Effects of mannose, fructose, and fucose on the structure, stability, and hydration of lysozyme in aqueous solution

The bio-protective properties of monosaccharaides, namely mannose, fructose and fucose, on the stability and dynamical properties of the NMR determined hen egg-white lysozyme structure have been investigated by means of molecular dynamics simulations at room temperature in aqueous solution and in 7 and 13 wt % concentrations of the three sugars. Results are discussed in the framework of the bio-protective phenomena. The three sugars show similar bio-protective behaviours at room temperature (300 K) in the concentration range studied as shown by the small RMSDs of the resulting MD structures from that of starting NMR structure. The effects of sugars on protein conformation are found to be relatively strong in that the conformation of lysozyme is stable after an initial 9 ns equilibration for fucose and mannose and 12 ns equilibration for fructose, respectively, at high concentrations. For mannose the final RMSD is significantly smaller than that of fucose and fructose at the higher concentration, while at the lower concentration the RMSD are essentially the same. The radial distribution function of the water and sugars around lysozyme was used to monito

First principles structures and circular dichroism spectra for the close-packed and the 7/2 motif of collagen

The recently proposed close-packed motif for collagen is investigated using first principles semi-empirical wave function theory and Kohn-Sham density functional theory. Under these refinements the close-packed motif is shown to be stable. For the case of the 7/2 motif a similar stability exists. The electronic circular dichroism of the close-packed model has a significant negative bias and a large signal. An interesting feature of the close-packed structure is the existence of a central channel. Simulations show that, if hydrogen atoms are placed in the cavity, a chain of molecular hydrogens is formed suggesting a possible biological function for molecular hydrogen.Comment: 12 pages, 3 figures; 3(PPG)_6 xyz file attached; v2: minor modification

Impact of a nitrogen emission control area (NECA) on the future air quality and nitrogen deposition to seawater in the Baltic Sea region

Air pollution due to shipping is a serious concern for coastal regions in Europe. Shipping emissions of nitrogen oxides (NOx) in air over the Baltic Sea are of similar magnitude (330&thinsp;kt yr−1) as the combined land-based NOx emissions from Finland and Sweden in all emission sectors. Deposition of nitrogen compounds originating from shipping activities contribute to eutrophication of the Baltic Sea and coastal areas in the Baltic Sea region. For the North Sea and the Baltic Sea a nitrogen emission control area (NECA) will become effective in 2021; in accordance with the International Maritime Organization (IMO) target of reducing NOx emissions from ships. Future scenarios for 2040 were designed to study the effect of enforced and planned regulation of ship emissions and the fuel efficiency development on air quality and nitrogen deposition. The Community Multiscale Air Quality (CMAQ) model was used to simulate the current and future air quality situation. The meteorological fields, the emissions from ship traffic and the emissions from land-based sources were considered at a grid resolution of 4×4&thinsp;km2 for the Baltic Sea region in nested CMAQ simulations. Model simulations for the present-day (2012) air quality show that shipping emissions are the major contributor to atmospheric nitrogen dioxide (NO2) concentrations over the Baltic Sea. In the business-as-usual (BAU) scenario, with the introduction of the NECA, NOx emissions from ship traffic in the Baltic Sea are reduced by about 80&thinsp;% in 2040. An approximate linear relationship was found between ship emissions of NOx and the simulated levels of annual average NO2 over the Baltic Sea in the year 2040, when following different future shipping scenarios. The burden of fine particulate matter (PM2.5) over the Baltic Sea region is predicted to decrease by 35&thinsp;%–37&thinsp;% between 2012 and 2040. The reduction in PM2.5 is larger over sea, where it drops by 50&thinsp;%–60&thinsp;% along the main shipping routes, and is smaller over the coastal areas. The introduction of NECA is critical for reducing ship emissions of NOx to levels that are low enough to sustainably dampen ozone (O3) production in the Baltic Sea region. A second important effect of the NECA over the Baltic Sea region is the reduction in secondary formation of particulate nitrate. This lowers the ship-related PM2.5 by 72&thinsp;% in 2040 compared to the present day, while it is reduced by only 48&thinsp;% without implementation of the NECA. The effect of a lower fuel efficiency development on the absolute ship contribution of air pollutants is limited. Still, the annual mean ship contributions in 2040 to NO2, sulfur dioxide and PM2.5 and daily maximum O3 are significantly higher if a slower fuel efficiency development is assumed. Nitrogen deposition to the seawater of the Baltic Sea decreases on average by 40&thinsp;%–44&thinsp;% between 2012 and 2040 in the simulations. The effect of the NECA on nitrogen deposition is most significant in the western part of the Baltic Sea. It will be important to closely monitor compliance of individual ships with the enforced and planned emission regulations.</p

