Combustible ionic liquids by design: is laboratory safety another ionic liquid myth?

The non-flammability of ionic liquids (ILs) is often highlighted as a safety advantage of ILs over volatile organic compounds (VOCs), but the fact that many ILs are not flammable themselves does not mean that they are safe to use near fire and/or heat sources; a large group of ILs (including commercially available ILs) are combustible due to the nature of their positive heats of formation, oxygen content, and decomposition products.     

Pharmacognostical specification and validated high-performance thin-layer chromatographic method for the estimation of quercetin in Phoenix sylvestris root

JPC – Journal of Planar Chromatography – Modern TLC - The present study was aimed to assess the scientific appraisal of Phoenix sylvestris in the course of pharmacognostical properties...     

Estimation of anisotropic elastic properties of nanocomposites using atomistic-continuum interphase model

We have revised classical micromechanics by accounting for the effect of interface to predict the effective anisotropic elastic properties of heterogeneous materials containing nano-inhomogeneities. In contrast to sharp interface between the matrix and inhomogeneity, we introduce the concept of interphase to account for the interfacial-stress effect at the nano-scale. The interphase’s constitutive properties are derived from atomistic simulations and then incorporated in a micromechanics-based interphase model to compute effective properties of nanocomposites. This scale transition approach bridges the gap between discrete atomic level interactions and continuum mechanics. An advantage of this approach is that it combines atomistic with continuum models that consider inhomogeneity and interphase morphology. It thereby enables us to account simultaneously for both the shape and the anisotropy of a nano-inhomogeneity and interphase at the continuum level when we compute material’s overall properties. In so doing, it frees us from making any assumptions about the interface characteristics between matrix and the nano-inhomogeneity.     

Sequence Analysis of KpnI Repeat Sequences to Revisit the Phylogeny of the Genus Carthamus L.

Repetitive DNA sequences constitute a significant proportion of eukaryotic genomes. Knowledge about the distribution of repetitive DNA sequences is necessary in order to gain insights into the organization, evolution and behavior of eukaryotic genomes. Therefore, we used two repetitive DNA sequences pCtKpnI-I and pCtKpnI-II, earlier reported in Carthamus tinctorius L. to study the phylogeny and to revise the taxonomic status of the taxa belonging to the genus. The study unraveled two major lines within the genus Carthamus; one line included all the diploid taxa (2n?=?24) and the other line comprised the taxa with 2n?=?20 and the polyploid taxa (2n?=?44 and 64). The results of the present study will prove useful in molecular breeding for improving some targeted agronomic traits in genus Carthamus.     

Grain size–inclusion size interaction in metal matrix composites using mechanism-based gradient crystal plasticity

Metal matrix composites (MMCs) comprising nano/microcrystalline matrices and reinforcements exhibit impressive mechanical behaviors derived by exploiting the size effects due to development of geometrically necessary dislocations. In such nanostructured MMCs intricate interactions between the grain size d_g and inclusion size d_i may exist in their overall response, but are difficult to isolate in experiments and are also not accounted for in the size-dependent homogenized models. In this paper, we computationally investigate the grain size–inclusion size interaction in model MMCs architectures wherein the grains and inclusions are explicitly resolved. A mechanism-based slip-gradient crystal plasticity formulation (Han et al., 2005a) is implemented in a finite element framework to model polycrystalline mass as an aggregate of randomly oriented single crystals that host elastic inclusions. The slip gradients that develop across grain boundaries and at inclusion–grain interfaces during deformation result in length-scale dependent responses that depend on both d_g and d_i, for a fixed inclusion volume fraction f. For a given d_i and f, the overall hardening exhibits a nonlinear dependence on grain size for d_g ? d_i indicating that interaction effects become important at those length-scales. Systematic computational simulations on bare polycrystalline and MMC architectures are performed in order to isolate the contributions due to grain size, inclusion size and the interaction thereof. Based on these results, an analytical model developed for the interaction hardening exhibits a Hall–Petch type dependence on these microstructural sizes that can be incorporated into homogenized approaches.     

