Automated tertiary structure prediction with accurate local model quality assessment using the IntFOLD-TS method

The IntFOLD-TS method was developed according to the guiding principle that the model quality assessment would be the most critical stage for our template based modelling pipeline. Thus, the IntFOLD-TS method firstly generates numerous alternative models, using in-house versions of several different sequence-structure alignment methods, which are then ranked in terms of global quality using our top performing quality assessment method – ModFOLDclust2. In addition to the predicted global quality scores, the predictions of local errors are also provided in the resulting coordinate files, using scores that represent the predicted deviation of each residue in the model from the equivalent residue in the native structure. The IntFOLD-TS method was found to generate high quality 3D models for many of the CASP9 targets, whilst also providing highly accurate predictions of their per-residue errors. This important information may help to make the 3D models that are produced by the IntFOLD-TS method more useful for guiding future experimental work

Citation and peer review of data: moving towards formal data publication

This paper discusses many of the issues associated with formally publishing data in academia, focusing primarily on the structures that need to be put in place for peer review and formal citation of datasets. Data publication is becoming increasingly important to the scientific community, as it will provide a mechanism for those who create data to receive academic credit for their work and will allow the conclusions arising from an analysis to be more readily verifiable, thus promoting transparency in the scientific process. Peer review of data will also provide a mechanism for ensuring the quality of datasets, and we provide suggestions on the types of activities one expects to see in the peer review of data. A simple taxonomy of data publication methodologies is presented and evaluated, and the paper concludes with a discussion of dataset granularity, transience and semantics, along with a recommended human-readable citation syntax.

The system identification and control of Hammerstein system using non-uniform rational B-spline neural network and particle swarm optimization

In this paper a new system identification algorithm is introduced for Hammerstein systems based on observational input/output data. The nonlinear static function in the Hammerstein system is modelled using a non-uniform rational B-spline (NURB) neural network. The proposed system identification algorithm for this NURB network based Hammerstein system consists of two successive stages. First the shaping parameters in NURB network are estimated using a particle swarm optimization (PSO) procedure. Then the remaining parameters are estimated by the method of the singular value decomposition (SVD). Numerical examples including a model based controller are utilized to demonstrate the efficacy of the proposed approach. The controller consists of computing the inverse of the nonlinear static function approximated by NURB network, followed by a linear pole assignment controller.

A holistic method to assess building energy efficiency combining D-S theory and the evidential reasoning approach

The assessment of building energy efficiency is one of the most effective measures for reducing building energy consumption. This paper proposes a holistic method (HMEEB) for assessing and certifying building energy efficiency based on the D-S (Dempster-Shafer) theory of evidence and the Evidential Reasoning (ER) approach. HMEEB has three main features: (i) it provides both a method to assess and certify building energy efficiency, and exists as an analytical tool to identify improvement opportunities; (ii) it combines a wealth of information on building energy efficiency assessment, including identification of indicators and a weighting mechanism; and (iii) it provides a method to identify and deal with inherent uncertainties within the assessment procedure. This paper demonstrates the robustness, flexibility and effectiveness of the proposed method, using two examples to assess the energy efficiency of two residential buildings, both located in the ‘Hot Summer and Cold Winter’ zone in China. The proposed certification method provides detailed recommendations for policymakers in the context of carbon emission reduction targets and promoting energy efficiency in the built environment. The method is transferable to other countries and regions, using an indicator weighting system to modify local climatic, economic and social factors.

Retrieval of mesospheric electron densities using an optimal estimation inverse method

We present a new method to determine mesospheric electron densities from partially reflected medium frequency radar pulses. The technique uses an optimal estimation inverse method and retrieves both an electron density profile and a gradient electron density profile. As well as accounting for the absorption of the two magnetoionic modes formed by ionospheric birefringence of each radar pulse, the forward model of the retrieval parameterises possible Fresnel scatter of each mode by fine electronic structure, phase changes of each mode due to Faraday rotation and the dependence of the amplitudes of the backscattered modes upon pulse width. Validation results indicate that known profiles can be retrieved and that χ2 tests upon retrieval parameters satisfy validity criteria. Application to measurements shows that retrieved electron density profiles are consistent with accepted ideas about seasonal variability of electron densities and their dependence upon nitric oxide production and transport.

Fast median calculation method

The ever increasing demand for high image quality requires fast and efficient methods for noise reduction. The best-known order-statistics filter is the median filter. A method is presented to calculate the median on a set of N W-bit integers in W/B time steps. Blocks containing B-bit slices are used to find B-bits of the median; using a novel quantum-like representation allowing the median to be computed in an accelerated manner compared to the best-known method (W time steps). The general method allows a variety of designs to be synthesised systematically. A further novel architecture to calculate the median for a moving set of N integers is also discussed.

Measurement of intrinsic properties of amyloid fibrils by the peak force QNM method

We report the investigation of the mechanical properties of different types of amyloid fibrils by the peak force quantitative nanomechanical (PF-QNM) technique. We demonstrate that this technique correctly measures the Young’s modulus independent of the polymorphic state and the cross-sectional structural details of the fibrils, and we show that values for amyloid fibrils assembled from heptapeptides, a-synuclein, Ab(1–42), insulin, b-lactoglobulin,lysozyme, ovalbumin, Tau protein and bovine serum albumin all fall in the range of 2–4 GPa.

Development and application of a method for the purification of free shigatoxigenic bacteriophage from environmental samples

Shiga toxin producing Escherichia coli (STEC) strains are foodborne pathogens whose ability to produce Shiga toxin (Stx) is due to the integration of Stx-encoding lambdoid bacteriophage (Stx phage). Circulating, infective Stx phages are very difficult to isolate, purify and propagate such that there is no information on their genetic composition and properties. Here we describe a novel approach that exploits the phage's ability to infect their host and form a lysogen, thus enabling purification of Stx phages by a series of sequential lysogen isolation and induction steps. A total of 15 Stx phages were rigorously purified from water samples in this way, classified by TEM and genotyped using a PCR-based multi-loci characterisation system. Each phage possessed only one variant of each target gene type, thus confirming its purity, with 9 of the 15 phages possessing a short tail-spike gene and identified by TEM as Podoviridae. The remaining 6 phages possessed long tails, four of which appeared to be contractile in nature (Myoviridae) and two of which were morphologically very similar to bacteriophage lambda (Siphoviridae).