Molecular Insights into the Membrane Affinities of Model Hydrophobes

Membrane-active antibiotics are of great interest in fighting bacterial resistance. α-Mangostin is a membrane-active molecule, but there are no details of its mechanism of action at the atomistic level. We have employed free-energy simulations and microsecond-long conventional molecular dynamics simulations to study the mode of interaction of α-mangostin with a model bacterial membrane and compare it with the mechanisms of three hydrophobic molecules (ciprofloxacin, xanthone, and tetracycline). We find that α-mangostin is thermodynamically more favored to insert into the membrane compared to the other three molecules. Apart from tetracycline, which is largely hydrophilic, the other three molecules aggregate in water; however, only α-mangostin can penetrate into the lipid tail region of the membrane. When it reaches a high concentration in the lipid tail region, α-mangostin can form tubular clusters that span the two head group regions of the membrane, resulting in a large number of water translocations along the transmembrane aggregates. Structure–activity relationship analysis revealed two structural properties that characterize α-mangostin, namely, the two isoprenyl groups and the polar groups present in the aromatic rings, which result in “disruptive amphiphilicity” and hence its excellent membrane activity

Characteristics of Poplar Preconditioning Followed by Refining Chemical Treatment Alkaline Peroxide Mechanical Pulp Fiber Fractions and Their Effects on Formation and Properties of High-Yield Pulp Containing Paper

High-yield pulp (HYP) has various fractions, and they not only play an important role in the papermaking process but also affect paper properties. Hence, it is necessary to clarify the impact of different HYP fractions on paper formation and properties. In this study, the characteristics of poplar preconditioning followed by refining chemical treatment alkaline peroxide mechanical pulp fractions were determined, and their effects on paper formation and paper properties were investigated. The results show that the HYP fiber is not as flexible as the bleached wheat straw pulp fiber. Compared with the HYP long-fiber fraction, the short-fiber fraction can improve the formation index more favorably. It was also found that the long-fiber fraction can maintain the strength properties, while having a negligible effect on the light-scattering coefficient; on the contrary, the short-fiber fraction can improve the light-scattering coefficient effectively but reduces the strength properties

Molecular Environment Modulates Conformational Differences between Crystal and Solution States of Human β‑Defensin 2

Human β-defensin 2 is a cysteine-rich antimicrobial peptide. In the crystal state, the N-terminal segment (residues 1–11) exhibits a helical conformation. However, a truncated form, with four amino acids removed from the N-terminus, adopts nonhelical conformations in solution, as shown by NMR. To explore the molecular origins of these different conformations, we performed Hamiltonian replica exchange molecular dynamics simulations of the peptide in solution and in the crystal state. It is found that backbone hydration and specific protein–protein interactions are key parameters that determine the peptide conformation. The helical conformation in the crystal state mainly arises from reduced hydration as well as a salt bridge between the peptide and a symmetry-related neighboring monomer in the crystal. When the extent of hydration is reduced and the salt bridge is reintroduced artificially, the peptide is successfully folded back to the helical conformation in solution. The findings not only shed light on the development of accurate force field parameters for protein molecules but also provide practical guidance in the design of functional proteins and peptides

Determination of Multiresidues in Rapeseed, Rapeseed Oil, and Rapeseed Meal by Acetonitrile Extraction, Low-Temperature Cleanup, and Detection by Liquid Chromatography with Tandem Mass Spectrometry

A multiresidue method for determining pesticides in rapeseed, rapeseed oil, and rapeseed meal by use of liquid chromatography–tandem mass spectrometry is developed. Samples were extracted with acetonitrile or acidified acetonitrile and cleaned up by a 12 h freezing step. The recovery data were obtained by spiking blank samples at three concentration levels. The recoveries of 27 selected pesticides in rapeseed, rapeseed oil, and rapeseed meal were in the range of 70–118%, at the concentration level of 10 μg kg^–1, with intraday and interday precisions of lower than 22 and 27%, respectively. Linearity was studied between 2 and 500 μg L^–1 with determination coefficients (<i>R</i>²) of higher than 0.98 for all compounds in the three matrices. The limits of quantitation (LOQs) of pesticides in rapeseed, rapeseed oil, and rapeseed meal ranged from 0.3 to 18 μg kg^–1. The <i>n</i>-octanol–water partition coefficient showed more influence than water solubility in extracting pesticides by acetonitrile from matrices of high fat content. This method was successfully applied for routine analysis in commercial products

