Insights into the Fold Organization of TIM Barrel from Interaction Energy Based Structure Networks

There are many well-known examples of proteins with low sequence similarity, adopting the same structural fold. This aspect of sequence-structure relationship has been extensively studied both experimentally and theoretically, however with limited success. Most of the studies consider remote homology or ``sequence conservation'' as the basis for their understanding. Recently ``interaction energy'' based network formalism (Protein Energy Networks (PENs)) was developed to understand the determinants of protein structures. In this paper we have used these PENs to investigate the common non-covalent interactions and their collective features which stabilize the TIM barrel fold. We have also developed a method of aligning PENs in order to understand the spatial conservation of interactions in the fold. We have identified key common interactions responsible for the conservation of the TIM fold, despite high sequence dissimilarity. For instance, the central beta barrel of the TIM fold is stabilized by long-range high energy electrostatic interactions and low-energy contiguous vdW interactions in certain families. The other interfaces like the helix-sheet or the helix-helix seem to be devoid of any high energy conserved interactions. Conserved interactions in the loop regions around the catalytic site of the TIM fold have also been identified, pointing out their significance in both structural and functional evolution. Based on these investigations, we have developed a novel network based phylogenetic analysis for remote homologues, which can perform better than sequence based phylogeny. Such an analysis is more meaningful from both structural and functional evolutionary perspective. We believe that the information obtained through the ``interaction conservation'' viewpoint and the subsequently developed method of structure network alignment, can shed new light in the fields of fold organization and de novo computational protein design.

Directional Diffusion Regulator (DDR) for some numerical solvers of hyperbolic conservation laws

A computational tool called ``Directional Diffusion Regulator (DDR)'' is proposed to bring forth real multidimensional physics into the upwind discretization in some numerical schemes of hyperbolic conservation laws. The direction based regulator when used with dimension splitting solvers, is set to moderate the excess multidimensional diffusion and hence cause genuine multidimensional upwinding like effect. The basic idea of this regulator driven method is to retain a full upwind scheme across local discontinuities, with the upwind bias decreasing smoothly to a minimum in the farthest direction. The discontinuous solutions are quantified as gradients and the regulator parameter across a typical finite volume interface or a finite difference interpolation point is formulated based on fractional local maximum gradient in any of the weak solution flow variables (say density, pressure, temperature, Mach number or even wave velocity etc.). DDR is applied to both the non-convective as well as whole unsplit dissipative flux terms of some numerical schemes, mainly of Local Lax-Friedrichs, to solve some benchmark problems describing inviscid compressible flow, shallow water dynamics and magneto-hydrodynamics. The first order solutions consistently improved depending on the extent of grid non-alignment to discontinuities, with the major influence due to regulation of non-convective diffusion. The application is also experimented on schemes such as Roe, Jameson-Schmidt-Turkel and some second order accurate methods. The consistent improvement in accuracy either at moderate or marked levels, for a variety of problems and with increasing grid size, reasonably indicate a scope for DDR as a regular tool to impart genuine multidimensional upwinding effect in a simpler framework. (C) 2012 Elsevier Inc. All rights reserved.

Wet and dry spell characteristics of global tropical rainfall

In this study, we analyze satellite-based daily rainfall observations to compare and contrast the wet and dry spell characteristics of tropical rainfall. Defining a wet (dry) spell as the number of consecutive rainy (nonrainy) days, we find that the distributions of wet spells appear to exhibit universality in the following sense. While both ocean and land regions with high seasonal rainfall accumulation (humid regions; e. g., India, Amazon, Pacific Ocean) show a predominance of 2-4 day wet spells, those regions with low seasonal rainfall accumulation (arid regions; e. g., South Atlantic, South Australia) exhibit a wet spell duration distribution that is essentially exponential in nature, with a peak at 1 day. The behavior that we observed for wet spells is reversed for the dry spell characteristics. In other words, the main contribution to the dry part of the season, in terms of the number of nonrainy days, appears to come from 3-4 day dry spells in the arid regions, as opposed to 1 day dry spells in the humid regions. The total rainfall accumulated in each wet spell has also been analyzed, and we find that the major contribution to seasonal rainfall for arid regions comes from 1-5 day wet spells; however, for humid regions, this contribution comes from wet spells of duration as long as 30 days. We also explore the role of chance as well as the influence of organized convection in determining some of the observed features.

