As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular dynamics simulation results show that the equilibrated structure is always an aggregated state with remarkable structural rearrangements as we vary the number ...

Water expulsion from the protein core is a key step in protein folding. Nevertheless, unusually large water clusters confined into the nonpolar cavities have been observed in the X-ray crystal structures of tetrabrachion, a bacterial protein that is thermostable up to at least 403 K (130 degrees C). Here, we use molecular dynamics (MD) simulations to investigate the structure and thermodynamics...

BACKGROUND Arsenic exposure in pregnancy is associated with adverse pregnancy outcome and infant mortality. Knowledge of the spatial characteristics of the outcomes and their possible link to arsenic exposure are important for planning effective mitigation activities. The aim of this study was to identify spatial and spatiotemporal clustering of fetal loss and infant death, and spatial relation...

A homologous series of anionic gas-phase clusters of dicarboxylic acids (oxalic acid, malonic acid, succinic acid, glutaric acid, and adipic acid) generated via electrospray ionization (ESI) are investigated using collision-induced dissociation (CID). Sodiated clusters with the composition (Na(+))(2)(n+1)(dicarboxylate(2-)(n+1) for singly charged anionic clusters, where n = 1-4, are observed as...

We present a novel local optimum based power allocation approach for spectrum sharing in unlicensed frequency bands. The proposed technique is based on the idea of dividing the network in a number of smaller sub-networks or clusters. Sum capacity of each cluster is maximized subject to constraint on total power of each user in a cluster. On its turn each user in a cluster maximizes the sum capa...

Size selected water clusters are generated by photoionizing sodium doped clusters close to the ionization threshold. This procedure is free of fragmentation. Upon infrared excitation, size- and isomer-specific OH-stretch spectra are obtained over a large range of cluster sizes. In one application of this method the infrared spectra of single water cluster sizes are investigated. A comparison wi...

Multivariate statistical techniques such as factor analysis (FA) and cluster analysis (CA) were applied for the evaluation of spatial variations and the interpretation of a large complex water quality data set of Chrompet in Chennai, Tamil Nadu. 11 parameters of water samples collected from 16 different sampling stations of city was determined. Factor analysis indicates three factors in pre mon...

In photosystem II (PSII), the Mn4CaO5 cluster catalyses the water splitting reaction. The crystal structure of PSII shows the presence of a hydrogen-bonded water molecule directly linked to O4. Here we show the detailed properties of the H-bonds associated with the Mn4CaO5 cluster using a quantum mechanical/molecular mechanical approach. When O4 is taken as a μ-hydroxo bridge acting as a hydrog...

The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC), which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR) difference spectroscopy has been successfully u...

We performed molecular dynamics simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (T(w) = 300-390 K). We obtained the nucleation rates and the formation free energies of a subcritical cluster from the cluster size distribution. The classical nucleation theory ...