Effects of ship emissions on air quality in the Baltic Sea region simulated with three different chemistry transport models

The Baltic Sea is a highly frequented shipping area with busy shipping lanes close to densely populated regions. Exhaust emissions from ship traffic into the atmosphere do not only enhance air pollution, they also affect the Baltic Sea environment through acidification and eutrophication of marine waters and surrounding terrestrial ecosystems. As part of the European BONUS project SHEBA (Sustainable Shipping and Environment of the Baltic Sea region), the transport, chemical transformation and fate of atmospheric pollutants in the Baltic Sea region were simulated with three regional chemistry transport model (CTM) systems, CMAQ, EMEP/MSC-W and SILAM, with grid resolutions between 4 and 11&thinsp;km. The main goal was to quantify the effect that shipping emissions have on the regional air quality in the Baltic Sea region when the same shipping emission dataset but different CTMs are used in their typical set-ups. The performance of these models and the shipping contribution to the results of the individual models were evaluated for sulfur dioxide (SO2), nitrogen dioxide (NO2), ozone (O3) and particulate matter (PM2.5). Model results from the three CTMs for total air pollutant concentrations were compared to observations from rural and urban background stations of the AirBase monitoring network in the coastal areas of the Baltic Sea region. Observed PM2.5 in summer was underestimated strongly by CMAQ and to some extent by EMEP/MSC-W. Observed PM2.5 in winter was underestimated by SILAM. In autumn all models were in better agreement with observed PM2.5. The spatial average of the annual mean O3 in the EMEP/MSC-W simulation was ca. 20&thinsp;% higher compared to the other two simulations, which is mainly the consequence of using a different set of boundary conditions for the European model domain. There are significant differences in the calculated ship contributions to the levels of air pollutants among the three models. EMEP/MSC-W, with the coarsest grid, predicted weaker ozone depletion through NO emissions in the proximity of the main shipping routes than the other two models. The average contribution of ships to PM2.5 levels in coastal land areas is in the range of 3.1&thinsp;%–5.7&thinsp;% for the three CTMs. Differences in ship-related PM2.5 between the models are mainly attributed to differences in the schemes for inorganic aerosol formation. Differences in the ship-related elemental carbon (EC) among the CTMs can be explained by differences in the meteorological conditions, atmospheric transport processes and the applied wet-scavenging parameterizations. Overall, results from the present study show the sensitivity of the ship contribution to combined uncertainties in boundary conditions, meteorological data and aerosol formation and deposition schemes. This is an important step towards a more reliable evaluation of policy options regarding emission regulations for ship traffic and the planned introduction of a nitrogen emission control area (NECA) in the Baltic Sea and the North Sea in 2021.</p

The interplay between inflammatory cytokines and cardiometabolic disease: bi-directional mendelian randomisation study

Objective To leverage large scale genetic association data to investigate the interplay between circulating cytokines and cardiometabolic traits, and thus identifying potential therapeutic targets. Design Bi-directional Mendelian randomisation study. Setting Genome-wide association studies from three Finnish cohorts (Northern Finland Birth Cohort 1966, Young Finns Study, or FINRISK study), and genetic association summary statistics pooled from observational studies for expression quantitative trait loci and cardiometabolic traits. Participants Data for 47 circulating cytokines in 13 365 individuals from genome-wide association studies, summary statistic data for up to 21 735 individuals on circulating cytokines, summary statistic gene expression data across 49 tissues in 838 individuals, and summary statistic data for up to 1 320 016 individuals on cardiometabolic traits. Interventions Relations between circulating cytokines and cardiovascular, anthropometric, lipid, or glycaemic traits (coronary artery disease, stroke, type 2 diabetes mellitus, body mass index, waist circumference, waist to hip ratio, systolic blood pressure, glycated haemoglobin, high density lipoprotein cholesterol, low density lipoprotein cholesterol, total cholesterol, triglycerides, C reactive protein, glucose, fasting insulin, and lifetime smoking). Main outcome methods Genetic instrumental variables that are biologically plausible for the circulating cytokines were generated. The effects of cardiometabolic risk factors on concentrations of circulating cytokines, circulating cytokines on other circulating cytokines, and circulating cytokines on cardiometabolic outcomes were investigated. Results Genetic evidence (mendelian randomisation P0.5) suggested that coronary artery disease risk is increased by higher concentrations of circulating tumour necrosis factor related apoptosis-inducing ligand (TRAIL), interleukin-1 receptor antagonist (IL1RA), and macrophage colony-stimulating factor (MCSF). Conclusion This study offers insight into inflammatory mediators of cardiometabolic risk factors, cytokine signalling cascades, and effects of circulating cytokines on different cardiometabolic outcomes