Assessing severe Drought and wet events over India in a future climate using a nested bias-correction approach

General circulation models (GCMs) are routinely used to simulate future climatic conditions. However, rainfall outputs from GCMs are highly uncertain in preserving temporal correlations, frequencies, and intensity distributions, which limits their direct application for downscaling and hydrological modeling studies. To address these limitations, raw outputs of GCMs or regional climate models are often bias corrected using past observations. In this paper, a methodology is presented for using a nested bias-correction approach to predict the frequencies and occurrences of severe droughts and wet conditions across India for a 48-year period (2050-2099) centered at 2075. Specifically, monthly time series of rainfall from 17 GCMs are used to draw conclusions for extreme events. An increasing trend in the frequencies of droughts and wet events is observed. The northern part of India and coastal regions show maximum increase in the frequency of wet events. Drought events are expected to increase in the west central, peninsular, and central northeast regions of India. (C) 2013 American Society of Civil Engineers.

Did southern Western Ghats of peninsular India serve as refugia for its endemic biota during the Cretaceous volcanism?

The Western Ghats (WG) of south India, a global biodiversity hotspot, has experienced complex geological history being part of Gondwana landmass and encountered extensive volcanic activity at the end of Cretaceous epoch. It also has a climatically and topographically heterogeneous landscape. Thus, the WG offer a unique setting to explore the influence of ecological and geological processes on the current diversity and distribution of its biota. To this end, three explicit biogeographical scenarios were hypothesized to evaluate the distribution and diversification of wet evergreen species of the WG - (1) southern WG was a refuge for the wet evergreen species during the Cretaceous volcanism, (2) phylogenetic breaks in the species phylogeny would correspond to geographic breaks (i.e., the Palghat gap) in the WG, and (3) species from each of the biogeographic subdivisions within the WG would form distinct clades. These hypotheses were tested on the centipede genus Digitipes from the WG which is known to be an ancient, endemic, and monophyletic group. The Digitipes molecular phylogeny was subjected to divergence date estimation using Bayesian approach, and ancestral areas were reconstructed using parsimony approach for each node in the phylogeny. Ancestral-area reconstruction suggested 13 independent dispersal events to explain the current distribution of the Digitipes species in the WG. Among these 13 dispersals, two dispersal events were at higher level in the Digitipes phylogeny and were from the southern WG to the central and northern WG independently in the Early Paleocene, after the Cretaceous Volcanism. The remaining 11 dispersal events explained the species' range expansions of which nine dispersals were from the southern WG to other biogeographic subdivisions in the Eocene-Miocene in the post-volcanic periods where species-level diversifications occurred. Taken together, these results suggest that southern WG might have served as a refuge for Digitipes species during Cretaceous volcanism.

Integrating biodiversity and conservation with modern agricultural landscapes

To achieve food security and meet the demands of the ever-growing human populations, farming systems have assumed unsustainable practices to produce more from a finite land area. This has been cause for concern mainly due to the often-irreversible damage done to the otherwise productive agricultural landscapes. Agro-ecology is proclaimed to be deteriorating due to eroding integrity of connected ecological mosaics and vulnerability to climate change. This has contributed to declining species diversity, loss of buffer vegetation, fragmentation of habitats, and loss of natural pollinators or predators, which eventually leads to decline in ecosystem services. Currently, a hierarchy of conservation initiatives is being considered to restore ecological integrity of agricultural landscapes. However, the challenge of identifying a suitable conservation strategy is a daunting task in view of socio-ecological factors that may constrain the choice of available strategies. One way to mitigate this situation and integrate biodiversity with agricultural landscapes is to implement offset mechanisms, which are compensatory and balancing approaches to restore the ecological health and function of an ecosystem. This needs to be tailored to the history of location specific agricultural practices, and the social, ecological and environmental conditions. The offset mechanisms can complement other initiatives through which farmers are insured against landscape-level risks such as droughts, fire and floods. For countries in the developing world with significant biodiversity and extensive agriculture, we should promote a comprehensive model of sustainable agricultural landscapes and ecosystem services, replicable at landscape to regional scales. Arguably, the model can be a potential option to sustain the integrity of biodiversity mosaic in agricultural landscapes.