Additional file 1 of E3 ubiquitin ligase RNF128 negatively regulates the IL-3/STAT5 signaling pathway by facilitating K27-linked polyubiquitination of IL-3Rα

Supplementary Material

Solute enrichment induced dendritic fragmentation in directional solidification of nickel-based superalloys

Dendritic fragmentation should be strictly prevented to avoid introducing new equiaxed grains of arbitrary orientations (known as freckles) in the single crystal blade, whose mechanism properties are extremely sensitive to the grain boundaries. However, the mechanism of the formation and distribution of freckles in superalloy castings remains debatable. Here the interactions among thermal-solutal convection, solute segregation and dendritic structure in the directional solidification is revealed via a cellular automaton-finite volume model developed and validated for nickel-based single-crystal superalloys. The simulated channel distribution, morphology of residual liquid region, dendritic tip velocity and freckle grains are in good agreement with the previous experimental observations. The present work directly predicts solute enrichment induced dendritic fragmentation, that is, the middle of the over-growing dendritic trunk is melted by the superheated liquid metal in the channel and thus the top of the dendrite becomes isolated fragments. These dendritic fragments rather than the newly nucleated grains are proved to be the root cause of freckle grains. The simulation results also provide new insight into the effect of the operating parameters on the solute distribution and dendritic structure. The undesired lateral heat flux in the directional solidification promotes the transfer of the solute-enriched solute and the migration of the channels, and thus results in the dendritic detachment. Increasing cooling rate makes significant effects on eliminating the freckle defect, because a higher cooling rate promotes the growth of the ternary dendritic arms on the side branches and inhibits the transfer of solute-enriched melt to the over-growing dendrite

Beta-diversity consistency across studies and 16s rRNA regions.

<p>Samples of (a-b) CF baseline, (c-d) Exacerbated CF, and (e-f) Uninfected control (NIC) were compared with queries of studies (a, c, e) and 16s rRNA regions (b, d, f).</p

Information of the data exploited in this study.

<p>Information of the data exploited in this study.</p

Data_Sheet_1_The LcKNAT1-LcEIL2/3 Regulatory Module Is Involved in Fruitlet Abscission in Litchi.doc

Large and premature organ abscission may limit the industrial development of fruit crops by causing serious economic losses. It is well accepted that ethylene (ET) is a strong inducer of organ abscission in plants. However, the mechanisms underlying the control of organ abscission by ET are largely unknown. We previously revealed that LcKNAT1, a KNOTTED-LIKE FROM ARABIDOPSIS THALIANA1 (KNAT1)-like protein, acted as a negative regulator in control of fruitlet abscission through suppressing the expression of ET biosynthetic genes in litchi. In this study, we further reported that LcKNAT1 could also directly repress the transcription of LcEIL2 and LcEIL3, two ETHYLENE INSENSITIVE 3-like (EIL) homologs in litchi, which functioned as positive regulators in ET-activated fruitlet abscission by directly promoting the expression of genes responsible for ET biosynthesis and cell wall degradation. The expression level of LcKNAT1 was downregulated, while LcEIL2/3 was upregulated at the abscission zone (AZ) accompanying the fruitlet abscission in litchi. The results of electrophoretic mobility shift assays (EMSAs) and transient expression showed that LcKNAT1 could directly bind to the promoters of LcEIL2 and LcEIL3 and repress their expression. Furthermore, the genetic cross demonstrated that the β-glucuronidase (GUS) expression driven by the promoters of LcEIL2 or LcEIL3 at the floral AZ was obviously suppressed by LcKNAT1 under stable transformation in Arabidopsis. Taken together, our findings suggest that the LcKNAT1-LcEIL2/3 regulatory module is likely involved in the fruitlet abscission in litchi, and we propose that LcKNAT1 could suppress both ET biosynthesis and signaling to regulate litchi fruit abscission.</p

Melt Flow-Induced Mechanical Deformation and Fracture Behaviour of Dendrites in Alloy Solidification

Cellular automaton-finite volume approach and finite element method are combined to study flow-induced dendritic deformation in alloy solidification. Simulation results reveal that dendrites can undergo mechanical fracture in Al–Cu alloy solidification. The root of primary dendrite is not the location of maximum stress due to secondary dendritic bridging and uneven radius of the primary dendritic trunk. Corresponding dendrite deformation and fracture mechanisms are suggested in the paper