SPOT-Fold: Fragment-Free Protein Structure Prediction Guided by Predicted Backbone Structure and Contact Map

Protein structure determination has long been one of the most challenging problems in molecular biology for the past 60 years. Here we present an ab initio protein tertiary-structure prediction method assisted by predicted contact maps from SPOT-Contact and predicted dihedral angles from SPIDER 3. These predicted properties were then fed to the crystallography and NMR system (CNS) for restrained structure modeling. The resulted structures are first evaluated by the potential energy calculated by CNS, followed by dDFIRE energy function for model selections. The method called SPOT-Fold has been tested on 241 CASP targets between 67 and 670 amino acid residues, 60 randomly selected globular proteins under 100 amino acids. The method has a comparable accuracy to other contact-map-based modeling techniques. © 2019 Wiley Periodicals, Inc.     

Surface photovoltage and photoelectron spectra of GaP

Surface photovoltage (SPV) and photoelectron spectra (PES) of crystalline n-GaP wafers have been studied at 300 K. The magnitude of the surface potential (V_s) decreases in the presence of photons with energy more than the band gap, however the magnitude of V_s increases in the presence of photons with sub band gap energy. The SPV spectrum is helpful in understanding the rigid shift of PES spectra of n-GaP wafers towards higher kinetic energy in the presence of secondary white light from a tungsten lamp.     

Self-acylation properties of type II fatty acid biosynthesis acyl carrier protein

Acyl carrier protein (ACP) plays a central role in many metabolic processes inside the cell, and almost 4% of the total enzymes inside the cell require it as a cofactor. Here, we report self-acylation properties in ACPs from Plasmodium falciparum and Brassica napus that are essential components of type II fatty acid biosynthesis (FAS II), disproving the existing notion that this phenomenon is restricted only to ACPs involved in polyketide biosynthesis. We also provide strong evidence to suggest that catalytic self-acylation is intrinsic to the individual ACP. Mutational analysis of these ACPs revealed the key residue(s) involved in this phenomenon. We also demonstrate that these FAS II ACPs exhibit a high degree of selectivity for self-acylation employing only dicarboxylic acids as substrates. A plausible mechanism for the self-acylation reaction is also proposed.     

Sulfur Deficiency Changes Mycosporine-like Amino Acid (MAA) Composition of Anabaena variabilis PCC 7937: A Possible Role of Sulfur in MAA Bioconversion

In the present investigation we show for the first time that bioconversion of a primary mycosporine-like amino acid (MAA) into a secondary MAA is regulated by sulfur deficiency in the cyanobacterium Anabaena variabilis PCC 7937. This cyanobacterium synthesizes the primary MAA shinorine (RT = 2.2 min, λ_max = 334 nm) under normal conditions (PAR + UV-A + UV-B); however, under sulfur deficiency, a secondary MAA palythine-serine (RT = 3.9 min, λ_max = 320 nm) appears. Addition of methionine to sulfur-deficient cultures resulted in the disappearance of palythine-serine, suggesting the role of primary MAAs under sulfur deficiency in recycling of methionine by donating the methyl group from the glycine subunit of shinorine to tetrahydrofolate to regenerate the methionine from homocysteine. This is also the first report for the synthesis of palythine-serine by cyanobacteria which has so far been reported only from corals. Addition of methionine also affected the conversion of mycosporine-glycine into shinorine, consequently, resulted in the appearance of mycosporine-glycine (RT = 3.6 min, λ_max = 310 nm). Our results also suggest that palythine-serine is synthesized from shinorine. Based on these results we propose that glycine decarboxylase is the potential enzyme that catalyzes the bioconversion of shinorine to palythine-serine by decarboxylation and demethylation of the glycine unit of shinorine.