Number Of Bonds Research Articles

Different lateral packing stress in acyl chains alters KcsA orientation and structure in lipid membranes.

The molecular structures of the various intrinsic lipids in membranes regulate lipid-protein interactions. These different lipid structures with unique volumes produce different lipid molecular packing stresses/lateral stresses in lipid membranes. Most studies examining lipid packing effects have used phosphatidylcholine and phosphatidylethanolamine (PE), which are the main phospholipids of eukaryotic cell membranes. In contrast, Gram-negative or Gram-positive bacterial membranes are composed primarily of phosphatidylglycerol (PG) and PE, and the physical and thermodynamic properties of each acyl chain in PG at the molecular level remain unresolved. In this study, we used 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (POPG, 16:0-18:1 PG) and 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (PAPG, 16:0-20:4 PG) to prepare lipid bilayers (liposome) with the rod-type fluorescence probe DPH. We measured the lipid packing conditions by determining the rotational freedom of DPH in POPG or PAPG bilayers. Furthermore, we investigated the effect of different monoacyl chains on a K+ channel (KcsA) structure when embedded in POPG or PAPG membranes. The results revealed that differences in the number of double bonds and carbon chain length in the monoacyl chain at sn-2 affected the physicochemical properties of the membrane and the structure and orientation of KcsA.

Valence can control the nonexponential viscoelastic relaxation of multivalent reversible gels.

Gels made of telechelic polymers connected by reversible cross-linkers are a versatile design platform for biocompatible viscoelastic materials. Their linear response to a step strain displays a fast, near-exponential relaxation when using low-valence cross-linkers, while larger supramolecular cross-linkers bring about much slower dynamics involving a wide distribution of timescales whose physical origin is still debated. Here, we propose a model where the relaxation of polymer gels in the dilute regime originates from elementary events in which the bonds connecting two neighboring cross-linkers all disconnect. Larger cross-linkers allow for a greater average number of bonds connecting them but also generate more heterogeneity. We characterize the resulting distribution of relaxation timescales analytically and accurately reproduce stress relaxation measurements on metal-coordinated hydrogels with a variety of cross-linker sizes including ions, metal-organic cages, and nanoparticles. Our approach is simple enough to be extended to any cross-linker size and could thus be harnessed for the rational design of complex viscoelastic materials.

Effects of Contact Surface Shape on Dynamic Lifetime and Strength of Molecular Bond Clusters under Displacement- and Force-Controlled Loading Conditions.

Many experimental and theoretical studies have shown that the mechanical properties of cells and the extracellular matrix can significantly affect the lifetime and strength of the adhesion clusters of molecular bonds. However, there are few studies on how the shape of the contact surface affects the lifetime and strength of the adhesion clusters of molecular bonds, especially theoretical studies in this area. An idealized model of focal adhesion is adopted, in which two rigid media are bonded together by an array of receptor-ligand bonds modeled as Hookean springs on a complex surface topography, which is described by three parameters: the surface shape factor β, the length of a single identical surface shape L, and the amplitude of surface shapes w. In this study, systematic Monte Carlo simulations of this model are conducted to study the lifetime of the molecular bond cluster under linear incremental force loading and the strength of the molecular bond cluster under linear incremental displacement loading. We find that both small surface shape amplitudes and large surface shape factors will increase the lifetime and strength of the adhesion cluster, whereas the length of a single surface shape causes oscillations in the lifetime and strength of the cluster, and this oscillation amplitude is affected by the surface shape amplitude and the factor. At the same time, we also find that the pretension in the cluster will play a dominant role in the adhesion strength under large amplitudes and small factors of surface shapes. The physical mechanisms behind these phenomena are that the changes of the length of a single surface shape, the amplitude of surface shapes, and the surface shape factor cause the changes of stress concentration in the adhesion region, bond affinity, and the number of similar affinity bonds.

