Is manual foot lenght measurement of comparable value to ultrasound femur and humerus measurement in anatomical studies for the assessment of foetal age?

Contemporary anatomical studies require reliable methods for determining foetal age. Menstrual age is often found to be inadequate. A combination of several anatomical features showing age-dependency may result both in exact age approximation and pathology detection. The authors compared the manual foot length measurements with the ultrasound femur and humerus length measurements of aborted foetuses in the calculation of foetal age. The correlation between femur length and foot length as well as humerus length and foot length were statistically significant. The expected value formulae for foot length are presented. The authors conclude that foetal age assessment based on foot length metering is reliable before the 7th calendar month of pregnancy and correlates with ultrasound measurements of the humerus and femur

Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study

Publisher's note added August 2016: "This article was originally published online on 27 June 2016 with a sentence missing in the Acknowledgments. After the funding acknowledgments, it should read, “G.S.J. would like to thank Wilson R. Veras Tavarez and Elizabeth De Leon Olmeda of UCC for helpful comments.” AIP Publishing apologizes for this error. All online versions of the article were corrected on 28 June 2016; the article is correct as it appears in the printed version of the journal."The time-resolved parallel artificial membrane permeability assay with fluorescence detection and comprehensive computer simulations are used to study the passive permeation of three aromatic dipeptides—N-acetyl-phenylalanineamide (NAFA), N-acetyltyrosineamide (NAYA), and N-acetyltryptophanamide (NATA) through a 1,2-dioleoyl-sn-glycero-3-phospocholine (DOPC) lipid bilayer. Measured permeation times and permeability coefficients show fastest translocation for NAFA, slowest for NAYA, and intermediate for NATA under physiological temperature and pH. Computationally, we perform umbrella sampling simulations to model the structure, dynamics, and interactions of the peptides as a function of z, the distance from lipid bilayer. The calculated profiles of the potential of mean force show two strong effects—preferential binding of each of the three peptides to the lipid interface and large free energy barriers in the membrane center. We use several approaches to calculate the position-dependent translational diffusion coefficients D(z), including one based on numerical solution the Smoluchowski equation. Surprisingly, computed D(z) values change very little with reaction coordinate and are also quite similar for the three peptides studied. In contrast, calculated values of sidechain rotational correlation times τrot(z) show extremely large changes with peptide membrane insertion—values become 100 times larger in the headgroup region and 10 times larger at interface and in membrane center, relative to solution. The peptides’ conformational freedom becomes systematically more restricted as they enter the membrane, sampling α and β and C7eq basins in solution, α and C7eq at the interface, and C7eq only in the center. Residual waters of solvation remain around the peptides even in the membrane center. Overall, our study provides an improved microscopic understanding of passive peptide permeation through membranes, especially on the sensitivity of rotational diffusion to position relative to the bilayer. Published by AIP Publishing. [http://dx.doi.org/10.1063/1.4954241

Characterization of multiple stable conformers of the EC5 domain of E-cadherin and the interaction of EC5 with E-cadherin peptides

The objectives of this work were to express the EC5 domain of E-cadherin and determine its structural characteristics as well as to evaluate the binding properties of HAV and BLG4 peptides to EC5 using spectroscopic methods. Homophilic interactions of E-cadherins are responsible for cell-cell adhesion in the adherens junctions of the biological barriers (i.e., intestinal mucosa and blood-brain barriers). The EC5 domain of E-cadherin has an important role in T-cell adhesion to intestinal mucosa via αEβ7 integrin-E-cadherin interactions. In this study, the expressed EC5 has a high thermal stability (Tm = 64.3 °C); it also has two stable conformations at room temperature, which convert to one conformation at approximately 54.5 °C. NMR and FTIR showed that HAV and BLG4 peptides bind to EC5. HSQC-NMR showed that either Asn or Gln of EC5 was involved in the interactions with HAV and BLG4 peptides. EC5 underwent a conformational change upon interaction with the HAV and BLG4 peptides. Finally, the binding properties of both peptides were modeled by docking experiments, and the results suggest that Asn-46 and Asn-75 of EC5 could be involved during the interaction with the peptides and that the Ser and Trp residues of the HAV and BLG4 peptides, respectively, were important for binding to EC5

Dynamic elements and kinetics: Most favorable conformations of peptides in solution with measurements and simulations

