Enhancing nursing students' education by coaching mentors

To address some of the recommendations of the Willis Commission ( Royal College of Nursing 2012 ), and in response to local evaluation of mentor and nursing student experiences, the University of East Anglia has implemented a project to teach mentors coaching skills. The aim is to enhance mentor support of nursing students during practice placements and improve student learning in practice. This article describes the project and discusses the similarities and differences between mentoring and coaching. It shows how coaching has reduced the 'burden' of mentoring by reducing mentors' workloads, and has helped students to take responsibility for identifying learning needs and delivering supervised patient care

Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.

Water molecules play a vital role in biological and engineered systems by controlling intermolecular interactions in the aqueous phase. Inhomogeneous fluid solvation theory provides a method to quantify solvent thermodynamics from molecular dynamics or Monte Carlo simulations and provides an insight into intermolecular interactions. In this study, simulations of TIP4P-2005 and TIP5P-Ewald water molecules around a model beta sheet are used to investigate the orientational correlations and predicted thermodynamic properties of water molecules at a protein surface. This allows the method to be benchmarked and provides information about the effect of a protein on the thermodynamics of nearby water molecules. The results show that the enthalpy converges with relatively little sampling, but the entropy and thus the free energy require considerably more sampling to converge. The two water models yield a very similar pattern of hydration sites, and these hydration sites have very similar thermodynamic properties, despite notable differences in their orientational preferences. The results also predict that a protein surface affects the free energy of water molecules to a distance of approximately 4.0 Å, which is in line with previous work. In addition, all hydration sites have a favorable free energy with respect to bulk water, but only when the water-water entropy term is included. A new technique for calculating this term is presented and its use is expected to be very important in accurately calculating solvent thermodynamics for quantitative application.Acknowledgements go to Mike Payne for careful reading of the manuscript, Stuart Rankin for technical help and the NVIDIA CUDA Centre of Excellence at the Cambridge HPCS for use of the CUDA-accelerated GPUs. All calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/) provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and were funded by the EPSRC under grant EP/F032773/1. Thanks for financial support go to the MRC, Wellcome Trust and EPSRC.This is the author accepted manuscript. The final version is available from Wiley via http://dx.doi.org/10.1002/jcc.2297

Studying the role of cooperative hydration in stabilizing folded protein states.

Understanding and modelling protein folding remains a key scientific and engineering challenge. Two key questions in protein folding are (1) why many proteins adopt a folded state and (2) how these proteins transition from the random coil ensemble to a folded state. In this paper we employ molecular dynamics simulations to address the first of these questions. Computational methods are well-placed to address this issue due to their ability to analyze systems at atomic-level resolution. Traditionally, the stability of folded proteins has been ascribed to the balance of two types of intermolecular interactions: hydrogen-bonding interactions and hydrophobic contacts. In this study, we explore a third type of intermolecular interaction: cooperative hydration of protein surface residues. To achieve this, we consider multiple independent simulations of the villin headpiece domain to quantify the contributions of different interactions to the energy of the native and fully extended states. In addition, we consider whether these findings are robust with respect to the protein forcefield, the water model, and the presence of salt. In all cases, we identify many cooperatively hydrated interactions that are transient but energetically favor the native state. Whilst further work on additional protein structures, forcefields, and water models is necessary, these results suggest a role for cooperative hydration in protein folding that should be explored further. Rational design of cooperative hydration on the protein surface could be a viable strategy for increasing protein stability.Work in DJH’s lab was supported by the Medical Research Council (MRC) under grant ML/L007266/1. We thank Arno Proeme for porting the Solvaware package to ARCHER as part of the EPSRC embedded computational science and engineering grant eCSE03-3.This is the final version of the article. It first appeared from Elsevier via https://doi.org/10.1016/j.jsb.2016.09.00

Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm.

Inhomogeneous fluid solvation theory (IFST) and free energy perturbation (FEP) calculations were performed for a set of 20 solutes to compute the hydration free energies. We identify the weakness of histogram methods in computing the IFST hydration entropy by showing that previously employed histogram methods overestimate the translational and orientational entropies and thus underestimate their contribution to the free energy by a significant amount. Conversely, we demonstrate the accuracy of the k-nearest neighbors (KNN) algorithm in computing these translational and orientational entropies. Implementing the KNN algorithm within the IFST framework produces a powerful method that can be used to calculate free-energy changes for large perturbations. We introduce a new KNN approach to compute the total solute-water entropy with six degrees of freedom, as well as the translational and orientational contributions. However, results suggest that both the solute-water and water-water entropy terms are significant and must be included. When they are combined, the IFST and FEP hydration free energies are highly correlated, with an R(2) of 0.999 and a mean unsigned difference of 0.9 kcal/mol. IFST predictions are also highly correlated with experimental hydration free energies, with an R(2) of 0.997 and a mean unsigned error of 1.2 kcal/mol. In summary, the KNN algorithm is shown to yield accurate estimates of the combined translational-orientational entropy and the novel approach of combining distance metrics that is developed here could be extended to provide a powerful method for entropy estimation in numerous contexts.This work was supported by the MRC under grant ML/L007266/1. All calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/) provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and were funded by the EPSRC under grants EP/F032773/1 and EP/J017639/1.This is the final published version. It's also available from the journal website can be found at: http://pubs.acs.org/doi/abs/10.1021/ct500415

Quantifying the entropy of binding for water molecules in protein cavities by computing correlations.

