Continuous distribution kinetics for ultrasonic degradation of poly(methyl methacrylate)

Ultrasonic degradation of poly(methyl methacrylate) (PMMA) was carried out in several solvents and some mixtures of solvents. The time evolution of molecular weight distribution (MWD), determined by gel permeation chromatography, is analysed by continuous distribution kinetics. The rate coefficients for polymer degradation are determined for each solvent. The variation of rate coefficients is correlated with the vapour pressure of the solvent, kinematic viscosity of the solution and solvent-polymer interaction parameters. The vapour pressure and the kinematic viscosity of the solution are found to be more critical than other parameters (such as the Huggins and Flory-Huggins constants) in determining the degradation rates. (C) 2001 Society of Chemical Industry.

PocketAlign A Novel Algorithm for Aligning Binding Sites in Protein Structures

A fundamental task in bioinformatics involves a transfer of knowledge from one protein molecule onto another by way of recognizing similarities. Such similarities are obtained at different levels, that of sequence, whole fold, or important substructures. Comparison of binding sites is important to understand functional similarities among the proteins and also to understand drug cross-reactivities. Current methods in literature have their own merits and demerits, warranting exploration of newer concepts and algorithms, especially for large-scale comparisons and for obtaining accurate residue-wise mappings. Here, we report the development of a new algorithm, PocketAlign, for obtaining structural superpositions of binding sites. The software is available as a web-service at http://proline.physicslisc.emetin/pocketalign/. The algorithm encodes shape descriptors in the form of geometric perspectives, supplemented by chemical group classification. The shape descriptor considers several perspectives with each residue as the focus and captures relative distribution of residues around it in a given site. Residue-wise pairings are computed by comparing the set of perspectives of the first site with that of the second, followed by a greedy approach that incrementally combines residue pairings into a mapping. The mappings in different frames are then evaluated by different metrics encoding the extent of alignment of individual geometric perspectives. Different initial seed alignments are computed, each subsequently extended by detecting consequential atomic alignments in a three-dimensional grid, and the best 500 stored in a database. Alignments are then ranked, and the top scoring alignments reported, which are then streamed into Pymol for visualization and analyses. The method is validated for accuracy and sensitivity and benchmarked against existing methods. An advantage of PocketAlign, as compared to some of the existing tools available for binding site comparison in literature, is that it explores different schemes for identifying an alignment thus has a better potential to capture similarities in ligand recognition abilities. PocketAlign, by finding a detailed alignment of a pair of sites, provides insights as to why two sites are similar and which set of residues and atoms contribute to the similarity.

Optimal scheduling of multiple chlorine sources in water distribution systems

The specified range of free chlorine residual (between minimum and maximum) in water distribution systems needs to be maintained to avoid deterioration of the microbial quality of water, control taste and/or odor problems, and hinder formation of carcino-genic disinfection by-products. Multiple water quality sources for providing chlorine input are needed to maintain the chlorine residuals within a specified range throughout the distribution system. The determination of source dosage (i.e., chlorine concentrations/chlorine mass rates) at water quality sources to satisfy the above objective under dynamic conditions is a complex process. A nonlinear optimization problem is formulated to determine the chlorine dosage at the water quality sources subjected to minimum and maximum constraints on chlorine concentrations at all monitoring nodes. A genetic algorithm (GA) approach in which decision variables (chlorine dosage) are coded as binary strings is used to solve this highly nonlinear optimization problem, with nonlinearities arising due to set-point sources and non-first-order reactions. Application of the model is illustrated using three sample water distribution systems, and it indicates that the GA,is a useful tool for evaluating optimal water quality source chlorine schedules.

Study of temperature distribution along an artificially polluted insulator string

Insulator becomes wet partially or completely, and the pollution layer on it becomes conductive, when collecting pollutants for an extended period during dew, light rain, mist, fog or snow melting. Heavy rain is a complicated factor that it may wash away the pollution layer without initiating other stages of breakdown or it may bridge the gaps between sheds to promote flashover. The insulator with a conducting pollution layer being energized, can cause a surface leakage current to flow (also temperature-rise). As the surface conductivity is non-uniform, the conducting pollution layer becomes broken by dry bands (at spots of high current density), interrupting the flow of leakage current. Voltage across insulator gets concentrated across dry bands, and causes high electric stress and breakdown (dry band arcing). If the resistance of the insulator surface is sufficiently low, the dry band arcs can be propagated to bridge the terminals causing flashover. The present paper concerns the evaluation of the temperature distribution along the surface of an energized artificially polluted insulator string.

Water quality parameter estimation in steady-state distribution system

The maintenance of chlorine residual is needed at all the points in the distribution system supplied with chlorine as a disinfectant. The propagation and level of chlorine in a distribution system is affected by both bulk and pipe wall reactions. It is well known that the field determination of wall reaction parameter is difficult. The source strength of chlorine to maintain a specified chlorine residual at a target node is also an important parameter. The inverse model presented in the paper determines these water quality parameters, which are associated with different reaction kinetics, either in single or in groups of pipes. The weighted-least-squares method based on the Gauss-Newton minimization technique is used for the estimation of these parameters. The validation and application of the inverse model is illustrated with an example pipe distribution system under steady state. A generalized procedure to handle noisy and bad (abnormal) data is suggested, which can be used to estimate these parameters more accurately. The developed inverse model is useful for water supply agencies to calibrate their water distribution system and to improve their operational strategies to maintain water quality.