Evolution of 2D MoO3 Layer Structures on Pd(100): Interplay of Interfacial Interactions and Polarity

Abstract We explore the structural evolution of two-dimensional (2D) MoO3 films beyond the monolayer, which have been prepared by physical vapor deposition and post-oxidation onto a Pd(100) surface, and characterized by the tools of surface science and density functional theory (DFT) calculations. According to DFT, the most stable oxide layers are stoichiometric, and derive their energetic stability from the low cost of creating 2D freestanding layers from the orthorhombic bulk phase, good matching to Pd, and the particularly strong adhesion to the substrate. The observed 2D MoO3 layers are distinguished by well-ordered linear defects, such as domain boundaries in the monolayer, and misfit dislocations in the bilayer. Applying reactive oxidation preparation conditions results in the formation of ordered arrays of nanostructures, nanowires and nanoclusters, in the MoO3 bilayer. The formation of such linear structures is accounted for in the DFT by models of missing row defects of various orientations and stoichiometries. Their relative stability is rationalized in terms of the number of broken Mo-O bonds, the polar character of the nanostructure edges and the interaction strength with the Pd substrate. Comparison with similar WO3 layers on Pd(100) is provided.

Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations.

The behavior of water molecules around organic molecules has attracted considerable attention as a crucial factor influencing the properties and functions of soft matter and biomolecules. Recently, it has been suggested that the change in protein stability upon the addition of small organic molecules (osmolytes) is dominated by the change in the water dynamics caused by the osmolyte, where the dynamics of not only the directly interacting water molecules but also the long-range hydration layer affect the protein stability. However, the relation between the long-range structure of hydration water in various solutions and the water dynamics remains unclear at the molecular level. We performed density-functional tight-binding molecular dynamics simulations to elucidate the varying rotational dynamics of water molecules in 15 osmolyte solutions. A positive correlation was observed between the rotational relaxation time and our proposed normalized parameter obtained by dividing the number of hydrogen bonds between water molecules by the number of nearest-neighbor water molecules. For the 15 osmolyte solutions, an increase or a decrease in the value of the normalized parameter for the second hydration shell tended to result in water molecules with slow and fast rotational dynamics, respectively, thus illustrating the importance of the second hydration shell for the rotational dynamics of water molecules. Our simulation results are anticipated to advance the current understanding of water dynamics around organic molecules and the long-range structure of water molecules.

High performance multifunctional piezoelectric PAN/UiO-66-NO2/MXene composite nanofibers for flexible touch sensor

In this study, a flexible piezoelectric sensor based on polyacrylonitrile (PAN), zirconium-based MOF (UiO-66) with nitro (NO2) and two-dimensional material MXene composite nanofiber film was proposed. When pressure was applied, the three-dimensional structural nanopores were compressed, increasing the intercalation structure between the MXene nanosheets coated in the fibers. The double-packed system produced a higher resistance change under the same pressure load, which can be explained by the fact that the low-conductivity octahedral UiO-66-NO2 particles acted as a similar “buffer” between the highly conductive MXene. At the same time, a large number of hydrogen bonds between the surfaces of the two fillers enhanced the synergistic effect and promoted the interfacial coupling effect, so that more 31-helical conformation in the PAN matrix was converted into a planar zigzag conformation. This improved the piezoelectric performance and enabled the sensor to have a voltage output of about 200 V in the detection range. And because the polyhedral form of UiO-66-NO2 particles provided a rougher surface structure, the piezoelectric sensor can achieve a high sensitivity of 5.62 V/N. The other results showed that the dielectric constant of the designed flexible piezoelectric sensor was increased to 2.67, the dielectric loss was kept at a low level of 0.026, and the maximum elongation was 56.03 %. This multi-functional sensor shows great potential in the fields of health and medical treatment, human-computer interaction, etc.

Synthesis and preparation of thermoplastic silicone elastomer and molecular dynamics simulation of self healing and mechanical properties

Previous studies have shown that the self-healing properties of modified polydimethylsiloxane (PDMS) elastomer are primarily attributed to hydrogen bonding with modified silica. The addition of modified silica can improve the tensile strength of the PDMS matrix, as the modified silica and modified PDMS blend groups generate more hydrogen bonding interactions, resulting in better self-healing properties. However, as the proportion of silica in the system gradually increases, the rigid particles cause a slight decrease in the tensile property of the material. Consequently, it is crucial to strike a balance between the desired mechanical properties and the self-healing capabilities when investigating this subject matter.To investigate the self-healing behavior of PDMS elastomer, a molecular dynamics technique based on a microcracking model was employed. During the compounding process, isocyanate-modified nanosilica was added to the polysiloxane matrix.The ratio of soft and hard segments, which determines the number of hydrogen bonds, was optimized by varying the silica addition ratio from 1 % to 5 %. The performance of the samples was analyzed using several calculations, including Fraction of Free Volume (FFV), Mean Square Displacement function (MSD), and Relative Concentration (RC).The results revealed that the highest self-healing performance and fastest self-healing rate were achieved when the silica addition ratio was 3 %. All tested structures displayed efficient healing within a short time frame. The primary hydrogen bonding exchanges occurred between the urea and UPy groups within the system.Furthermore, the experimental results aligned with the findings from the molecular dynamics simulations, thereby validating this study.