Forest area estimation and reporting: implications for conservation, management and REDD

Periodic estimation, monitoring and reporting on area under forest and plantation types and afforestation rates are critical to forest and biodiversity conservation, sustainable forest management and for meeting international commitments. This article is aimed at assessing the adequacy of the current monitoring and reporting approach adopted in India in the context of new challenges of conservation and reporting to international conventions and agencies. The analysis shows that the current mode of monitoring and reporting of forest area is inadequate to meet the national and international requirements. India could be potentially over-reporting the area under forests by including many non-forest tree categories such as commercial plantations of coconut, cashew, coffee and rubber, and fruit orchards. India may also be under-reporting deforestation by reporting only gross forest area at the state and national levels. There is a need for monitoring and reporting of forest cover, deforestation and afforestation rates according to categories such as (i) natural/primary forest, (ii) secondary/degraded forests, (iii) forest plantations, (iv) commercial plantations, (v) fruit orchards and (vi) scattered trees.

Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

One hundred complexes have been investigated exhibiting D-X center dot center dot center dot A interactions, where X = H, Cl or Li and DX is the `X bond' donor and A is the acceptor. The optimized structures of all these complexes have been used to propose a generalized `Legon-Millen rule' for the angular geometry in all these interactions. A detailed Atoms in Molecules (AIM) theoretical analysis confirms an important conclusion, known in the literature: there is a strong correlation between the electron density at the X center dot center dot center dot A bond critical point (BCP) and the interaction energy for all these interactions. In addition, we show that extrapolation of the fitted line leads to the ionic bond for Li-bonding (electrostatic) while for hydrogen and chlorine bonding, it leads to the covalent bond. Further, we observe a strong correlation between the change in electron density at the D-X BCP and that at the X center dot center dot center dot A BCP, suggesting conservation of the bond order. The correlation found between penetration and electron density at BCP can be very useful for crystal structure analysis, which relies on arbitrary van der Waals radii for estimating penetration. Various criteria proposed for shared-and closed-shell interactions based on electron density topology have been tested for H/Cl/Li bonded complexes. Finally, using the natural bond orbital (NBO) analysis it is shown that the D-X bond weakens upon X bond formation, whether it is ionic (DLi) or covalent (DH/DCl) and the respective indices such as ionicity or covalent bond order decrease. Clearly, one can think of conservation of bond order that includes ionic and covalent contributions to both D-X and X center dot center dot center dot A bonds, for not only X = H/Cl/Li investigated here but also any atom involved in intermolecular bonding.

Insights into Himalayan biogeography from geckos: A molecular phylogeny of Cyrtodactylus (Squamata: Gekkonidae)

The India-Asia collision profoundly influenced the climate, topography and biodiversity of Asia, causing the formation of the biodiverse Himalayas. The species-rich gekkonid genus Cyrtodactylus is an ideal clade for exploring the biological impacts of the India-Asia collision, as previous phylogenetic hypotheses suggest basal divergences occurred within the Himalayas and Indo-Burma during the Eocene. To this end, we sampled for Cyrtodactylus across Indian areas of the Himalayas and Indo-Burma Hotspots and used three genes to reconstruct relationships and estimate divergence times. Basal divergences in Cyrtodactylus, Hemidactylus and the Palaearctic naked-toed geckos were simultaneous with or just preceded the start of the India-Asia collision. Diversification within Cyrtodactylus tracks the India-Asia collision and subsequent geological events. A number of geographically concordant clades are resolved within Indo-Burmese Cyrtodactylus. Our study reveals 17 divergent lineages that may represent undescribed species, underscoring the previously undocumented diversity of the region. The importance of rocky habitats for Cyrtodactylus indicates the Indo-Gangetic flood plains and the Garo-Rajmahal Gap are likely to have been important historical barriers for this group. (C) 2014 Elsevier Inc. All rights reserved.