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared inJ. Chem. Phys. 151, 225102 (2019); doi: 10.1063/1.5131782 and may be found at https://aip.scitation.org/doi/10.1063/1.5131782.Small peptides in solution adopt a specific morphology as they function. It is of fundamental interest to examine the structural properties of these small biomolecules in solution and observe how they transition from one conformation to another and form functional structures. In this study, we have examined the structural properties of a simple dipeptide and a five-residue peptide with the application of far-UV circular dichroism (CD) spectroscopy as a function of temperature, fluorescence anisotropy, and all-atom molecular dynamics simulation. Analysis of the temperature dependent CD spectra shows that the simplest dipeptide N-acetyl-tryptophan-amide (NATA) adopts helical, beta sheet, and random coil conformations. At room temperature, NATA is found to have 5% alpha-helical, 37% beta sheet, and 58% random coil conformations. To our knowledge, this type of structural content in a simplest dipeptide has not been observed earlier. The pentapeptide (WK5) is found to have four major secondary structural elements with 8% 310 helix, 14% poly-L-proline II, 8% beta sheet, and 14% turns. A 56% unordered structural population is also present for WK5. The presence of a significant population of 310 helix in a simple pentapeptide is rarely observed. Fluorescence anisotropy decay (FAD) measurements yielded reorientation times of 45 ps for NATA and 120 ps for WK5. The fluorescence anisotropy decay measurements reveal the size differences between the two peptides, NATA and WK5, with possible contributions from differences in shape, interactions with the environment, and conformational dynamics. All-atom molecular dynamics simulations were used to model the structures and motions of these two systems in solution. The predicted structures sampled by both peptides qualitatively agree with the experimental findings. Kinetic modeling with optimal dimensionality reduction suggests that the slowest dynamic processes in the dipeptide involve sidechain transitions occurring on a 1 ns timescale. The kinetics in the pentapeptide monitors the formation of a distorted helical structure from an extended conformation on a timescale of 10 ns. Modeling of the fluorescence anisotropy decay is found to be in good agreement with the measured data and correlates with the main contributions of the measured reorientation times to individual conformers, which we define as dynamic elements. In NATA, the FAD can be well represented as a sum of contributions from representative conformers. This is not the case in WK5, where our analysis suggests the existence of coupling between conformational dynamics and global tumbling. The current study involving detailed experimental measurements and atomically detailed modeling reveals the existence of specific secondary structural elements and novel dynamical features even in the simplest peptide systems

Pitfalls and improvements in the joint inference of heteroscedasticity and autocorrelation in hydrological model calibration

Residual errors of hydrological models are usually both heteroscedastic and autocorrelated. However, only a few studies have attempted to explicitly include these two statistical properties into the residual error model and jointly infer them with the hydrological model parameters. This technical note shows that applying autoregressive error models to raw heteroscedastic residuals, as done in some recent studies, can lead to unstable error models with poor predictive performance. This instability can be avoided by applying the autoregressive process to standardized residuals. The theoretical analysis is supported by empirical findings in three hydrologically distinct catchments. The case studies also highlight strong interactions between the parameters of autoregressive residual error models and the water balance parameters of the hydrological model. ©2013. American Geophysical Union. All Rights Reserved.Guillaume Evin, Dmitri Kavetski, Mark Thyer, and George Kuczer

An efficient causative event-based approach for deriving the annual flood frequency distribution

In ungauged catchments or catchments without sufficient streamflow data, derived flood frequency methods are often applied to provide the basis for flood risk assessment. The most commonly used event-based methods, such as design storm and joint probability approaches are able to give fast estimation, but can also lead to prediction bias and uncertainties due to the limitations of inherent assumptions and difficulties in obtaining input information (rainfall and catchment wetness) related to events that cause extreme floods. An alternative method is a long continuous simulation which produces more accurate predictions, but at the cost of massive computational time. In this study a hybrid method was developed to make the best use of both event-based and continuous approaches. The method uses a short continuous simulation to provide inputs for a rainfall-runoff model running in an event-based fashion. The total probability theorem is then combined with the peak over threshold method to estimate annual flood distribution. A synthetic case study demonstrates the efficacy of this procedure compared with existing methods of estimating annual flood distribution. The main advantage of the hybrid method is that it provides estimates of the flood frequency distribution with an accuracy similar to the continuous simulation approach, but with dramatically reduced computation time. This paper presents the method at the proof-of-concept stage of development and future work is required to extend the method to more realistic catchments. © 2014 Elsevier B.V.Jing Li, Mark Thyer, Martin Lambert, George Kuczera, Andrew Metcalf

