Prediction of protein-protein interactions in dengue virus coat proteins guided by low resolution cryoEM structures

Background: Dengue virus along with the other members of the flaviviridae family has reemerged as deadly human pathogens. Understanding the mechanistic details of these infections can be highly rewarding in developing effective antivirals. During maturation of the virus inside the host cell, the coat proteins E and M undergo conformational changes, altering the morphology of the viral coat. However, due to low resolution nature of the available 3-D structures of viral assemblies, the atomic details of these changes are still elusive. Results: In the present analysis, starting from C alpha positions of low resolution cryo electron microscopic structures the residue level details of protein-protein interaction interfaces of dengue virus coat proteins have been predicted. By comparing the preexisting structures of virus in different phases of life cycle, the changes taking place in these predicted protein-protein interaction interfaces were followed as a function of maturation process of the virus. Besides changing the current notion about the presence of only homodimers in the mature viral coat, the present analysis indicated presence of a proline-rich motif at the protein-protein interaction interface of the coat protein. Investigating the conservation status of these seemingly functionally crucial residues across other members of flaviviridae family enabled dissecting common mechanisms used for infections by these viruses. Conclusions: Thus, using computational approach the present analysis has provided better insights into the preexisting low resolution structures of virus assemblies, the findings of which can be made use of in designing effective antivirals against these deadly human pathogens.

Analytical prediction of break-out noise from a reactive rectangular plenum with four flexible walls

This paper describes an analytical calculation of break-out noise from a rectangular plenum with four flexible walls by incorporating three-dimensional effects along with the acoustical and structural wave coupling phenomena. The breakout noise from rectangular plenums is important and the coupling between acoustic waves within the plenum and structural waves in the flexible plenum walls plays a critical role in prediction of the transverse transmission loss. The first step in breakout noise prediction is to calculate the inside plenum pressure field and the normal flexible plenum wall vibration by using an impedance-mobility approach, which results in a compact matrix formulation. In the impedance-mobility compact matrix (IMCM) approach, it is presumed that the coupled response can be described in terms of finite sets of the uncoupled acoustic subsystem and the structural subsystem. The flexible walls of the plenum are modeled as an unfolded plate to calculate natural frequencies and mode shapes of the uncoupled structural subsystem. The second step is to calculate the radiated sound power from the flexible walls using Kirchhoff-Helmholtz (KH) integral formulation. Analytical results are validated with finite element and boundary element (FEM-BEM) numerical models. (C) 2010 Acoustical Society of America. DOI: 10.1121/1.3463801]

Biomimetic synthesis of silver nanoparticles by Citrus limon (lemon) aqueous extract and theoretical prediction of particle size

In the present study silver nanoparticles were rapidly synthesized at room temperature by treating silver ions with the Citrus limon (lemon) extract The effect of various process parameters like the reductant con centration mixing ratio of the reactants and the concentration of silver nitrate were studied in detail In the standardized process 10(-2) M silver nitrate solution was interacted for 411 with lemon Juice (2% citric acid concentration and 0 5% ascorbic acid concentration) in the ratio of 1 4(vol vol) The formation of silver nanoparticles was confirmed by Surface Plasmon Resonance as determined by UV-Visible spectra in the range of 400-500 nm X ray diffraction analysis revealed the distinctive facets (1 1 1 200 220 2 2 2 and 3 1 1 planes) of silver nanoparticles We found that citric acid was the principal reducing agent for the nanosynthesis process FT IR spectral studies demonstrated citric acid as the probable stabilizing agent Silver nanoparticles below 50 nm with spherical and spheroidal shape were observed from transmission electron microscopy The correlation between absorption maxima and particle sizes were derived for different UV-Visible absorption maxima (corresponding to different citric acid concentrations) employing MiePlot v 3 4 The theoretical particle size corresponding to 2% citric acid concentration was corn pared to those obtained by various experimental techniques like X ray diffraction analysis atomic force microscopy and transmission electron microscopy (C) 2010 Elsevier B V All rights reserved

Criteria for prediction of flow instabilities and microstructural manifestations during warm working of AISI 304L stainless steel

The deformation characteristics of 304L stainless steel in compression in the temperature range 20–700°C and strain rate range 0·001–100 s−1 have been studied with the aim of characterising the .flow instabilities occurring in the microstructure. At higher temperatures and strain rates the stainless steel exhibits flow localisation, whereas at temperatures below 500°C and strain rates lower than 0·1 s−1 the flow instabilities are due to dynamic strain aging. Strain induced martensite formation is responsible for the flow instabilities at room temperature and low strain rates (0·01 s−1). In view of the occurrence of these instabilities, cold working is preferable to warm working to achieve dimensional tolerance and reproducible properties in the product. Among the different criteria tested to explain the occurrence of instabilities, the continuum criterion, developed on the basis of the principles of maximum rate of entropy production and separability of the dissipation function, predicts accurately all the above instability features.