Distribution, Demography, and Conservation of Lion-tailed Macaques (Macaca silenus) in the Anamalai Hills Landscape, Western Ghats, India

The status of the endemic and endangered lion-tailed macaque (Macaca silenus) has not been properly assessed in several regions of the Western Ghats of southern India. We conducted a study in Parambikulam Forest Reserve in the state of Kerala to determine the distribution, demography, and status of lion-tailed macaques. We laid 5km(2) grid cells on the map of the study area (644km(2)) and made four replicated walks in each grid cell using GPS. We gathered data on lion-tailed macaque group locations, demography, and site covariates including trail length, duration of walk, proportion of evergreen forest, height of tallest trees, and human disturbance index. We also performed occupancy modeling using PRESENCE ver. 3.0. We estimated a minimum of 17 groups of macaques in these hills. Low detection and occupancy probabilities indicated a low density of lion-tailed macaques in the study area. Height of the tallest trees correlated positively whereas human disturbance and proportion of evergreen forest correlated negatively with occupancy in grid cells. We also used data from earlier studies carried out in the surrounding Anamalai Tiger Reserve and Nelliyampathy Hills to discuss the conservation status in the large Anamalai Hills Landscape. This landscape harbors an estimated population of 1108 individuals of lion-tailed macaques, which is about one third of the entire estimated wild population of this species. A conservation plan for this landscape could be used as a model for conservation in other regions of the Western Ghats.

Species and acoustic diversity of bats in a palaeotropical wet evergreen forest in southern India

The Western Ghats of India is among the top 25 biodiversity hotspots in the world. About 43% of the reported 117 bat species in India are found in this region, but few quantitative studies of bat echolocation calls and diversity have been carried out here thus far. A quantitative study of bat diversity was therefore conducted using standard techniques, including mist-netting, acoustical and roost surveys in the wet evergreen forests of Kudremukh National Park in the Western Ghats of Karnataka. A total of 106 bats were caught over 108 sampling nights, representing 17 species, 3 belonging to Megachiroptera and 14 to Microchiroptera. Acoustical and roost surveys added three more species, two from Microchiroptera and one from Megachiroptera. Of these 20 species, 4 belonged to the family Pteropodidae, 10 to Vespertilionidae, 3 to Rhinolophidae, 2 to Megadermatidae and 1 to Hipposideridae. We recorded the echolocation calls of 13 of the 16 microchiropteran species, of which the calls of 4 species (Pipistrellus coromandra, Pipistrellus affinis, Pipistrellus ceylonicus and Harpiocephalus harpia) have been recorded for the first time. Discriminant function analyses of the calls of 11 species provided 91.7% correct classification of individuals to their respective species, indicating that the echolocation calls could be used successfully for non-invasive acoustic surveys and monitoring of bat species in the future.

PECVD grown SiC cantilevers with Dry and Wet Release

Cantilevers made out of PECVD grown SiC films are reported here. The cantilevers were realized in two different methods isotropic etch (Dry release) and combination of wet etch and critical point dry release. The dry release process for Silicon isotropic etch results in excellent etch selectivity against SiC, to provide released structures. The optimized wet release process is able to overcome stiction issues to provide excellent SiC cantilevers.

Identifying regions for conservation of sloth bears through occupancy modelling in north-eastern Karnataka, India

In the absence of information on species in decline with contracting ranges, management should emphasize remaining populations and protection of their habitats. Threatened by anthropogenic pressure including habitat degradation and loss, sloth bears (Melursus ursinus) in India have become limited in range, habitat, and population size. We identified ecological and anthropogenic determinants of occurrence within an occupancy framework to evaluate habitat suitability of non-protected regions (with sloth bears) in northeastern Karnataka, India. We employed a systematic sampling methodology to yield presence absence data to examine a priori hypotheses of determinants that affected occupancy. These covariates were broadly classified as habitat or anthropogenic factors. Mean number of termite mounds and trees positively influenced sloth bear occupancy, and grazing pressure expounded by mean number of livestock dung affected it negatively. Also, mean percentage of shrub coverage had no impact on bear inhabitance. The best fitting model further predicted habitats in Bukkasagara, Agoli, and Benakal reserved forests to have 38%, 75%, and 88%, respectively, of their sampled grid cells with high occupancies (>0.70) albeit little or no legal protection. We recommend a conservation strategy that includes protection of vegetation stand-structure, maintenance of soil moisture, and enrichment of habitat for the long-term welfare of this species.