Influence of land use changes in river basins on diversity and distribution of amphibians

Land-use changes influence local biodiversity directly, and also cumulatively, contribute to regional and global changes in natural systems and quality of life. Consequent to these, direct impacts on the natural resources that support the health and integrity of living beings are evident in recent times. The Western Ghats being one of the global biodiversity hotspots, is reeling under a tremendous pressure from human induced changes in terms of developmental projects like hydel or thermal power plants, big dams, mining activities, unplanned agricultural practices,monoculture plantations, illegal timber logging, etc. This has led to the once contiguous forest habitats to be fragmented in patches, which in turn has led to the shrinkage of original habitat for the wildlife, change in the hydrological regime of the catchment, decreased inflow in streams,human-animal conflicts, etc. Under such circumstances, a proper management practice is called for requiring suitable biological indicators to show the impact of these changes, set priority regions and in developing models for conservation planning. Amphibians are regarded as one of the best biological indicators due to their sensitivity to even the slightest changes in the environment and hence they could be used as surrogates in conservation and management practices. They are the predominating vertebrates with a high degree of endemism (78%) in Western Ghats. The present study is an attempt to bring in the impacts of various land-uses on anuran distribution in three river basins. Sampling was carried out for amphibians during all seasons of 2003-2006 in basins of Sharavathi, Aghanashini and Bedthi. There are as many as 46 species in the region, one of which is new to science and nearly 59% of them are endemic to the Western Ghats. They belong to nine families, Dicroglossidae being represented by 14 species,followed by Rhacophoridae (9 species) and Ranidae (5 species). Species richness is high in Sharavathi river basin, with 36 species, followed by Bedthi 33 and Aghanashini 27. The impact of land-use changes, was investigated in the upper catchment of Sharavathi river basin. Species diversity indices, relative abundance values, percentage endemics gave clear indication of differences in each sub-catchment. Karl Pearson’s correlation coefficient (r) was calculated between species richness, endemics, environmental descriptors, land-use classes and fragmentation metrics. Principal component analysis was performed to depict the influence of these variables. Results show that sub-catchments with lesser percentage of forest, low canopy cover, higher amount of agricultural area, low rainfall have low species richness, less endemic species and abundant non-endemic species, whereas endemism, species richness and abundance of endemic species are more in the sub-catchments with high tree density, endemic trees, canopy cover, rainfall and lower amount of agriculture fields. This analysis aided in prioritising regions in the Sharavathi river basin for further conservation measures.

Texture and grain boundary character distribution during Equal Channel Angular Extrusion of some two-phase copper alloys

In the present work, a thorough investigation of evolution of microstructure and texture has been carried out to elucidate the evolution of texture and grain boundary character distribution (GBCD) during Equal Channel Angular Extrusion (ECAE) of some model two-phase materials, namely Cu-0.3Cr and Cu-40Zn. Texture of Cu-0.3Cr alloy is similar to that reported for pure copper. On the other hand, in Cu-40Zn alloy, texture evolution in α and β (B2) phases are interdependent. In Cu-0.3Cr alloy, there is a considerable decreases in volume fraction of low angle boundaries (LAGBs), only a slight increase in CSL boundaries, but increase in high angle grain boundaries (HAGBs) from 1 pass to 4 passes for both the routes. In the case of Cu-40Zn alloy, there is an appreciable increase in CSL volume fraction.

Open source drug discovery- A new paradigm of collaborative research in tuberculosis drug development

It is being realized that the traditional closed-door and market driven approaches for drug discovery may not be the best suited model for the diseases of the developing world such as tuberculosis and malaria, because most patients suffering from these diseases have poor paying capacity. To ensure that new drugs are created for patients suffering from these diseases, it is necessary to formulate an alternate paradigm of drug discovery process. The current model constrained by limitations for collaboration and for sharing of resources with confidentiality hampers the opportunities for bringing expertise from diverse fields. These limitations hinder the possibilities of lowering the cost of drug discovery. The Open Source Drug Discovery project initiated by Council of Scientific and Industrial Research, India has adopted an open source model to power wide participation across geographical borders. Open Source Drug Discovery emphasizes integrative science through collaboration, open-sharing, taking up multi-faceted approaches and accruing benefits from advances on different fronts of new drug discovery. Because the open source model is based on community participation, it has the potential to self-sustain continuous development by generating a storehouse of alternatives towards continued pursuit for new drug discovery. Since the inventions are community generated, the new chemical entities developed by Open Source Drug Discovery will be taken up for clinical trial in a non-exclusive manner by participation of multiple companies with majority funding from Open Source Drug Discovery. This will ensure availability of drugs through a lower cost community driven drug discovery process for diseases afflicting people with poor paying capacity. Hopefully what LINUX the World Wide Web have done for the information technology, Open Source Drug Discovery will do for drug discovery. (C) 2011 Elsevier Ltd. All rights reserved.