Pebax-derived ultra-microporous carbon molecular sieve composite membrane assisted by organic interlayer for gas separation

In this study, novel Pebax-derived ultra-microporous carbon molecular sieve composite membrane assisted by polydopamine (PDA) interlayer was synthesized by dip-coating and pyrolysis method. Pebax was first explored as the precursor and PDA was selected as flexible coating layer on the polymeric substrate in preparation of CMS composite membranes. Pebax had long linear chain polyamine structure and contained large number of carbonyl groups and hydrogen bonds that were pyrolyzed under relatively low temperature. Compared with incorporating inorganic interlayer, the PDA organic interlayer constructed under mild condition had excellent adhesion towards the polymeric support. Since the intrusion of precursor Pebax into the pore of substrate was prevented, the channels of passage were shortened and the transport of gas molecules was greatly promoted. Through designable chemical bonding resistant to harsh conditions, the adhesion between organic interlayer and CMS layer were kept strong due to natural compatibility of materials, leading to the formation of defect-free CMS membranes with enhanced stability in operation. The fabricated CMS membrane displayed excellent H2/CO2 selectivity of 40.69 and very competitive permeability of 1.23 × 10−7 mol m−2 Pa−1 s−1.

In vitro assessment of the effect of magnetic fields on efficacy of biosynthesized selenium nanoparticles by Alborzia kermanshahica

Cyanobacteria represent a rich resource of a wide array of unique bioactive compounds that are proving to be potent sources of anticancer drugs. Selenium nanoparticles (SeNPs) have shown an increasing potential as major therapeutic platforms and led to the production of higher levels of ROS that can present desirable anticancer properties. Chitosan–SeNPs have also presented antitumor properties against hepatic cancer cell lines, especially the Cht-NP (Chitosan–NPs), promoting ROS generation and mitochondria dysfunction. It is proposed that magnetic fields can add new dimensions to nanoparticle applications. Hence, in this study, the biosynthesis of SeNPs using Alborzia kermanshahica and chitosan (CS) as stabilizers has been developed. The SeNPs synthesis was performed at different cyanobacterial cultivation conditions, including control (without magnetic field) and magnetic fields of 30 mT and 60 mT. The SeNPs were characterized by uv-visible spectroscopy, Fourier-transform infrared spectroscopy (FT-IR), Dynamic light scattering (DLS), zeta potential, and TEM. In addition, the antibacterial activity, inhibition of bacterial growth, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC), as well as the antifungal activity and cytotoxicity of SeNPs, were performed. The results of uv-visible spectrometry, DLS, and zeta potential showed that 60 mT had the highest value regarding the adsorption, size, and stabilization in compared to the control. FTIR spectroscopy results showed consistent spectra, but the increased intensity of peaks indicates an increase in bond number after exposure to 30 mT and 60 mT. The results of the antibacterial activity and the inhibition zone diameter of synthesized nanoparticles showed that Staphylococcus aureus was more sensitive to nanoparticles produced under 60 mT. Se-NPs produced by Alborzia kermanshahica cultured under a 60 mT magnetic field exhibit potent antimicrobial and anticancer properties, making them a promising natural agent for use in the pharmaceutical and biomedical industries.

A systematic mutation analysis of 13 major SARS-CoV-2 variants

SARS-CoV-2 evolves constantly with various novel mutations. Due to their enhanced infectivity, transmissibility and immune evasion, a comprehensive understanding of the association between these mutations and the respective functional changes is crucial. However, previous mutation studies of major SARS-CoV-2 variants remain limited. Here, we performed systematic analyses of full-length amino acids mutation, phylogenetic features, protein physicochemical properties, molecular dynamics and immune escape as well as pseudotype virus infection assays among thirteen major SARS-CoV-2 variants. We found that Omicron exhibited the most abundant and complex mutation sites, higher indices of hydrophobicity and flexibility than other variants. The results of molecular dynamics simulation suggest that Omicron has the highest number of hydrogen bonds and strongest binding free energy between the S protein and ACE2 receptor. Furthermore, we revealed 10 immune escape sites in 13 major variants, some of them were reported previously, but four of which (i.e. 339/373/477/496) are first reported to be specific to Omicron, whereas 462 is specific to Epslion. The infectivity of these variants was confirmed by the pseudotype virus infection assays. Our findings may help us understand the functional consequences of the mutations within various variants and the underlying mechanisms of the immune escapes conferred by the S proteins.

