Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

In recent years atomistic simulations have become increasingly important in providing molecular insight to complement experiments. Even for the seemingly simple case of ion-pair formation a detailed atomistic picture of the structure and relative stability of the contact, solvent-shared and solvent-separated ion pairs can only be readily achieved by computer simulation. Here a new force field parametrization for the alkaline-earth carbonate interactions in water has been developed by fitting against experimental thermodynamic and structural data. We demonstrate that the present force field can accurately reproduce the dynamics and thermodynamics of the ions in solution, which is the key to producing quantitatively accurate data that can be compared against experiment

Meal-derived glucagon responses are related to lower hepatic phosphate concentrations in obesity and type 2 diabetes

Aim. - Type 2 diabetes (T2D) alters glucagon, glucagon-like peptide (GLP)-1, glucose-dependent insulinotropic polypeptide (GIP) and hepatic energy metabolism, yet the possible relationships remain unclear.Methods. - In this observational study, lean insulin-sensitive control subjects (BMI: 23.2 +/- 1.5 kg/m(2)), age-matched insulin-resistant obese subjects (BMI: 34.3 +/- 1.7 kg/m(2)) and similarly obese elderly T2D patients (BMI: 32.0 +/- 2.4 kg/m(2)) underwent mixed-meal tolerance tests (MMTTs), and assessment of hepatic gamma ATP, inorganic phosphate (P-i) and lipids using P-31/H-1 magnetic resonance spectroscopy. Meal-induced secretion of glucagon and incretins was calculated from incremental areas under the concentration-time curves (iAUCs). Peripheral and adipose tissue insulin sensitivity were assessed from time courses of circulating glucose, insulin and free fatty acids.Results. - MMTT-derived peripheral insulin sensitivity was lowest in T2D patients (P &lt;0.001), while glucagon concentrations were comparable across all three groups. At 260 min, GLP-1 was lower in T2D patients than in controls, whereas GIP was lowest in obese individuals. Fasting glucagon concentrations correlated positively with fasting (r = 0.60) and postprandial hepatocellular lipid levels (160 min: r= 0.51, 240 min: r = 0.59), and negatively with adipose tissue insulin sensitivity (r = -0.73). Higher meal-induced glucagon release (iAUC(0)(-260) (min)) correlated with lower fasting (r = -0.62) and postprandial P(i )levels (160 min: r = -0.43, 240 min: r = -0.42; all P &lt;0.05). Higher meal-induced release of GIP (iAUC(0-260) (min)) correlated positively with fasting (r = 0.54) and postprandial serum triglyceride concentrations (iAUC(0-260 min, )r = 0.54; all P &lt;0.01).Conclusion. - Correlations between fasting glucagon and hepatic lipids and between meal-induced glucagon and hepatic P-i suggest a role for glucagon in hepatic energy metabolism. (C) 2018 Elsevier Masson SAS. All rights reserved.</p

Mitochondrial Cox1 Sequence Data Reliably Uncover Patterns of Insect Diversity But Suffer from High Lineage-Idiosyncratic Error Rates

The demand for scientific biodiversity data is increasing, but taxonomic expertise is often limited or not available. DNA sequencing is a potential remedy to overcome this taxonomic impediment. Mitochondrial DNA is most commonly used, e.g., for species identification ("DNA barcoding"). Here, we present the first study in arthropods based on a near-complete species sampling of a family-level taxon from the entire Australian region. We aimed to assess how reliably mtDNA data can capture species diversity when many sister species pairs are included. Then, we contrasted phylogenetic subsampling with the hitherto more commonly applied geographical subsampling, where sister species are not necessarily captured. We sequenced 800 bp cox1 for 1,439 individuals including 260 Australian species (78% species coverage). We used clustering with thresholds of 1 to 10% and general mixed Yule Coalescent (GMYC) analysis for the estimation of species richness. The performance metrics used were taxonomic accuracy and agreement between the morphological and molecular species richness estimation. Clustering (at the 3% level) and GMYC reliably estimated species diversity for single or multiple geographic regions, with an error for larger clades of lower than 10%, thus outperforming parataxonomy. However, the rates of error were higher for some individual genera, with values of up to 45% when very recent species formed nonmonophyletic clusters. Taxonomic accuracy was always lower, with error rates above 20% and a larger variation at the genus level (0 to 70%). Sørensen similarity indices calculated for morphospecies, 3% clusters and GMYC entities for different pairs of localities was consistent among methods and showed expected decrease over distance. Cox1 sequence data are a powerful tool for large-scale species richness estimation, with a great potential for use in ecology and β-diversity studies and for setting conservation priorities. However, error rates can be high in individual lineages

Glacial-Interglacial changes in moisture balance and the impact on vegetation in the southern hemisphere tropical Andes (Bolivia/Peru)

