Protein structure prediction servers at University College London

A number of state-of-the-art protein structure prediction servers have been developed by researchers working in the Bioinformatics Unit at University College London. The popular PSIPRED server allows users to perform secondary structure prediction, transmembrane topology prediction and protein fold recognition. More recent servers include DISOPRED for the prediction of protein dynamic disorder and DomPred for domain boundary prediction.

Secondary structure prediction with support vector machines

Motivation: A new method that uses support vector machines (SVMs) to predict protein secondary structure is described and evaluated. The study is designed to develop a reliable prediction method using an alternative technique and to investigate the applicability of SVMs to this type of bioinformatics problem. Methods: Binary SVMs are trained to discriminate between two structural classes. The binary classifiers are combined in several ways to predict multi-class secondary structure. Results: The average three-state prediction accuracy per protein (Q3) is estimated by cross-validation to be 77.07 ± 0.26% with a segment overlap (Sov) score of 73.32 ± 0.39%. The SVM performs similarly to the 'state-of-the-art' PSIPRED prediction method on a non-homologous test set of 121 proteins despite being trained on substantially fewer examples. A simple consensus of the SVM, PSIPRED and PROFsec achieves significantly higher prediction accuracy than the individual methods. Availability: The SVM classifier is available from the authors. Work is in progress to make the method available on-line and to integrate the SVM predictions into the PSIPRED server.

FunFOLDQA: a quality assessment tool for protein-ligand binding site residue predictions

The estimation of prediction quality is important because without quality measures, it is difficult to determine the usefulness of a prediction. Currently, methods for ligand binding site residue predictions are assessed in the function prediction category of the biennial Critical Assessment of Techniques for Protein Structure Prediction (CASP) experiment, utilizing the Matthews Correlation Coefficient (MCC) and Binding-site Distance Test (BDT) metrics. However, the assessment of ligand binding site predictions using such metrics requires the availability of solved structures with bound ligands. Thus, we have developed a ligand binding site quality assessment tool, FunFOLDQA, which utilizes protein feature analysis to predict ligand binding site quality prior to the experimental solution of the protein structures and their ligand interactions. The FunFOLDQA feature scores were combined using: simple linear combinations, multiple linear regression and a neural network. The neural network produced significantly better results for correlations to both the MCC and BDT scores, according to Kendall’s τ, Spearman’s ρ and Pearson’s r correlation coefficients, when tested on both the CASP8 and CASP9 datasets. The neural network also produced the largest Area Under the Curve score (AUC) when Receiver Operator Characteristic (ROC) analysis was undertaken for the CASP8 dataset. Furthermore, the FunFOLDQA algorithm incorporating the neural network, is shown to add value to FunFOLD, when both methods are employed in combination. This results in a statistically significant improvement over all of the best server methods, the FunFOLD method (6.43%), and one of the top manual groups (FN293) tested on the CASP8 dataset. The FunFOLDQA method was also found to be competitive with the top server methods when tested on the CASP9 dataset. To the best of our knowledge, FunFOLDQA is the first attempt to develop a method that can be used to assess ligand binding site prediction quality, in the absence of experimental data.

Real-time identification and modelling in pervasive mining

This paper introduces an architecture for identifying and modelling in real-time at a copper mine using new technologies as M2M and cloud computing with a server in the cloud and an Android client inside the mine. The proposed design brings up pervasive mining, a system with wider coverage, higher communication efficiency, better fault-tolerance, and anytime anywhere availability. This solution was designed for a plant inside the mine which cannot tolerate interruption and for which their identification in situ, in real time, is an essential part of the system to control aspects such as instability by adjusting their corresponding parameters without stopping the process.

A low-cost wireless temperature sensor: evaluation for use in environmental applications

With a wide range of applications benefiting from dense network air temperature observations but with limitations of costs, existing siting guidelines and risk of damage to sensors, new methods are required to gain a high resolution understanding of the spatio-temporal patterns of urban meteorological phenomena such as the urban heat island or precision farming needs. With the launch of a new generation of low cost sensors it is possible to deploy a network to monitor air temperature at finer spatial resolutions. Here we investigate the Aginova Sentinel Micro (ASM) sensor with a bespoke radiation shield (together < US$150) which can provide secure near-real-time air temperature data to a server utilising existing (or user deployed) Wireless Fidelity (Wi-Fi) networks. This makes it ideally suited for deployment where wireless communications readily exist, notably urban areas. Assessment of the performance of the ASM relative to traceable standards in a water bath and atmospheric chamber show it to have good measurement accuracy with mean errors < ± 0.22 °C between -25 and 30 °C, with a time constant in ambient air of 110 ± 15 s. Subsequent field tests of it within the bespoke shield also had excellent performance (root-mean-square error = 0.13 °C) over a range of meteorological conditions relative to a traceable operational UK Met Office platinum resistance thermometer. These results indicate that the ASM and bespoke shield are more than fit-for-purpose for dense network deployment in urban areas at relatively low cost compared to existing observation techniques.