Design, Synthesis, Antifungal Activity, and Action Mechanism of Pyrazole-4-carboxamide Derivatives Containing Oxime Ether Active Fragment As Succinate Dehydrogenase Inhibitors.

The dearomatization at the hydrophobic tail of the boscalid was carried out to construct a series of novel pyrazole-4-carboxamide derivatives containing an oxime ether fragment. By using fungicide-likeness analyses and virtual screening, 24 target compounds with theoretical strong inhibitory effects against fungal succinate dehydrogenase (SDH) were designed and synthesized. Antifungal bioassays showed that the target compound E1 could selectively inhibit the in vitro growth of R. solani, with the EC50 value of 1.1 μg/mL that was superior to that of the agricultural fungicide boscalid (2.2 μg/mL). The observations by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) demonstrated that E1 could reduce mycelial density and significantly increase the mitochondrial number in mycelia cytoplasm, which was similar to the phenomenon treated with boscalid. Enzyme activity assay showed that the E1 had the significant inhibitory effect against the SDH from R. solani, with the IC50 value of 3.3 μM that was superior to that of boscalid (7.9 μM). The mode of action of the target compound E1 with SDH was further analyzed by molecular docking and molecular dynamics simulation studies. Among them, the number of hydrogen bonds was significantly more in the SDH-E1 complex than that in the SDH-boscalid complex. This research on the dearomatization strategy of the benzene ring for constructing pyrazole-4-carboxamides containing an oxime ether fragment provides a unique thought to design new antifungal drugs targeting SDH.

Enhancing the catalytic efficiency of M32 carboxypeptidase by semi-rational design and its applications in food taste improvement.

Carboxypeptidase is an exopeptidase that hydrolyzes amino acids at the C-terminal end of the peptide chain and has a wide range of applications in food. However, in industrial applications, the relatively low catalytic efficiency of carboxypeptidases is one of the main limiting factors for industrialization. The study has enhanced the catalytic efficiency of Bacillus megaterium M32 carboxypeptidase (BmeCPM32) through semi-rational design. Firstly, the specific activity of the optimal mutant, BmeCPM32-M2, obtained through single-site mutagenesis and combinatorial mutagenesis, was 2.2-fold higher than that of the wild type (187.9 versus 417.8 U mg-1), and the catalytic efficiency was 2.9-fold higher (110.14 versus 325.75 s-1 mmol-1). Secondly, compared to the wild type, BmeCPM32-M2 exhibited a 1.8-fold increase in half-life at 60 °C, with no significant changes in its enzymatic properties (optimal pH, optimal temperature). Finally, BmeCPM32-M2 significantly increased the umami intensity of soy protein isolate hydrolysate by 55% and reduced bitterness by 83%, indicating its potential in developing tasty protein components. Our research has revealed that the strategy based on protein sequence evolution and computational residue mutation energy led to an improved catalytic efficiency of BmeCPM32. Molecular dynamics simulations have revealed that a smaller substrate binding pocket and increased enzyme-substrate affinity are the reasons for the enhanced catalytic efficiency. Furthermore the number of hydrogen bonds and solvent and surface area may contribute to the improvement of thermostability. Finally, the de-bittering effect of BmeCPM32-M2 in soy protein isolate hydrolysate suggests its potential in developing palatable protein components. © 2024 Society of Chemical Industry.

Optimized quantification of fatty acids in complex media using advanced analytical techniques.