Protein structural analysis demonstrates that water molecules are commonly found in the internal cavities of proteins. Analysis of experimental data on the entropies of inorganic crystals suggests that the entropic cost of transferring such a water molecule to a protein cavity will not typically be greater than 7.0 cal/mol/K per water molecule, corresponding to a contribution of approximately +2.0 kcal/mol to the free energy. In this study, we employ the statistical mechanical method of inhomogeneous fluid solvation theory to quantify the enthalpic and entropic contributions of individual water molecules in 19 protein cavities across five different proteins. We utilize information theory to develop a rigorous estimate of the total two-particle entropy, yielding a complete framework to calculate hydration free energies. We show that predictions from inhomogeneous fluid solvation theory are in excellent agreement with predictions from free energy perturbation (FEP) and that these predictions are consistent with experimental estimates. However, the results suggest that water molecules in protein cavities containing charged residues may be subject to entropy changes that contribute more than +2.0 kcal/mol to the free energy. In all cases, these unfavorable entropy changes are predicted to be dominated by highly favorable enthalpy changes. These findings are relevant to the study of bridging water molecules at protein-protein interfaces as well as in complexes with cognate ligands and small-molecule inhibitors.Acknowledgments go to the Cambridge High Performance Computing Service for technical assistance, Professor Mike Gilson for helpful discussions, and Professor Bruce Tidor for support. This work was supported by the MRC under grant ML/L007266/1. All calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/) provided by Dell, Inc., using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and were funded by the EPSRC under grants EP/F032773/1 and EP/J017639/1.This is the final published version. It first appeared in Biophysics Journal, Volume 108 February 2015, 928–936 DOI: http://dx.doi.org/10.1016/j.bpj.2014.12.035

American Hypocrisy in Foreign Policy: Operation FUBELT and the Overthrow of Salvador Allende

There are many examples of United States hypocrisy in foreign policy, in numerous countries in virtually every region of the world. This paper will look at just one of those examples, the United States involvement in the overthrow of President Salvador Allende of Chile. Declassified government documents related to the CIA operation, codenamed FUBELT, are used to show key personnel involved and major aspects of the operation. These documents show a blatant disregard of the United States government\u27s own ideology and policies regarding democracy, as well as its disregard of the United Nations documents that it signed to guarantee the right of self determination. The disregard of these rights that the United States has agreed to under the United Nations charter and the rights to a free and democratic society as guaranteed by our own Constitution are the heart of the hypocrisy of United States foreign policy. This is just one of the many reasons that the United States has such a terrible image among many of the nations in Latin America. It is an image that is tarnished as a direct result of our own political hypocrisy, the Cold War, and the desire of every President since Harry Truman to keep the United States in the spotlight of the world stage as a superpower

Spatial Distribution And Geomorphic Factors Of Lead Contamination On Floodplains Affected By Historical Mining, Big Rover, S.E. Missouri

Historical mining in the Old Lead Belt resulted in lead (Pb) contamination of floodplain soils for over 170 km along the Big River in southeastern Missouri. The overall pattern of contamination are understood. However, Pb distribution across floodplain surfaces has not been investigated at the scale needed for site-level remediation planning. The goal of this project is to examine spatial distribution of Pb with more detail and identify the role of geomorphic processes. Predictive models are needed to evaluate factors affecting Pb distribution such as elevation, distance from the channel, and geochemistry. This study evaluates Pb distribution at three ~1km sites on the Big River with varying floodplain conditions: (1) human-altered topography, (2) narrow valley and, (3) wide valley. Surface soil samples were collected to quantify Pb, geomorphic maps were created using LiDAR, and spatial patterns were analyzed using regression models. Results show that Pb levels at the three sites pose an ecological problem. The most effective predictive model was created at the narrow floodplain site using distance from the channel, elevation, and Fe as independent variables. Less sensitive models were created at the two other sites which had more complicated geomorphological characteristics and less variability in Pb. Using landform/soil series associations and examining the influence of watershed-scale factors such as valley width and proximity to source are likely more effective approaches for understanding Pb distribution on Big River floodplains

ECONOMICALLY OPTIMAL NITROGEN FERTILIZATION FOR YIELD AND PROTEIN IN HARD RED SPRING WHEAT

This analysis determines profit maximizing N fertilization levels of hard red spring wheat (HRSW) for various wheat prices, N prices, and protein-based HRSW price premium/discount (P/D) structures for south eastern Washington data. Fertilizer response data consisting of rates of N fertilization (lb/ac), grain yield (bu/ac), and grain protein (%) were used to statistically estimate regression relationships that predicted yield and protein in response to N. All predicted net return maximizing N, protein, and yield levels were within the data range. Increasing P/D incentives for protein increased optimal N, the expected economic result. At the high P/D structures, the P/D structure dominated N and wheat prices in determining optimal N application levels. Overall, net return-maximizing yields varied only modestly with changes in both N and wheat price in this data set. However, in all scenarios, as P/D incentives increased, net return maximizing N levels were beyond the level that resulted in maximum yield. At the two lowest P/D structures, which provided the lowest reward for protein, it was most profitable to fertilize for slightly less than 14% expected protein. These results indicate that it is not always profitable to use 14% protein as an N fertilization goal. Abbreviations: CT, conventional tillage; HRSW, hard red spring wheat; HRWW, hard red winter wheat; N, nitrogen; NO3, nitrate; NT, No Tillage; P/D, premium/discount; SWSW, soft white spring wheat; SWW, soft white wheat.Crop Production/Industries,