Network properties of protein-decoy structures

Convergence of the vast sequence space of proteins into a highly restricted fold/conformational space suggests a simple yet unique underlying mechanism of protein folding that has been the subject of much debate in the last several decades. One of the major challenges related to the understanding of protein folding or in silico protein structure prediction is the discrimination of non-native structures/decoys from the native structure. Applications of knowledge-based potentials to attain this goal have been extensively reported in the literature. Also, scoring functions based on accessible surface area and amino acid neighbourhood considerations were used in discriminating the decoys from native structures. In this article, we have explored the potential of protein structure network (PSN) parameters to validate the native proteins against a large number of decoy structures generated by diverse methods. We are guided by two principles: (a) the PSNs capture the local properties from a global perspective and (b) inclusion of non-covalent interactions, at all-atom level, including the side-chain atoms, in the network construction accommodates the sequence dependent features. Several network parameters such as the size of the largest cluster, community size, clustering coefficient are evaluated and scored on the basis of the rank of the native structures and the Z-scores. The network analysis of decoy structures highlights the importance of the global properties contributing to the uniqueness of native structures. The analysis also exhibits that the network parameters can be used as metrics to identify the native structures and filter out non-native structures/decoys in a large number of data-sets; thus also has a potential to be used in the protein `structure prediction' problem.

Rural electrification: Optimising the choice between decentralised renewable energy sources and grid extension

The study presents an analysis aimed at choosing between off-grid solar photovoltaic, biomass gasifier based power generation and conventional grid extension for remote village electrification. The model provides a relation between renewable energy systems and the economical distance limit (EDL) from the existing grid point, based on life cycle cost (LCC) analysis, where the LCC of energy for renewable energy systems and grid extension will match. The LCC of energy feed to the village is arrived at by considering grid availability and operating hours of the renewable energy systems. The EDL for the biomass gasifier system of 25 kW capacities is 10.5 km with 6 h of daily operation and grid availability. However, the EDL for a similar 25 kW capacity photovoltaic system is 35 km for the same number of hours of operation and grid availability. The analysis shows that for villages having low load demand situated far away from the existing grid line, biomass gasification based systems are more cost competitive than photovoltaic systems or even compared to grid extension. (C) 2012 Elsevier Inc. All rights reserved.

Benefits of Electronic Wiring and Spacers on Lithium Storage in Nanostructured Lithium-Ion Battery Anodes

The demand for high power density lithium-ion batteries (LIBs) for diverse applications ranging from mobile electronics to electric vehicles have resulted in an upsurge in the development of nanostructured electrode materials worldwide. Graphite has been the anode of choice in commercial LiBs. Due to several detrimental electrochemical and environmental issues, efforts are now on to develop alternative non-carbonaceous anodes which are safe, nontoxic and cost effective and at the same time exhibit high lithium storage capacity and rate capability. Titania (TiO2) and tin (Sn) based systems have gained much attention as alternative anode materials. Nanostructuring of TiO2 and SnO2 have resulted in enhancement of structural stability and electrochemical performances. Additionally, electronic wiring of mesoporous materials using carbon also effectively enhanced electronic conductivity of mesoporous electrode materials. We discuss in this article the beneficial influence of structural spacers and electronic wiring in anatase titania (TiO2) and tin dioxide (SnO2).

Design and Application of a new Multiscale Multidirectional Non-subsampled Filter Bank

We propose a new method for design of computationally efficient nonsubsampled multiscale multidirectional filter bank with perfect reconstruction (PR). This filter bank is composed of two nonsubsampled filter banks, for multiscale decomposition and for directional expansion. For multiscale decomposition, we transform the 1-D equivalent subband filters directly into 2-D equivalent subband filters. The computational cost is considerably reduced by avoiding the computation of 2-D convolutions. The multidirectional decomposition utilizes fan filters. A new method for design of 2-D zero phase FIR fan filter transformation function is developed. This method also aids the transformation of a 1-D filter bank to a 2-D multidirectional filter bank. The potential application of the proposed filter bank is illustrated by comparing the image denoising performance of the proposed filter bank with other design method that exist in available literature.