Cloud-assisted body area networks: state-of-the-art and future challenges

Body area networks (BANs) are emerging as enabling technology for many human-centered application domains such as health-care, sport, fitness, wellness, ergonomics, emergency, safety, security, and sociality. A BAN, which basically consists of wireless wearable sensor nodes usually coordinated by a static or mobile device, is mainly exploited to monitor single assisted livings. Data generated by a BAN can be processed in real-time by the BAN coordinator and/or transmitted to a server-side for online/offline processing and long-term storing. A network of BANs worn by a community of people produces large amount of contextual data that require a scalable and efficient approach for elaboration and storage. Cloud computing can provide a flexible storage and processing infrastructure to perform both online and offline analysis of body sensor data streams. In this paper, we motivate the introduction of Cloud-assisted BANs along with the main challenges that need to be addressed for their development and management. The current state-of-the-art is overviewed and framed according to the main requirements for effective Cloud-assisted BAN architectures. Finally, relevant open research issues in terms of efficiency, scalability, security, interoperability, prototyping, dynamic deployment and management, are discussed.

AmalgamScope: merging annotations data across the human genome

The past years have shown an enormous advancement in sequencing and array-based technologies, producing supplementary or alternative views of the genome stored in various formats and databases. Their sheer volume and different data scope pose a challenge to jointly visualize and integrate diverse data types. We present AmalgamScope a new interactive software tool focusing on assisting scientists with the annotation of the human genome and particularly the integration of the annotation files from multiple data types, using gene identifiers and genomic coordinates. Supported platforms include next-generation sequencing and microarray technologies. The available features of AmalgamScope range from the annotation of diverse data types across the human genome to integration of the data based on the annotational information and visualization of the merged files within chromosomal regions or the whole genome. Additionally, users can define custom transcriptome library files for any species and use the file exchanging distant server options of the tool.

A cross layer protocol for energy aware and critical data delivered applications using Wireless Sensor Networks

Environment monitoring applications using Wireless Sensor Networks (WSNs) have had a lot of attention in recent years. In much of this research tasks like sensor data processing, environment states and events decision making and emergency message sending are done by a remote server. A proposed cross layer protocol for two different applications where, reliability for delivered data, delay and life time of the network need to be considered, has been simulated and the results are presented in this paper. A WSN designed for the proposed applications needs efficient MAC and routing protocols to provide a guarantee for the reliability of the data delivered from source nodes to the sink. A cross layer based on the design given in [1] has been extended and simulated for the proposed applications, with new features, such as routes discovery algorithms added. Simulation results show that the proposed cross layer based protocol can conserve energy for nodes and provide the required performance such as life time of the network, delay and reliability.

A cross layer protocol based on mac and routing protocols for healthcare applications using Wireless Sensor Networks

Using Wireless Sensor Networks (WSNs) in healthcare systems has had a lot of attention in recent years. In much of this research tasks like sensor data processing, health states decision making and emergency message sending are done by a remote server. Many patients with lots of sensor data consume a great deal of communication resources, bring a burden to the remote server and delay the decision time and notification time. A healthcare application for elderly people using WSN has been simulated in this paper. A WSN designed for the proposed healthcare application needs efficient MAC and routing protocols to provide a guarantee for the reliability of the data delivered from the patients to the medical centre. Based on these requirements, A cross layer based on the modified versions of APTEEN and GinMAC has been designed and implemented, with new features, such as a mobility module and routes discovery algorithms have been added. Simulation results show that the proposed cross layer based protocol can conserve energy for nodes and provide the required performance such as life time of the network, delay and reliability for the proposed healthcare application.

MAC protocols and mobility management module for healthcare applications using Wireless Sensor Networks

Using Wireless Sensor Networks (WSNs) in healthcare systems has had a lot of attention in recent years. In much of this research tasks like sensor data processing, health states decision making and emergency message sending are done by a remote server. Many patients with lots of sensor data consume a great deal of communication resources, bring a burden to the remote server and delay the decision time and notification time. A healthcare application for elderly people using WSN has been simulated in this paper. A WSN designed for the proposed healthcare application needs efficient Medium Access Control (MAC) and routing protocols to provide a guarantee for the reliability of the data delivered from the patients to the medical centre. Based on these requirements, the GinMAC protocol including a mobility module has been chosen, to provide the required performance such as reliability for data delivery and energy saving. Simulation results show that this modification to GinMAC can offer the required performance for the proposed healthcare application.

