Brodersenbendixen9657

In summary, using SWATH-MS we show that CAPS and STMN1 should be recognized as clinicopathologically different EC markers of which STMN1 is specifically connected with a previous tamoxifen exposition.Dried blood spots (DBS) are widely used for screening biomolecular profiles, including enzymatic activities. However, detection of minor proteins in DBS by liquid chromatography-mass spectrometry (LC-MS/MS) without pre-enrichment remains challenging because of the co-existence of large quantities of hydrophilic proteins. In this study, we address this problem by developing a simple method using sodium carbonate precipitation (SCP). SCP enriches hydrophobic proteins from DBS, allowing substantial removal of soluble proteins. In combination with SCP, we used quantitative LC-MS/MS proteome analysis in a data-independent acquisition mode (DIA) to enhance the sensitivity and quantification limits of proteome analysis. As a result, identification of 1977 proteins in DBS is possible, including 585 disease-related proteins listed in the Online Mendelian Inheritance in Man.Antibacterial coatings are often employed to elastomer surfaces to inhibit bacterial attachment. However, such approaches could lead to increased antibiotic resistance. Surface micro-/nanotexturing is gaining significant attention recently, as it is a passive approach to reduce bacterial adhesion to surfaces. To this end, this work aims to assess the anti-biofouling functionality of femtosecond laser-induced submicron topographies on biomedical elastomer surfaces. Femtosecond laser processing was employed to produce two types of topographies on stainless-steel substrates. The first one was highly regular and single scale submicron laser-induced periodic surface structures (LIPSS) while the second one was multiscale structures (MSs) containing both submicron- and micron-scale features. Subsequently, these topographies were replicated on polydimethylsiloxane (PDMS) and polyurethane (PU) elastomers to evaluate their bacterial retention characteristics. The submicron textured PDMS and PU surfaces exhibited long-term hydrophobic durability up to 100 h under immersed conditions. Both LIPSS and MS topographies on PDMS and PU elastomeric surfaces were shown to substantially reduce (>89%) the adhesion of Gram-negative Escherichia coli bacteria. At the same time, the anti-biofouling performance of LIPSS and MS topographies was found to be comparable with that of lubricant-impregnated surfaces. The influence of physical defects on textured surfaces on the adhesion behavior of bacteria was also elucidated. The results presented here are significant because the polymeric biomedical components that can be produced by replication cost effectively, while their biocompatibility can be improved through femtosecond surface modification of the respective replication masters.Recently, colloidal mesoporous silica nanoparticles (MSNs) have attracted keen interest in scientific and technological fields. A significant issue regarding the effective use of colloidal MSNs is their dispersibility in various solvents, which is essential for their applications through surface modification. However, the dispersion media for colloidal MSNs have been extremely limited. Here, we report a new method for obtaining stable colloidal MSNs dispersed in various organic solvents through a gradual solvent exchange of colloidal MSNs from acidic water to an organic solvent by dialysis. This allows the colloidal MSNs to be dispersed as primary nanoparticles in organic solvents such as 1-butanol, 1-dodecanol, and tetrahydrofuran (THF), which are capable of hydrogen bonding with surface silanol groups. In addition, MSNs dispersed in THF can be modified with chlorosilanes while maintaining colloidal stability. Various organosilyl groups, such as trimethylsilyl and dimethylsilyl groups, can be densely grafted on the surfaces of MSNs. After trimethylsilylation, MSNs become dispersible even in a nonpolar and hydrophobic solvent like octane through the solvent exchange due to the preferential evaporation of THF. This method will offer a versatile approach to functionalizing colloidal MSNs toward a wide range of applications.Chlorosomes stand out for their highly efficient excitation energy transfer (EET) in extreme low light conditions. Yet, little is known about the EET when a chlorosome is excited to a pure state that is an eigenstate of the exciton Hamiltonian. SBP-7455 datasheet In this work, we consider the dynamic disorder in the intermolecular electronic coupling explicitly by calculating the electronic coupling terms in the Hamiltonian using nuclear coordinates that are taken from molecular dynamics simulation trajectories. We show that this dynamic disorder is capable of driving the evolution of the exciton, being a stationary state of the initial Hamiltonian. In particular, long-distance excitation energy transfer between domains of high exciton population and oscillatory behavior of the population in the site basis are observed, in line with two-dimensional electronic spectroscopy studies. We also found that in the high exciton population domains, their population variation is correlated with their overall coupling strength. Analysis in a reference state basis shows that such dynamic disorder, originating from thermal energy, creates a fluctuating landscape for the exciton and promotes the EET process. We propose such dynamic disorder as an important microscopic origin for the high efficient EET widely observed in different types of chlorosomes, bioinspired tubular aggregates, or other light-harvesting complexes.Sample preparation is a crucial step in bottom-up proteomics. Analytical performances of bottom-up proteomics can be improved by the miniaturization of sample preparation. Many microfluidic devices have been designed in the field of proteomics, but many of them are not capable of handling complex samples and do not integrate the processing and digestion steps. We propose a ChipFilter Proteolysis (CFP) microfluidic device as a proteomics reactor for the miniaturization of protein sample processing and