Multivalent Cu-Doped ZnO Nanoparticles with Full Solar Spectrum Absorbance and Enhanced Photoactivity

Full solar spectrum absorbers are widely pursued for applications related to photocatalysis and photovoltaics. Here we report multivalent Cu-doped ZnO nanoparticles which exhibit full solar spectrum absorbance and high photoactivity. Metathesis-based, green-chemical approaches with synthesis yield of similar to 100% are used. Cu incorporation in ZnO results in an increase of average solar spectrum absorbance from a mere 0.4% to 34%. On the other hand, (Zn, Cu)0 composites result in materials with up to 64% average solar spectrum absorbance. Doped systems operate well under both visible and UV illumination. The nanomaterials prepared are characterized by using X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET) surface area analysis, and X-ray photoelectron spectroscopy (XPS). Photocatalysts explored have particle sizes >= 50 nm. This is deliberately done in order to avoid the nanotoxic size regime of ZnO. Despite the large particle size and low specific surface area (<20 m(2).g(-1)), the best catalyst reported here compare favorably with recent reports on ZnO based systems. Using X-photoelectron spectroscopy and synthesis property correlations, we infer that the presence of multivalent Cu (most likely in the form of Cu1+delta) on ZnO surface is responsible for the observed photoactivity enhancement.

Solar driven Adsorption Desalination system

Desalination is one of the most traditional processes to generate potable water. With the rise in demand for potable water and paucity of fresh water resources, this process has gained special importance. Conventional thermal desalination processes involves evaporative methods such as multi-stage flash and solar distils, which are found to be energy intensive, whereas reverse osmosis based systems have high operating and maintenance costs. The present work describes the Adsorption Desalination (AD) system, which is an emerging process of thermal desalination cum refrigeration capable of utilizing low grade heat easily obtainable from even non-concentrating type solar collectors. The system employs a combination of flash evaporation and thermal compression to generate cooling and desalinated water. The current study analyses the system dynamics of a 4-bed single stage silica-gel plus water based AD system. A lumped model is developed using conservation of energy and mass coupled with the kinetics of adsorption/desorption process. The constitutive equations for the system components viz. evaporator, adsorber and condenser, are solved and the performance of the system is evaluated for a single stage AD system at various condenser temperatures and cycle times to determine optimum operating conditions required for desalination and cooling. (C) 2013 P. Dutta. Published by Elsevier Ltd.

Decentralized demand-supply matching using community microgrids and consumer demand response: A scenario analysis

Developing countries constantly face the challenge of reliably matching electricity supply to increasing consumer demand. The traditional policy decisions of increasing supply and reducing demand centrally, by building new power plants and/or load shedding, have been insufficient. Locally installed microgrids along with consumer demand response can be suitable decentralized options to augment the centralized grid based systems and plug the demand-supply gap. The objectives of this paper are to: (1) develop a framework to identify the appropriate decentralized energy options for demand supply matching within a community, and, (2) determine which of these options can suitably plug the existing demand-supply gap at varying levels of grid unavailability. A scenario analysis framework is developed to identify and assess the impact of different decentralized energy options at a community level and demonstrated for a typical urban residential community Vijayanagar, Bangalore in India. A combination of LPG based CHP microgrid and proactive demand response by the community is the appropriate option that enables the Vijayanagar community to meet its energy needs 24/7 in a reliable, cost-effective manner. The paper concludes with an enumeration of the barriers and feasible strategies for the implementation of community microgrids in India based on stakeholder inputs. (C) 2014 Elsevier Ltd. All rights reserved.

Throwing light on platinized carbon nanostructured composites for hydrogen generation

In the present study, we have synthesised carbon nanoparticles (CNPs) through a relatively simple process using a hydrocarbon precursor. These synthesised CNPs in the form of elongated spherules and/or agglomerates of 30-55 nm were further used as a support to anchor platinum nanoparticles. The broad light absorption (300-700 nm) and a facile charge transfer property of CNPs in addition to the plasmonic property of Pt make these platinized carbon nanostructures (CNPs/Pt) a promising candidate in photocatalytic water splitting. The photocatalytic activity was evaluated using ethanol as the sacrificial donor. The photocatalyst has shown remarkable activity for hydrogen production under UV-visible light while retaining its stability for nearly 70 h. The broadband absorption of CNPs, along with the Surface Plasmon Resonance (SPR) effect of PtNPs singly and in composites has pronounced influence on the photocatalytic activity, which has not been explored earlier. The steady rate of hydrogen was observed to be 20 mu mol h(-1) with an exceptional cumulative hydrogen yield of 32.16 mmol h(-1) g(-1) observed for CNPs/Pt, which is significantly higher than that reported for carbon-based systems.

