Solvated dissipative electro-elastic network model of hydrated proteins

Elastic netwok models coarse grain proteins into a network of residue beads connected by springs. We add dissipative dynamics to this mechanical system by applying overdamped Langevin equations of motion to normal-mode vibrations of the network. In addition, the network is made heterogeneous and softened at the protein surface by accounting for hydration of the ionized residues. Solvation changes the network Hessian in two ways. Diagonal solvation terms soften the spring constants and off-diagonal dipole-dipole terms correlate displacements of the ionized residues. The model is used to formulate the response functions of the electrostatic potential and electric field appearing in theories of redox reactions and spectroscopy. We also formulate the dielectric response of the protein and find that solvation of the surface ionized residues leads to a slow relaxation peak in the dielectric loss spectrum, about two orders of magnitude slower than the main peak of protein relaxation. Finally, the solvated network is used to formulate the allosteric response of the protein to ion binding. The global thermodynamics of ion binding is not strongly affected by the network solvation, but it dramatically enhances conformational changes in response to placing a charge at the active site of the protein

Drivers and potential predictability of summer time North Atlantic polar front jet variability

The variability of the North Atlantic polar front jet stream is crucial in determining summer weather around the North Atlantic basin. Recent extreme summers in western Europe and North America have highlighted the need for greater understanding of this variability, in order to aid seasonal forecasting and mitigate societal, environmental and economic impacts. Here we find that simple linear regression and composite models based on a few predictable factors are able to explain up to 40% of summertime jet stream speed and latitude variability from 1955 onwards. Regression models covering the earlier part of the twentieth century are much less effective, presumably due to decreased availability of data, and increased uncertainty in observational reanalyses. Sea surface temperature (SST) forcings impact predominantly on jet speed, whereas solar and cryospheric forcings appear to influence jet latitude. The cryospheric associations come from the previous autumn, suggesting the survival of an ice-induced signal through the winter season, whereas solar influences lead jet variability by a few years. Wavelet coherence analysis identifies that associations fluctuate over the study period but it is not clear whether this is just internal variability or actual non-stationarity. Finally we identify areas for future research

To blame? The effects of moralized feedback on implicit racial bias

Implicit bias training (IBT) is now frequently provided by employers, in order to raise awareness of the problems related to implicit biases, and of how to safeguard against discrimination that may result. However, as Atewologun et al (2018) have noted, there is very little systematicity in IBT, and there are many unknowns about what constitutes good IBT. One important issue concerns the tone of information provided regarding implicit bias. This paper engages this question, focusing in particular on the observation that much bias training is delivered in exculpatory tone, emphasising that individuals are not to blame for possessing implicit biases. Normative guidance around IBT exhorts practitioners to adopt this strategy (Moss-Racusin et al 2014). However, existing evidence about the effects of moralized feedback about implicit bias is equivocal (Legault et al 2011; Czopp et al 2006). Through a series of studies, culminating in an experiment with a pre-registered analysis plan, we develop a paradigm for evaluating the impact of moralized feedback on participants’ implicit racial bias scores. We also conducted exploratory analyses of the impact on their moods, and behavioural intentions. Our results indicated that an exculpatory tone, rather than a blaming or neutral tone, did not make participants less resistant to changing their attitudes and behaviours. In fact, participants in the blame condition had significantly stronger explicit intentions to change future behaviour than those in the ‘no feedback’ condition (see experiment 3). These results indicate that considerations of efficacy do not support the need for implicit bias feedback to be exculpatory. We tease out the implications of these findings, and directions for future research

In situ consolidation of thermoplastic prepreg tape using automated tape placement technology: Potential and possibilities

The key parameters of the in-situ consolidation of carbon fibre reinforced poly-ether-etherketone (AS4-CF/PEEK) by automated tape placement (ATP) process were investigated by manufacturing of continuous rings and by laying tape onto pre-consolidated laminates. In order to establish and understand correlations between the process parameters and mechanical properties, a number of parametric studies were performed by manufacturing and testing the interlaminar shear strength, single lap shear strength and fracture toughness samples. The main process parameters investigated were the compaction force, tape laying speed and tool temperature. To achieve a uniform heat distribution across the thermoplastic tape, a new nozzle was designed. Baseline samples were also manufactured using the autoclave process to provide a comparison for the ATP composites produced. Optical microscopy was used for investigating the microstructure of composites compared. It was found that increasing the tool temperature reduced the temperature gradient between the incoming tape and substrate, resulting in better lap-shear strength and fracture toughness properties

Simple Statistical Probabilistic Forecasts of the winter NAO

The variability of the North Atlantic Oscillation (NAO) is a key aspect of Northern Hemisphere atmospheric circulation and has a profound impact upon the weather of the surrounding landmasses. Recent success with dynamical forecasts predicting the winter NAO at lead times of a few months has the potential to deliver great socioeconomic impacts. Here, a linear regression model is found to provide skillful predictions of the winter NAO based on a limited number of statistical predictors. Identified predictors include El Niño, Arctic sea ice, Atlantic SSTs, and tropical rainfall. These statistical models can show significant skill when used to make out-of-sample forecasts, and the method is extended to produce probabilistic predictions of the winter NAO. The statistical hindcasts can achieve similar levels of skill to state-of-the-art dynamical forecast models, although out-of-sample predictions are less skillful, albeit over a small period. Forecasts over a longer out-of-sample period suggest there is true skill in the statistical models, comparable with that of dynamical forecasting models. They can be used both to help evaluate and to offer insight into the sources of predictability and limitations of dynamical models

A rhoptry antigen of Plasmodium falciparum is protective in Saimiri monkeys

A non-polymorphic antigen associated with the rhoptry organelles of Plasmodium falciparum has been purified by immuno-affinity chromatography. The antigen, RAP-1 (rhoptry associated protein-1). which is defined by monoclonal antibodies which inhibit parasite growth in vitro, is a multi-component antigen consisting of four major proteins of 80, 65, 42 and 40 kDa and two minor proteins of 77 and 70 kDa. These proteins were electro-eluted from preparative sodium dodecyl sulphate polyacrylamide gels and protected Saimiri sciureus monkeys from a lethal blood-stage infection of P. falciparum malaria. Sera from the protected animals recognized only proteins of the RAP-1 antigen when used to probe a Western blot of total parasite protein extract, confirming that RAP-1 is responsible for eliciting the protective immune respons

Electric field inside a "Rossky cavity" in uniformly polarized water

Electric field produced inside a solute by a uniformly polarized liquid is strongly affected by dipolar polarization of the liquid at the interface. We show, by numerical simulations, that the electric "cavity" field inside a hydrated non-polar solute does not follow the predictions of standard Maxwell's electrostatics of dielectrics. Instead, the field inside the solute tends, with increasing solute size, to the limit predicted by the Lorentz virtual cavity. The standard paradigm fails because of its reliance on the surface charge density at the dielectric interface determined by the boundary conditions of the Maxwell dielectric. The interface of a polar liquid instead carries a preferential in-plane orientation of the surface dipoles thus producing virtually no surface charge. The resulting boundary conditions for electrostatic problems differ from the traditional recipes, affecting the microscopic and macroscopic fields based on them. We show that relatively small differences in cavity fields propagate into significant differences in the dielectric constant of an ideal mixture. The slope of the dielectric increment of the mixture versus the solute concentration depends strongly on which polarization scenario at the interface is realized. A much steeper slope found in the case of Lorentz polarization also implies a higher free energy penalty for polarizing such mixtures.Comment: 9 pages, 8 figure