E-selectin S128R polymorphism and severe coronary artery disease in Arabs

BACKGROUND: The E-selectin p. S128R (g. A561C) polymorphism has been associated with the presence of angiographic coronary artery disease (CAD) in some populations, but no data is currently available on its association with CAD in Arabs. METHODS: In the present study, we determined the potential relevance of the E-selectin S128R polymorphism for severe CAD and its associated risk factors among Arabs. We genotyped Saudi Arabs for this polymorphism by PCR, followed by restriction enzyme digestion. RESULTS: The polymorphism was determined in 556 angiographically confirmed severe CAD patients and 237 control subjects with no CAD as established angiographically (CON). Frequencies of the S/S, S/R and R/R genotypes were found as 81.1%, 16.6% and 2.3% in CAD patients and 87.8%, 11.8%, and 0.4% in CON subjects, respectively. The frequency of the mutant 128R allele was higher among CAD patients compared to CON group (11% vs. 6%; odds ratio = 1.76; 95% CI 1.14 – 2.72; p = .007), thus indicating a significant association of the 128R allele with CAD among our population. However, the stepwise logistic regression for the 128R allele and different CAD risk factors showed no significant association. CONCLUSION: Among the Saudi population, The E-selectin p. S128R (g. A561C) polymorphism was associated with angiographic CAD in Univariate analysis, but lost its association in multivariate analysis

Blinded predictions of distribution coefficients in the SAMPL5 challenge

In the context of the SAMPL5 challenge water-cyclohexane distribution coefficients for 53 drug-like molecules were predicted. Four different models based on molecular dynamics free energy calculations were tested. All models initially assumed only one chemical state present in aqueous or organic phases. Model A is based on results from an alchemical annihilation scheme; model B adds a long range correction for the Lennard Jones potentials to model A; model C adds charging free energy corrections; model D applies the charging correction from model C to ionizable species only. Model A and B perform better in terms of mean-unsigned error ([Formula: see text] D units − 95 % confidence interval) and determination coefficient [Formula: see text] , while charging corrections lead to poorer results with model D ([Formula: see text] and [Formula: see text] ). Because overall errors were large, a retrospective analysis that allowed co-existence of ionisable and neutral species of a molecule in aqueous phase was investigated. This considerably reduced systematic errors ([Formula: see text] and [Formula: see text] ). Overall accurate [Formula: see text] predictions for drug-like molecules that may adopt multiple tautomers and charge states proved difficult, indicating a need for methodological advances to enable satisfactory treatment by explicit-solvent molecular simulations. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s10822-016-9969-1) contains supplementary material, which is available to authorized users

Maximum rooting depth of vegetation types at the global scale

The depth at which plants are able to grow roots has important implications for the whole ecosystem hydrological balance, as well as for carbon and nutrient cycling. Here we summarize maximum rooting depth of species belonging to the major terrestrial biomes. We found 290 observations of maximum rooting depth in the literature which covered 255 woody and herbaceous species. Maximum rooting depth ranged from 0.3 m for some tundra species to 68 m for Boscia albitrunca in the central Kalahari; 196 species had roots at least 2 m deep, 50 species had roots at a depth of 5 m or more, and 22 species had roots as deep as 10 m or more. The average for the globe was 4.6 +0.5 m. Maximum root depth by biome was 2.0 m for boreal forest, 2.1 m for cropland, 9.5 m for desert, 5.2 m for sclerophyllous shrubland and forest, 3.9 m for temperate coniferous forest, 2.9 m for temperate deciduous forest, 2.6 m for temperate grassland, 3.7 m for tropical deciduous forest, 7.3 m for tropical evergreen forest, 15.0 m for tropical grassland/savanna, and 0.5 m for tundra. Grouping all species across biomes (except croplands) by three basic functional groups (trees, shrubs, and herbaceous plants), the average maximum rooting depth was 7.0 m for trees, 5.1 m for shrubs, and 2.6 m for herbaceous plants