An integrated estimation/guidance approach for seeker-less interceptors

This paper addresses the problem of intercepting highly maneuverable threats using seeker-less interceptors that operate in the command guidance mode. These systems are more prone to estimation errors than standard seeker-based systems. In this paper, an integrated estimation/guidance (IEG) algorithm, which combines interactive multiple model (IMM) estimator with differential game guidance law (DGL), is proposed for seeker-less interception. In this interception scenario, the target performs an evasive bang-bang maneuver, while the sensor has noisy measurements and the interceptor is subject to acceleration bound. The IMM serves as a basis for the synthesis of efficient filters for tracking maneuvering targets and reducing estimation errors. The proposed game-based guidance law for two-dimensional interception, later extended to three-dimensional interception scenarios, is used to improve the endgame performance of the command-guided seeker-less interceptor. The IMM scheme and an optimal selection of filters, to cater to various maneuvers that are expected during the endgame, are also described. Furthermore, a chatter removal algorithm is introduced, thus modifying the differential game guidance law (modified DGL). A comparison between modified DGL guidance law and conventional proportional navigation guidance law demonstrates significant improvement in miss distance in a pursuer-evader scenario. Simulation results are also presented for varying flight path angle errors. A numerical study is provided which demonstrates the performance of the combined interactive multiple model with game-based guidance law (IMM/DGL). Simulation study is also carried out for combined IMM and modified DGL (IMM/modified DGL) which exhibits the superior performance and viability of the algorithm reducing the chattering phenomenon. The results are illustrated by an extensive Monte Carlo simulation study in the presence of estimation errors.

Real-time maximum a-posteriori image reconstruction for fluorescence microscopy

Rapid reconstruction of multidimensional image is crucial for enabling real-time 3D fluorescence imaging. This becomes a key factor for imaging rapidly occurring events in the cellular environment. To facilitate real-time imaging, we have developed a graphics processing unit (GPU) based real-time maximum a-posteriori (MAP) image reconstruction system. The parallel processing capability of GPU device that consists of a large number of tiny processing cores and the adaptability of image reconstruction algorithm to parallel processing (that employ multiple independent computing modules called threads) results in high temporal resolution. Moreover, the proposed quadratic potential based MAP algorithm effectively deconvolves the images as well as suppresses the noise. The multi-node multi-threaded GPU and the Compute Unified Device Architecture (CUDA) efficiently execute the iterative image reconstruction algorithm that is similar to 200-fold faster (for large dataset) when compared to existing CPU based systems. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Reconstruction of the Disassembly Pathway of an Icosahedral Viral Capsid and Shape Determination of Two Successive Intermediates

Viral capsids derived from an icosahedral plant virus widely used in physical and nanotechnological investigations were fully dissociated into dimers by a rapid change of pH. The process was probed in vitro at high spatiotemporal resolution by time-resolved small-angle X-ray scattering using a high brilliance synchrotron source. A powerful custom-made global fitting algorithm allowed us to reconstruct the most likely pathway parametrized by a set of stoichiometric coefficients and to determine the shape of two successive intermediates by ab initio calculations. None of these two unexpected intermediates was previously identified in self-assembly experiments, which suggests that the disassembly pathway is not a mirror image of the assembly pathway. These findings shed new light on the mechanisms and the reversibility of the assembly/disassembly of natural and synthetic virus-based systems. They also demonstrate that both the structure and dynamics of an increasing number of intermediate species become accessible to experiments.

