Solution structure of Mannobioses unravelled by means of Raman optical activity

Structural analysis of carbohydrates is a complicated endeavour, due to the complexity and diversity of the samples at hand. Herein, we apply a combined computational and experimental approach, employing molecular dynamics (MD) and density functional theory (DFT) calculations together with NMR and Raman optical activity (ROA) measurements, in the structural study of three mannobiose disaccharides, consisting of two mannoses with varying glycosidic linkages. The disaccharide structures make up the scaffold of high mannose glycans and are therefore important targets for structural analysis. Based on the MD population analysis and NMR, the major conformers of each mannobiose were identified and used as input for DFT analysis. By systematically varying the solvent models used to describe water interacting with the molecules and applying overlap integral analysis to the resulting calculational ROA spectra, we found that a full quantum mechanical/molecular mechanical approach is required for an optimal calculation of the ROA parameters. Subsequent normal mode analysis of the predicted vibrational modes was attempted in order to identify possible marker bands for glycosidic linkages. However, the normal mode vibrations of the mannobioses are completely delocalised, presumably due to conformational flexibility in these compounds, rendering the identification of isolated marker bands unfeasible

Effects of varying salinity on phytoplankton growth in a low-salinity coastal pond under two nutrient conditions

Human activities have clearly caused dramatic alterations of the terrestrial nitrogen cycle, and analyses of the extent and effects of such changes are now common in the scientific literature. However, any attempt to evaluate N cycling processes within ecosystems, as well as anthropogenic influences on the N cyclc, requires an understanding of the magnitude of inputs via biological nitrogen fixation (BNF). Although there have been many studies addressing the microbiology, physiology, and magnitude of N fixation at local scales, there are very few estimates of BNF over large scales. We utilized >10G preexisting published estimates of BNF to generate biome- And global-level estimates of biological N fixation. We also used net primary productivity (NPP) and evapotranspiration (ET) estimates from the Century terrestrial ecosystem model to examine global relationships between these variables and BNF as well as to compare observed and Century-modeled BNF. Our data-based estimates showed a strong positive relationship between ecosystem ET and BNF, and our analyses suggest that while the model's simple relationships for BNF predict broad scale patterns, they do not capture much of the variability or magnitude of published rates. Patterns of BNF were also similar to patterns of ecosystem NPP. Our best estimate of potential nitrogen fixation by natural ecosystems is -195 Tg N yr-1 with a range of 100-290 Tg N yr-1. Although these estimates do not account for the decrease in natural N fixation due to cultivation, this would not dramatically alter our estimate, as the greatest reductions in area have occurred in systems characterized by relatively low rates of N fixation (e.g., grasslands). Although our estimate of BNF in natural ecosystems is similar to previously published estimates of terrestrial BNF, we believe that this study provides a more documented, constrained estimate of this important flux.This work was funded by a NSF Research Experience for Undergraduates grant (OCE-0097498)

Thermal expansion and magnetostriction of pure and doped RAgSb2 (R = Y, Sm, La) single crystals

Data on temperature-dependent, anisotropic thermal expansion in pure and doped RAgSb2 (R = Y, Sm, La) single crystals are presented. Using the Ehrenfest relation and heat capacity measurements, uniaxial pressure derivatives for long range magnetic ordering and charge density wave transition temperatures are evaluated and compared with the results of the direct measurements under hydrostatic pressure. In-plane and c-axis pressure have opposite effect on the phase transitions in these materials, with in-plane effects being significantly weaker. Quantum oscillations in magnetostriction were observed for the three pure compounds, with the possible detection of new frequencies in SmAgSb2 and LaAgSb2. The uniaxial (along the c-axis) pressure derivatives of the dominant extreme orbits (beta) were evaluated for YAgSb2 and LaAgSb2

Large Faraday rotation of resonant light in a cold atomic cloud

We experimentally studied the Faraday rotation of resonant light in an optically-thick cloud of laser-cooled rubidium atoms. Measurements yield a large Verdet constant in the range of 200 000 degrees/T/mm and a maximal polarization rotation of 150 degrees. A complete analysis of the polarization state of the transmitted light was necessary to account for the role of the probe laser's spectrum