A palynological investigation of the last glacial-interglacial cycle in the southern hemisphere tropical Andes reveals changes in the moisture balance as the main driver in vegetation change. Thirty accelerated mass spectrometry radiocarbon dates, biostratigraphy and tephra correlation reveal that a 119 metre sediment core recovered from the Huiñaimarca sub-basin of Lake Titicaca (16.0° to 17.5° S, 68.5° to 70° W; 3810 masl) contains sediments covering >151,000 years. Correlation of aridity indicators with precessional variations in insolation is used to fine tune the structure of the age-depth curve within this period. Variations in Isoëtes concentration (above/below 10,000 grains/cm3) identify the extent of shallow water environments. Examination of other palaeolimnological indicators (Pediastrum) and consideration of the bathymetry of the Huiñaimarca sub-basin allow the reconstruction of lake level fluctuations. These data indicate five wet/dry cycles between c. 151,000 and 14,200 cal yr BP. High stands are suggested during the transition into (c. 134,000 cal yr BP), and out of (c. 114,000, 92,000 cal yr BP), the last interglacial,and during full glacial conditions (c. 70,000 and 45,000 cal yr BP). These cycles are superimposed on a general trend of deepening lake levels through the glacial period. This interpretation is supported by correlation with sediments from Salar de Uyuni (20oS, 68oW; 3653 masl). The youngest wet episode is concurrent with palaeolake Minchin (c. 45,000 cal yr BP), with further evidence for an additional wet period commencing c. 28,000 cal yr BP, concomitant with palaeolake Tauca. The timing of lake level fluctuations is also supported by palaeoshoreline reconstructions from the Uyuni-Poopó region. However, our data do not suggest a major peak in lake level in Huiñaimarca during the Ouki lake cycle (c. 120,000-98,000 cal yr BP) as inferred from U-Th ages obtained from palaeoshorelines around Lago Poopó. The most extreme dry event occurs during the last interglacial period and resulted in a sedimentary hiatus tentatively dated to c. 121,000-129,000 cal yr BP. The observed wet/dry cycles are shown to have a marked and rapid impact on the vegetation. The aridity of the last interglacial promoted a community dominated by Chenopodiaceae/Amaranthacae, with no modern Andean analogue. Polylepis/Acaena pollen is also shown to fluctuate markedly (0-20%), particularly during the transitions into, and out of, the last interglacial. It is probable that this pollen taxon is primarily representative of the high altitude arboreal genus Polylepis, which is a key component of highly biodiverse Andean woodlands today. Rapid fluctuations indicate the sensitivity of this ecosystem to natural environmental pressure and potential vulnerability to future human impact and climate change. The 100,000 year (eccentricity) solar cycle is shown to be the major controlling factor in moisture balance and vegetation over the last glacial-interglacial cycle. However, significant fluctuations in moisture balance are also evident on timescales considerably shorter than the full glacial-interglacial cycle. We have linked these to precessional (21,000 year) forcing. Nevertheless, precise independent dating during the full glacial cycle is required to confirm the importance of this forcing mechanism

Brazilian montane rainforest expansion induced by Heinrich Stadial 1 event

The origin of modern disjunct plant distributions in the Brazilian Highlands with strong floristic affinities to distant montane rainforests of isolated mountaintops in the northeast and northern Amazonia and the Guyana Shield remains unknown. We tested the hypothesis that these unexplained biogeographical patterns reflect former ecosystem rearrangements sustained by widespread plant migrations possibly due to climatic patterns that are very dissimilar from present-day conditions. To address this issue, we mapped the presence of the montane arboreal taxa Araucaria, Podocarpus, Drimys, Hedyosmum, Ilex, Myrsine, Symplocos, and Weinmannia, and cool-adapted plants in the families Myrtaceae, Ericaceae, and Arecaceae (palms) in 29 palynological records during Heinrich Stadial 1 Event, encompassing a latitudinal range of 30°S to 0°S. In addition, Principal Component Analysis and Species Distribution Modelling were used to represent past and modern habitat suitability for Podocarpus and Araucaria. The data reveals two long-distance patterns of plant migration connecting south/southeast to northeastern Brazil and Amazonia with a third short route extending from one of them. Their paleofloristic compositions suggest a climatic scenario of abundant rainfall and relative lower continental surface temperatures, possibly intensified by the effects of polar air incursions forming cold fronts into the Brazilian Highlands. Although these taxa are sensitive to changes in temperature, the combined pollen and speleothems proxy data indicate that this montane rainforest expansion during Heinrich Stadial 1 Event was triggered mainly by a less seasonal rainfall regime from the subtropics to the equatorial region.This work was funded by FAPESP research grant 2015/50683-2 to P.E. De Oliveira, VULPES Project, Belmount Forum

Moderate Traumatic Brain Injury Causes Acute Dendritic and Synaptic Degeneration in the Hippocampal Dentate Gyrus

Hippocampal injury-associated learning and memory deficits are frequent hallmarks of brain trauma and are the most enduring and devastating consequences following traumatic brain injury (TBI). Several reports, including our recent paper, showed that TBI brought on by a moderate level of controlled cortical impact (CCI) induces immature newborn neuron death in the hippocampal dentate gyrus. In contrast, the majority of mature neurons are spared. Less research has been focused on these spared neurons, which may also be injured or compromised by TBI. Here we examined the dendrite morphologies, dendritic spines, and synaptic structures using a genetic approach in combination with immunohistochemistry and Golgi staining. We found that although most of the mature granular neurons were spared following TBI at a moderate level of impact, they exhibited dramatic dendritic beading and fragmentation, decreased number of dendritic branches, and a lower density of dendritic spines, particularly the mushroom-shaped mature spines. Further studies showed that the density of synapses in the molecular layer of the hippocampal dentate gyrus was significantly reduced. The electrophysiological activity of neurons was impaired as well. These results indicate that TBI not only induces cell death in immature granular neurons, it also causes significant dendritic and synaptic degeneration in pathohistology. TBI also impairs the function of the spared mature granular neurons in the hippocampal dentate gyrus. These observations point to a potential anatomic substrate to explain, in part, the development of posttraumatic memory deficits. They also indicate that dendritic damage in the hippocampal dentate gyrus may serve as a therapeutic target following TBI