digestion steps, whose design is closely related to the experimental setup of filter-aided sample processing, even if no denaturing surfactant is required. The microchip has two reaction chambers of 0.6 μL volume separated by a protein filtration membrane in regenerated cellulose (10kD cutoff) that will concentrate or retain large polypeptides and will release small molecules. Cell lysis, protein concentration, and rapid chemical or enzymatic treatment can be performed in the ChipFilter. Complex proteomic samples like yeast protein extract or whole human cells proteome have been successfully analyzed with our microchip. Compared with the membrane-based commercial ultracentrifugation cartridge, our microfluidic device offered a better proteome coverage with 10 times less starting material and 8 times faster protocol duration.The molecular mechanism of blue color formation in an iodine-starch reaction is studied by employing the iodine-α-cyclodextrin (α-CD) complex as a practical model system that resembles the structural properties of the blue amylose-iodine complex. To this end, we construct, using the quantum chemistry method, a molecular model of the complex (I5-/Li+/2α-CD) that consists of one I5-, two molecules of α-CD, and a lithium cation, and this model is employed as a basic unit in constructing the structural models of polyiodide ions (I5-)n. The initial structure in the geometry optimization is adopted from the α-CD-iodine complex structure obtained from the X-ray crystallography study. The structural models of (I5-)n are built by adding the basic unit n times along the crystal axis and by optimizing the structure using quantum mechanics/molecular mechanics (QM (iodine)/MM (α-CD)) calculations. The electronic absorption spectra of the resulting model structures are calculated by time-dependent density functional theory (TD-DFT). We find that I5- acts as a basic unit of coloration in the visible region. The visible color originates from the electronic transition within the I5- molecule, and any charge transfer between the I5- ion and either of α-CD or a coexisting counter cation is not involved. We also reveal that the electronic transitions of (I5-)n are delocalized, which accounts for the well-known observation that the color of the iodine-starch reaction becomes bluish with an increase in the chain length of amylose. Furthermore, the preresonance Raman spectra calculated from the model suggest that the vibrational motions are localized in the I5- subunit dominantly. A comparison between an experimental absorption spectrum feature of the α-CD-iodine complex and the calculated ones of (I5-)n ions with various n values suggests that (I5-)4 polyiodide ions tend to be populated dominantly in the α-CD-iodine complex under aqueous conditions.Thermal conductivity measurements for organic molecules are difficult and time-consuming. In this study, the thermal conduction of liquid aldehydes and ketones was simulated using nonequilibrium molecular dynamics, and the thermal conductivity at different temperatures was calculated. The deviation between the calculated values and the experimental data of thermal conductivity is less than 4.86%. By decomposing the heat flux, we found that thermal energy is primarily transferred through the torsion angle, angle bending, Coulomb interaction, and kinetic energy in the liquid state. Moreover, as the molecular chain grows, the thermal energy transmitted through the nonbonded interaction decreases, and the thermal energy transmitted through the intramolecular bonded interaction increases, which indicates a significant relationship between the mechanism of heat transfer and the molecular structure. Using molecular dynamics simulation, this research offers a preliminary understanding of the contributions of microscopic heat transfer to the thermal conductivities of liquid aldehydes and ketones.Vicilins are related to cowpea seed resistance toward Callosobruchus maculatus due to their ability to bind to chitinous structures lining larval midgut. However, this binding mechanism is not fully understood. Here, we identified chitin binding sites and investigated how in vitro and in silico chemical modifications interfere with vicilin chitin binding and insect toxicity. In vitro assays showed that unmodified vicilin strongly binds to chitin matrices, mainly with acetylated chitin. Chemical modifications of specific amino acids (tryptophan, lysine, tyrosine), as well as glutaraldehyde cross-linking, decreased the evaluated parameters. In silico analyses identified at least one chitin binding site in vicilin monomer, the region between Arg208 and Lys216, which bears the sequence REGIRELMK and forms an α helix, exposed in the 3D structure. In silico modifications of Lys223 (acetylated at its terminal nitrogen) and Trp316 (iodinated to 7-iodine-L-tryptophan or oxidized to β-oxy-indolylalanine) decreased vicilin chitin binding affinity. Glucose, sucrose, and N-acetylglucosamine also interfered with vicilin chitin binding affinity.Decision support tools such as life cycle assessment (LCA) increasingly aim to account for impacts on biodiversity. While taxonomic measures like species richness have been implemented, they do not fully grasp the impacts on ecosystem functioning. Functional diversity, derived from the species' traits, is more representative of ecosystem processes. This study provides a framework for developing characterization factors for functional diversity as affected by land use. It exploits the large databases on plant traits and species composition that have recently become available and allow bringing biodiversity impact assessment to the next level. Three functional diversity indices therein describe different aspects of functional diversity, namely richness, evenness, and divergence. Applying our framework to Germany as a proof of concept, we show significant losses in functional plant diversity when converting natural forests to agricultural land use. Consistently across different forests and agricultural systems, functional richness decreases steeply and functional divergence moderately upon occupation.