Raman Optical Activity Using Twisted Photons

Raman optical activity underpins a powerful vibrational spectroscopic technique for obtaining detailed structural information about chiral molecular species. The effect centers on the discriminatory interplay between the handedness of material chirality with that of circularly polarized light. Twisted light possessing an optical orbital angular momentum carries helical phase fronts that screw either clockwise or anticlockwise and, thus, possess a handedness that is completely distinct from the polarization. Here a novel form of Raman optical activity that is sensitive to the handedness of the incident twisted photons through a spin-orbit interaction of light is identified, representing a new chiroptical spectroscopic technique

Community health survey of Oukasie, 1987

A series of surveys were conducted at the request of the community of Oukasie to determine certain public health information in the township, a peri-urban black community. This article describes two of these surveys. The first, a census and partial demographic survey, showed that the total black population was around 6300 with a mean household occupancy of 4,1. Some of the estimated vital statistics calculated were an infant mortality rate of 36,6/1 000, a crude birth rate of 28,0/1 000, a crude death rate of 6,5/1000, and a general fertility rate of 99,3/1 000. The second survey into the nutritional and immunisation status of children aged under 5 years showed that 20% of children were underweight and nearly half were incompletely immunised at 1 year of age. These studies, involving local community and student volunteers, were rapidly and inexpensively done and provide basic public health Information

Measuring environmental health status in Oukasie, 1987

This article reports on some aspects of the physical environment and on envirorvnental health services at Oukasie. The data were collected over a weekend in August 1987 by an interview and by direct inspection of the environment using a standard schedule. We had a 100% response rate on the interviews. There was a mean of 2,2 ± 1,6 persons per room in the households, with brick houses being less crowded than non-brick houses. Private yards were generally kept very clean. Bucket latrines were unhygienic and used by an average of 4 families. No latrine was built to accepted standards. Garbage collection and emptying of the bucket latrines by the municipality seemed to be unsatisfactory. Our overall impression was that where responsibility for maintenance of hygiene is either undefined, such as the collection chambers of bucket latrines, or a responsibility of the public authorities, such as garbage collection and water drainage, there is an unsatisfactory state of hygiene. Where maintenance of cleanlness is clearly a private responsibility, such as the maintenance of the cleanliness of private yards, the general status of hygiene is good

Microscopic elasticity of complex systems

Lecture Notes for the Erice Summer School 2005 Computer Simulations in Condensed Matter: from Materials to Chemical Biology. Perspectives in celebration of the 65th Birthday of Mike Klein organized by Kurt Binder, Giovanni Ciccotti and Mauro Ferrari

Keep it SMPL: Automatic Estimation of 3D Human Pose and Shape from a Single Image

We describe the first method to automatically estimate the 3D pose of the human body as well as its 3D shape from a single unconstrained image. We estimate a full 3D mesh and show that 2D joints alone carry a surprising amount of information about body shape. The problem is challenging because of the complexity of the human body, articulation, occlusion, clothing, lighting, and the inherent ambiguity in inferring 3D from 2D. To solve this, we first use a recently published CNN-based method, DeepCut, to predict (bottom-up) the 2D body joint locations. We then fit (top-down) a recently published statistical body shape model, called SMPL, to the 2D joints. We do so by minimizing an objective function that penalizes the error between the projected 3D model joints and detected 2D joints. Because SMPL captures correlations in human shape across the population, we are able to robustly fit it to very little data. We further leverage the 3D model to prevent solutions that cause interpenetration. We evaluate our method, SMPLify, on the Leeds Sports, HumanEva, and Human3.6M datasets, showing superior pose accuracy with respect to the state of the art.Comment: To appear in ECCV 201

Thermal expansion, heat capacity and magnetostriction of RAl3_3 (R = Tm, Yb, Lu) single crystals

We present thermal expansion and longitudinal magnetostriction data for cubic RAl3 (R = Tm, Yb, Lu) single crystals. The thermal expansion coefficient for YbAl3 is consistent with an intermediate valence of the Yb ion, whereas the data for TmAl3 show crystal electric field contributions and have strong magnetic field dependencies. de Haas-van Alphen-like oscillations were observed in the magnetostriction data of YbAl3 and LuAl3, several new extreme orbits were measured and their effective masses were estimated. Zero and 140 kOe specific heat data taken on both LuAl3 and TmAl3 for T < 200 K allow for the determination of a CEF splitting scheme for TmAl3