Synthesis, and crystal and electronic structure of sodium metal phosphate for use as a hybrid capacitor in non-aqueous electrolyte

Energy storage devices based on sodium have been considered as an alternative to traditional lithium based systems because of the natural abundance, cost effectiveness and low environmental impact of sodium. Their synthesis, and crystal and electronic properties have been discussed, because of the importance of electronic conductivity in supercapacitors for high rate applications. The density of states of a mixed sodium transition metal phosphate (maricite, NaMn1/3Co1/3Ni1/3PO4) has been determined with the ab initio generalized gradient approximation (GGA)+Hubbard term (U) method. The computed results for the mixed maricite are compared with the band gap of the parent NaFePO4 and the electrochemical experimental results are in good agreement. A mixed sodium transition metal phosphate served as an active electrode material for a hybrid supercapacitor. The hybrid device (maricite versus carbon) in a nonaqueous electrolyte shows redox peaks in the cyclic voltammograms and asymmetric profiles in the charge-discharge curves while exhibiting a specific capacitance of 40 F g(-1) and these processes are found to be quasi-reversible. After long term cycling, the device exhibits excellent capacity retention (95%) and coulombic efficiency (92%). The presence of carbon and the nanocomposite morphology, identified through X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) studies, ensures the high rate capability while offering possibilities to develop new cathode materials for sodium hybrid devices.

Demanda de información sobre capital intelectual en las Universidades públicas españolas

[ES] En el actual contexto de la Sociedad del Conocimiento las instituciones de educación superior deben prestar una atención preferente a las nuevas demandas informativas de sus stakeholders. El objetivo de este trabajo será evidenciar la necesidad de que las universidades incorporen información sobre capital intelectual en su actual sistema de información contable.

Underwater Passive Acoustic Monitoring for Remote Regions, Hawaii Institute of Marine Biology, Coconut Island, Hawaii, February 7-9, 2007: workshop proceedings

The Alliance for Coastal Technologies (ACT) convened a workshop, sponsored by the Hawaii-Pacific and Alaska Regional Partners, entitled Underwater Passive Acoustic Monitoring for Remote Regions at the Hawaii Institute of Marine Biology from February 7-9, 2007. The workshop was designed to summarize existing passive acoustic technologies and their uses, as well as to make strategic recommendations for future development and collaborative programs that use passive acoustic tools for scientific investigation and resource management. The workshop was attended by 29 people representing three sectors: research scientists, resource managers, and technology developers. The majority of passive acoustic tools are being developed by individual scientists for specific applications and few tools are available commercially. Most scientists are developing hydrophone-based systems to listen for species-specific information on fish or cetaceans; a few scientists are listening for biological indicators of ecosystem health. Resource managers are interested in passive acoustics primarily for vessel detection in remote protected areas and secondarily to obtain biological and ecological information. The military has been monitoring with hydrophones for decades;however, data and signal processing software has not been readily available to the scientific community, and future collaboration is greatly needed. The challenges that impede future development of passive acoustics are surmountable with greater collaboration. Hardware exists and is accessible; the limits are in the software and in the interpretation of sounds and their correlation with ecological events. Collaboration with the military and the private companies it contracts will assist scientists and managers with obtaining and developing software and data analysis tools. Collaborative proposals among scientists to receive larger pools of money for exploratory acoustic science will further develop the ability to correlate noise with ecological activities. The existing technologies and data analysis are adequate to meet resource managers' needs for vessel detection. However, collaboration is needed among resource managers to prepare large-scale programs that include centralized processing in an effort to address the lack of local capacity within management agencies to analyze and interpret the data. Workshop participants suggested that ACT might facilitate such collaborations through its website and by providing recommendations to key agencies and programs, such as DOD, NOAA, and I00s. There is a need to standardize data formats and archive acoustic environmental data at the national and international levels. Specifically, there is a need for local training and primers for public education, as well as by pilot demonstration projects, perhaps in conjunction with National Marine Sanctuaries. Passive acoustic technologies should be implemented immediately to address vessel monitoring needs. Ecological and health monitoring applications should be developed as vessel monitoring programs provide additional data and opportunities for more exploratory research. Passive acoustic monitoring should also be correlated with water quality monitoring to ease integration into long-term monitoring programs, such as the ocean observing systems. [PDF contains 52 pages]