Relationships between the El-Niño Southern Oscillation and spate flows in southern Africa and Australia

International audienceThe flow records of arid zone rivers are characterised by a high degree of seasonal variability, being dominated by long periods of very low or zero flow. Discrete flow events in these rivers are influenced by aseasonal factors such as global climate forcings. The atmospheric circulations of the El-Niño Southern Oscillation (ENSO) have been shown to influence climate regimes across many parts of the world. Strong teleconnections between changing ENSO regimes and discharges are likely to be observed in highly variable arid zones. In this paper, the influence of ENSO mechanisms on the flow records of two arid zone rivers in each of Australia and Southern Africa are identified. ENSO signals, together with multi-decadal variability in their impact as identified through seasonal values of the Interdecadal Pacific Oscillation (IPO) index, are shown to influence both the rate of occurrence and the size of discrete flow episodes in these rivers. Keywords: arid zones, streamflow, spates, climate variability, ENSO, Interdecadal Pacific Oscillation, IP

Probabilistic streamflow prediction and uncertainty estimation in ephemeral catchments

Conference theme 'Digital Water.'Probabilistic streamflow predictions at the daily scale are of major practical interest for environmental management and planning, including risk assessment as part of reservoir management operations. Ephemeral catchments, where streamflow is frequently zero or negligible, pose particularly stark challenges in this context, due to asymmetry of the error distribution and the discrete (rather than continuous) nature of zero flows. In this work, our focus is on two practical error modelling approaches where predictive uncertainty is approximated by a (transformed) Gaussian error model. The first approach, termed "pragmatic", does not distinguish between zero and positive flows during calibration, but sets negative flows to zero when making predictions. The second approach, termed "explicit", applies a "censored" Gaussian assumption in both calibration and prediction. We report a comparison of these two approaches over 74 Australian catchments with diverse hydroclimatology, using multiple performance metrics. The performance of the approaches depended on the catchment type as follows: (1) "mid-ephemeral" catchments, where 5-50% of days have zero flows, are best modelled using the "explicit" approach in combination with the Box-Cox streamflow transformation with a power parameter of 0.2; (2) "low-ephemeral" catchments, with fewer than 5% zero flow days, can be modelled using the pragmatic approach with (relatively) little loss of predictive performance; (3) "high-ephemeral" catchments, with more than 50% zero flow days, prove challenging to both approaches, and require more specialised techniques. The findings provide practical guidance towards improving probabilistic streamflow predictions in ephemeral catchments. Previous chapter Next chapterDmitri Kavetski, David McInerney, Mark Thyer, Julien Lerat and George Kuczer

The MuTHRE Model for High Quality Sub-seasonal Streamflow Forecasts

Conference theme 'Digital Water.'Sub-seasonal streamflow forecasts, with lead times up to 30 days, can provide valuable information for water management, including reservoir operation to meet environmental flow, irrigation demands, and managing flood protection storage. A key aim is to produce “seamless” probabilistic forecasts, with high quality performance across the full range of lead times (1-30 days) and time scales (daily to monthly). This paper demonstrates that the Multi-Temporal Hydrological Residual Error (MuTHRE) model can address the challenge of “seamless” sub-seasonal forecasting. The MuTHRE model is designed to capture key features of hydrological errors, namely seasonality, dynamic biases due to hydrological non-stationarity, and extreme errors poorly represented by the common Gaussian distribution. The MuTHRE model is evaluated comprehensively over 11 catchments in the MurrayDarling Basin using multiple performance metrics, across a range of lead times, months and years, and at daily and monthly time scales. It is shown to provide “high” improvements, in terms of reliability for short lead times (up to 10 days), in dry months, and dry years. Forecast performance also improved in terms of sharpness. Importantly, improvements are consistent across multiple time scales (daily and monthly). This study highlights the benefits of modelling multiple temporal characteristics of hydrological errors, and demonstrates the power of the MuTHRE model for producing seamless sub-seasonal streamflow forecasts that can be utilized for a wide range of applications.David McInerney, Mark Thyer, Dmitri Kavetski, Richard Laugesen, Narendra Tuteja, and George Kuczer