Fatigue life prediction of adhesively bonded single lap joints

Better fatigue performance of adhesively bonded joints makes them suitable for most structural applications. However, predicting the service life of bonded joints accurately remains a challenge. In this present study, nonlinear computational simulations have been performed on adhesively bonded single lap ASTM-D1002 shear joint considering both geometrical and material nonlinearities to predict the fatigue life by judiciously applying the modified Coffin-Manson equation for adhesive joints. Elasto-plastic material models have been employed for both the adhesive and the adherends. The predicted life has close agreement in the high cycle fatigue (HCF) regime with empirical observations reported in the literature. (C) 2010 Elsevier Ltd. All rights reserved.

NDDO-based CI methods for the prediction of electronic spectra and sum-over-states molecular hyperpolarization

NDDO-based (AM1) configuration interaction (CI) calculations have been used to calculate the wavelength and oscillator strengths of electronic absorptions in organic molecules and the results used in a sum-over-states treatment to calculate second-order-hyperpolarizabilities. The results for both spectra and hyperpolarizabilities are of acceptable quality as long as a suitable CI-expansion is used. We have found that using an active space of eight electrons in eight orbitals and including all single and pair-double excitations in the CI leads to results that agree well with experiment and that do not change significantly with increasing active space for most organic molecules. Calculated second-order hyperpolarizabilities using this type of CI within a sum-over-states calculation appear to be of useful accuracy.

Prediction of load-deflection behaviour using fracture energy GF: A comparative study of two fracture models for concrete

Load-deflection curves for a notched beam under three-point load are determined using the Fictitious Crack Model (FCM) and Blunt Crack Model (BCM). Two values of fracture energy GF are used in this analysis: (i) GF obtained from the size effect law and (ii) GF obtained independently of the size effect. The predicted load-deflection diagrams are compared with the experimental ones obtained for the beams tested by Jenq and Shah. In addition, the values of maximum load (Pmax) obtained by the analyses are compared with the experimental ones for beams tested by Jenq and Shah and by Bažant and Pfeiffer. The results indicate that the descending portion of the load-deflection curve is very sensitive to the GF value used.

Seasonal prediction of the Indian monsoon

Under the project `Seasonal Prediction of the Indian Monsoon' (SPIM), the prediction of Indian summer monsoon rainfall by five atmospheric general circulation models (AGCMs) during 1985-2004 was assessed. The project was a collaborative effort of the coordinators and scientists from the different modelling groups across the country. All the runs were made at the Centre for Development of Advanced Computing (CDAC) at Bangalore on the PARAM Padma supercomputing system. Two sets of simulations were made for this purpose. In the first set, the AGCMs were forced by the observed sea surface temperature (SST) for May-September during 1985-2004. In the second set, runs were made for 1987, 1988, 1994, 1997 and 2002 forced by SST which was obtained by assuming that the April anomalies persist during May-September. The results of the first set of runs show, as expected from earlier studies, that none of the models were able to simulate the correct sign of the anomaly of the Indian summer monsoon rainfall for all the years. However, among the five models, one simulated the correct sign in the largest number of years and the second model showed maximum skill in the simulation of the extremes (i.e. droughts or excess rainfall years). The first set of runs showed some common bias which could arise either from an excessive sensitivity of the models to El Nino Southern Oscillation (ENSO) or an inability of the models to simulate the link of the Indian monsoon rainfall to Equatorial Indian Ocean Oscillation (EQUINOO), or both. Analysis of the second set of runs showed that with a weaker ENSO forcing, some models could simulate the link with EQUINOO, suggesting that the errors in the monsoon simulations with observed SST by these models could be attributed to unrealistically high sensitivity to ENSO.