MAC protocols and mobility management module for healthcare applications using wireless sensor networks

Using Wireless Sensor Networks (WSNs) in healthcare systems has had a lot of attention in recent years. In much of this research tasks like sensor data processing, health states decision making and emergency message sending are done by a remote server. Many patients with lots of sensor data consume a great deal of communication resources, bring a burden to the remote server and delay the decision time and notification time. A healthcare application for elderly people using WSN has been simulated in this paper. A WSN designed for the proposed healthcare application needs efficient MAC and routing protocols to provide a guarantee for the reliability of the data delivered from the patients to the medical centre. Based on these requirements, the GinMAC protocol including a mobility module has been chosen, to provide the required performance such as reliability for data delivery and energy saving. Simulation results show that this modification to GinMAC can offer the required performance for the proposed healthcare application.

In silico identification and characterization of protein-ligand binding sites

Protein–ligand binding site prediction methods aim to predict, from amino acid sequence, protein–ligand interactions, putative ligands, and ligand binding site residues using either sequence information, structural information, or a combination of both. In silico characterization of protein–ligand interactions has become extremely important to help determine a protein’s functionality, as in vivo-based functional elucidation is unable to keep pace with the current growth of sequence databases. Additionally, in vitro biochemical functional elucidation is time-consuming, costly, and may not be feasible for large-scale analysis, such as drug discovery. Thus, in silico prediction of protein–ligand interactions must be utilized to aid in functional elucidation. Here, we briefly discuss protein function prediction, prediction of protein–ligand interactions, the Critical Assessment of Techniques for Protein Structure Prediction (CASP) and the Continuous Automated EvaluatiOn (CAMEO) competitions, along with their role in shaping the field. We also discuss, in detail, our cutting-edge web-server method, FunFOLD for the structurally informed prediction of protein–ligand interactions. Furthermore, we provide a step-by-step guide on using the FunFOLD web server and FunFOLD3 downloadable application, along with some real world examples, where the FunFOLD methods have been used to aid functional elucidation.

Cross layer based protocols for energy aware and critical data delivery related applications using wireless sensor networks

Wireless Sensor Networks (WSNs) have been an exciting topic in recent years. The services offered by a WSN can be classified into three major categories: monitoring, alerting, and information on demand. WSNs have been used for a variety of applications related to the environment (agriculture, water and forest fire detection), the military, buildings, health (elderly people and home monitoring), disaster relief, and area or industrial monitoring. In most WSNs tasks like processing the sensed data, making decisions and generating emergency messages are carried out by a remote server, hence the need for efficient means of transferring data across the network. Because of the range of applications and types of WSN there is a need for different kinds of MAC and routing protocols in order to guarantee delivery of data from the source nodes to the server (or sink). In order to minimize energy consumption and increase performance in areas such as reliability of data delivery, extensive research has been conducted and documented in the literature on designing energy efficient protocols for each individual layer. The most common way to conserve energy in WSNs involves using the MAC layer to put the transceiver and the processor of the sensor node into a low power, sleep state when they are not being used. Hence the energy wasted due to collisions, overhearing and idle listening is reduced. As a result of this strategy for saving energy, the routing protocols need new solutions that take into account the sleep state of some nodes, and which also enable the lifetime of the entire network to be increased by distributing energy usage between nodes over time. This could mean that a combined MAC and routing protocol could significantly improve WSNs because the interaction between the MAC and network layers lets nodes be active at the same time in order to deal with data transmission. In the research presented in this thesis, a cross-layer protocol based on MAC and routing protocols was designed in order to improve the capability of WSNs for a range of different applications. Simulation results, based on a range of realistic scenarios, show that these new protocols improve WSNs by reducing their energy consumption as well as enabling them to support mobile nodes, where necessary. A number of conference and journal papers have been published to disseminate these results for a range of applications.

Studies on Anopheles (Kerteszia) homunculus Komp (Diptera: Culicidae)

The present findings suggest that Anopheles (Kerteszia) homunculus may comprise more than one species. The rDNA ITS2 sequence data corroborate the presence of An. homunculus l.s. in Mata Atlantica, southern Brazil, and suggest that specimens from Trinidad may belong to an unnamed morphologically similar species. There is a need for additional studies to establish the geographical distribution of An. homunculus l.s. in continental South America and in Trinidad, especially in southern Mata Atlantica, Brazil.

Protein identification pipeline for the homology-driven proteomics

Homology-driven proteomics is a major tool to characterize proteomes of organisms with unsequenced genomes. This paper addresses practical aspects of automated homology-driven protein identifications by LC-MS/MS on a hybrid LTQ orbitrap mass spectrometer. All essential software elements supporting the presented pipeline are either hosted at the publicly accessible web server, or are available for free download. (C) 2008 Elsevier B.V. All rights reserved.