly sketch how new nodes can be incorporated.

Requirements for building information modeling based lean production management systems for construction

Smooth flow of production in construction is hampered by disparity between individual trade teams' goals and the goals of stable production flow for the project as a whole. This is exacerbated by the difficulty of visualizing the flow of work in a construction project. While the addresses some of the issues in Building information modeling provides a powerful platform for visualizing work flow in control systems that also enable pull flow and deeper collaboration between teams on and off site. The requirements for implementation of a BIM-enabled pull flow construction management software system based on the Last Planner System™, called ‘KanBIM’, have been specified, and a set of functional mock-ups of the proposed system has been implemented and evaluated in a series of three focus group workshops. The requirements cover the areas of maintenance of work flow stability, enabling negotiation and commitment between teams, lean production planning with sophisticated pull flow control, and effective communication and visualization of flow. The evaluation results show that the system holds the potential to improve work flow and reduce waste by providing both process and product visualization at the work face.

Mediterranean ecosystems: problems and tools for conservation

Mediterranean ecosystems rival tropical ecosystems in terms of plant biodiversity. The Mediterranean Basin (MB) itself hosts 25 000 plant species, half of which are endemic. This rich biodiversity and the complex biogeographical and political issues make conservation a difficult task in the region. Species, habitat, ecosystem and landscape approaches have been used to identify conservation targets at various scales: ie, European, national, regional and local. Conservation decisions require adequate information at the species, community and habitat level. Nevertheless and despite recent improvements/efforts, this information is still incomplete, fragmented and varies from one country to another. This paper reviews the biogeographic data, the problems arising from current conservation efforts and methods for the conservation assessment and prioritization using GIS. GIS has an important role to play for managing spatial and attribute information on the ecosystems of the MB and to facilitate interactions with existing databases. Where limited information is available it can be used for prediction when directly or indirectly linked to externally built models. As well as being a predictive tool today GIS incorporate spatial techniques which can improve the level of information such as fuzzy logic, geostatistics, or provide insight about landscape changes such as 3D visualization. Where there are limited resources it can assist with identifying sites of conservation priority or the resolution of environmental conflicts (scenario building). Although not a panacea, GIS is an invaluable tool for improving the understanding of Mediterranean ecosystems and their dynamics and for practical management in a region that is under increasing pressure from human impact.

Water-soluble, unimolecular containers based on amphiphilic multiarm star block copolymers

A new class of water-soluble, amphiphilic star block copolymers with a large number of arms was prepared by sequential atom transfer radical polymerization (ATRP) of n-butyl methacrylate (BMA) and poly( ethylene glycol) methyl ether methacrylate (PEGMA). As the macroinitiator for the ATRP, a 2-bromoisobutyric acid functionalized fourth-generation hyperbranched polyester (Boltorn H40) was used, which allowed the preparation of star polymers that contained on average 20 diblock copolymer arms. The synthetic concept was validated by AFM experiments, which allowed direct visualization of single molecules of the multiarm star block copolymers. DSC and SAXS experiments on bulk samples suggested a microphase-separated structure, in agreement with the core-shell architecture of the polymers. SAXS experiments on aqueous solutions indicated that the star block copolymers can be regarded as unimolecular micelles composed of a PBMA core and a diffuse PPEGMA corona. The ability of the polymers to encapsulate and release hydrophobic guests was evaluated using H-1 NMR spectroscopy. In dilute aqueous solution, these polymers act as unimolecular containers that can be loaded with up to 27 wt % hydrophobic guest molecules.

Pressure-dependent product distribution of citral hydrogenation over micelle-hosted Pd and Ru nanoparticles in supercritical carbon dioxide

In situ synthesis and testing of Ru and Pd nanoparticles as catalysts in the presence of ammonium perfluorohydrocarbo-carboxylate surfactant in supercritical carbon dioxide were carried out in a stainless steel batch reactor at 40 degrees C over a pressure range of 80-150 bar CO2/H-2. Direct Visualization of the formation of a supercritical phase at above 80 bar, followed by the formation of homogeneous microemulsions containing dispersed Ru nanoparticles and Pd nanoparticles in scCO(2) at above 95-100 bar, were conducted through a sapphire window reactor using a W-0 (molar water to surfactant ratio) of 30. The synthesised RU and Pd nanoparticles showed interesting product distributions in the selective hydrogenation of organic molecules, depending critically oil the density and polarity of the fluid (which ill turn depends on the pressure applied). Thus, selective hydrogenation of the citral molecule, which contains three reducible groups (aldehydes and double bonds at the 23 and 6,7 positions), is feasible Lis a chemical probe. (c) 2005 Elsevier Inc. All rights reserved.