Prediction of the Indian summer monsoon rainfall using a state-of-the-art coupled ocean-atmosphere model

A state-of-the-art model of the coupled ocean-atmosphere system, the climate forecast system (CFS), from the National Centres for Environmental Prediction (NCEP), USA, has been ported onto the PARAM Padma parallel computing system at the Centre for Development of Advanced Computing (CDAC), Bangalore and retrospective predictions for the summer monsoon (June-September) season of 2009 have been generated, using five initial conditions for the atmosphere and one initial condition for the ocean for May 2009. Whereas a large deficit in the Indian summer monsoon rainfall (ISMR; June-September) was experienced over the Indian region (with the all-India rainfall deficit by 22% of the average), the ensemble average prediction was for above-average rainfall during the summer monsoon. The retrospective predictions of ISMR with CFS from NCEP for 1981-2008 have been analysed. The retrospective predictions from NCEP for the summer monsoon of 1994 and that from CDAC for 2009 have been compared with the simulations for each of the seasons with the stand-alone atmospheric component of the model, the global forecast system (GFS), and observations. It has been shown that the simulation with GFS for 2009 showed deficit rainfall as observed. The large error in the prediction for the monsoon of 2009 can be attributed to a positive Indian Ocean Dipole event seen in the prediction from July onwards, which was not present in the observations. This suggests that the error could be reduced with improvement of the ocean model over the equatorial Indian Ocean.

A novel neural network design for long range prediction of rainfall pattern

The importance of long-range prediction of rainfall pattern for devising and planning agricultural strategies cannot be overemphasized. However, the prediction of rainfall pattern remains a difficult problem and the desired level of accuracy has not been reached. The conventional methods for prediction of rainfall use either dynamical or statistical modelling. In this article we report the results of a new modelling technique using artificial neural networks. Artificial neural networks are especially useful where the dynamical processes and their interrelations for a given phenomenon are not known with sufficient accuracy. Since conventional neural networks were found to be unsuitable for simulating and predicting rainfall patterns, a generalized structure of a neural network was then explored and found to provide consistent prediction (hindcast) of all-India annual mean rainfall with good accuracy. Performance and consistency of this network are evaluated and compared with those of other (conventional) neural networks. It is shown that the generalized network can make consistently good prediction of annual mean rainfall. Immediate application and potential of such a prediction system are discussed.

Prediction of nonlocal scaling parameter for armchair and zigzag single-walled carbon nanotubes based on molecular structural mechanics, nonlocal elasticity and wave propagation

Atomic vibration in the Carbon Nanotubes (CNTs) gives rise to non-local interactions. In this paper, an expression for the non-local scaling parameter is derived as a function of the geometric and electronic properties of the rolled graphene sheet in single-walled CNTs. A self-consistent method is developed for the linearization of the problem of ultrasonic wave propagation in CNTs. We show that (i) the general three-dimensional elastic problem leads to a single non-local scaling parameter (e(0)), (ii) e(0) is almost constant irrespective of chirality of CNT in the case of longitudinal wave propagation, (iii) e(0) is a linear function of diameter of CNT for the case of torsional mode of wave propagation, (iv) e(0) in the case of coupled longitudinal-torsional modes of wave propagation, is a function which exponentially converges to that of axial mode at large diameters and to torsional mode at smaller diameters. These results are valid in the long-wavelength limit. (C) 2011 Elsevier Ltd. All rights reserved.

Prediction of protein-protein interactions between human host and a pathogen and its application to three pathogenic bacteria

Molecular understanding of disease processes can be accelerated if all interactions between the host and pathogen are known. The unavailability of experimental methods for large-scale detection of interactions across host and pathogen organisms hinders this process. Here we apply a simple method to predict protein-protein interactions across a host and pathogen organisms. We use homology detection approaches against the protein-protein interaction databases. DIP and iPfam in order to predict interacting proteins in a host-pathogen pair. In the present work, we first applied this approach to the test cases involving the pairs phage T4 - Escherichia coli and phage lambda - E. coli and show that previously known interactions could be recognized using our approach. We further apply this approach to predict interactions between human and three pathogens E. coli, Salmonella enterica typhimurium and Yersinia pestis. We identified several novel interactions involving proteins of host or pathogen that could be thought of as highly relevant to the disease process. Serendipitously, many interactions involve hypothetical proteins of yet unknown function. Hypothetical proteins are predicted from computational analysis of genome sequences with no laboratory analysis on their functions yet available. The predicted interactions involving such proteins could provide hints to their functions. (C) 2011 Elsevier B.V. All rights reserved.

Prediction of separation factor in foam separation of proteins

A phenomenological model has been developed for predicting separation factors obtained in concentrating protein solutions using batch-foam columns. The model considers the adsorption of surface active proteins onto the air-water interface of bubbles, and drainage of liquid from the foam, which are the two predominant processes responsible for separation in foam columns. The model has been verified with data collected on casein and bovine serum albumin (BSA) solutions, for which adsorption isotherms are available in the literature. It has been found that an increase in liquid pool height above the gas distributor and the time allowed for drainage result in a better separation. Further, taller foam columns yield poorer separation at constant time of drainage. The model successfully predicts the observed results. (C) 1997 Elsevier Science Ltd.