Various medium formulations contain essential fatty acids at concentrations ranging from 10 to 100 mg/L. Accurate and precise lipid measurement in media is crucial for monitoring media quality and conducting studies on lipids in the context of cell culture. This study employed two-dimensional gas chromatography (GC × GC) analyses to offer enhanced resolution, sensitivity, and separation performance compared to GC. Quantification of fatty acid methyl esters (FAMEs) in a medium was conducted using GC × GC combined with a high-resolution mass spectrometer and flame ionization detector, considering potential interference from nonionic surfactant Tween 80, which was precipitated and removed by optimizing the concentration of cobalt thiocyanate (CTA) solution during pretreatment. This advanced analytical approach enabled identification of cis and trans isomers of identical molecular weights and determination of the location and number of double bonds in the same carbon number structure. Our analysis identified 36 FAMEs within the C6-C24 region, and a 5% CTA solution was optimal for efficient removal of Tween 80 during lipid extraction. Additionally, this advanced method minimized FAME contamination and loss during pretreatment, thereby significantly reducing the sample volume required to detect trace levels of FAMEs. This improvement led to a fatty acid recovery rate of 106% while maintaining the average relative standard deviation for the target FAMEs of about 3%. Our research paves the way for future investigation into medium quality control and the role of fatty acids in cell culture. This offers the possibility for economical and effective trace quantification of fatty acids in complex media.

Effects of liquefied gas temperature and negative pressure on the microstructural characteristics of oxide Mg2SiO4 using molecular dynamics simulation method

Our study focused on examining the behavior of oxide Mg2SiO4 under various liquefied gas temperatures, including 4.22 K (Helium), 77 K (Nitrogen), 83.88 K (Argon), 90 K (Oxygen), 194.3 K (Carbon), and 300 K (room temperature), while maintaining a pressure of 0 GPa. Additionally, we explored the effects of pressures ranging from 0 to −6 GPa at a temperature of 77 K using first principles molecular dynamics simulations. Our findings indicate significant variations in the system’s size, energy, and the lengths of Si-Si, Si-O, O-O, Si-Mg, Mg-O, and Mg-Mg bonds with decreasing temperature at 0 GPa and decreasing pressure at a temperature of 77 K. Moreover, substantial variations were observed in the average coordination number of bonds, the quantity of SiOx, MgOy structural units (where x = 4, 5 and y = 3, 4, 5, 6, 7), and bond angles of Si-O-Si, and Mg-O-Mg under negative pressure while remaining relatively constant across liquefied gas temperatures. Furthermore, we successfully established a linear relationship between temperature, pressure, and the total energy of the system. These insights into the behavior of oxide Mg2SiO4 serve as valuable groundwork for future experimental investigations, particularly in leveraging the material’s potential applications in advanced technological fields.

Oscillatory behavior of drops in an ambient liquid under an impact

In this work, the oscillatory behavior of drops in an ambient liquid under an impact is numerically and experimentally studied using the Basilisk C and a self-designed falling drop tower facility, respectively. The numerical results of the oscillatory drops are consistent with the experimental data. A shape parameter e is proposed to describe the oscillatory behavior of the drops. Using the energy budgets of the drops, the influence of dimensionless parameters, i.e., Reynolds number Re, Ohnesorge number Oh, Bond number Bo, and viscosity ratio η on the oscillatory amplitude and period of the shape parameter e is systematically investigated. Furthermore, a scaling law between the maximum deformation of the drops during the oscillatory behavior and the dimensionless parameters is established, which can be interpreted by a mass-spring-damp model. It is found that the established model agrees well with our numerical and experimental results without any fitting parameters when the viscosity of the ambient liquid is near or smaller than that of the drop, and the maximum deformation has a clear proportionality as Oh2Re(1+Re).

On the Validation of Protein Force Fields Based on Structural Criteria.

Molecular dynamics simulations depend critically on the quality of the force field used to describe the interatomic interactions and the extent to which it has been validated for use in a specific application. Using a curated test set of 52 high-resolution structures, 39 derived from X-ray diffraction and 13 solved using NMR, we consider the extent to which different parameter sets of the GROMOS protein force field can be distinguished based on comparing a range of structural criteria, including the number of backbone hydrogen bonds, the number of native hydrogen bonds, polar and nonpolar solvent-accessible surface area, radius of gyration, the prevalence of secondary structure elements, J-coupling constants, nuclear Overhauser effect (NOE) intensities, positional root-mean-square deviations (RMSD), and the distribution of backbone ϕ and ψ dihedral angles. It is shown that while statistically significant differences between the average values of individual metrics could be detected, these were in general small. Furthermore, improvements in agreement in one metric were often offset by loss of agreement in another. The work establishes a framework and test set against which protein force fields can be validated. It also highlights the danger of inferring the relative quality of a given force field based on a small range of structural properties or small number of proteins.

Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability.

Understanding the mechanisms influencing poly(ethylene terephthalate) (PET) biodegradation is crucial for developing innovative strategies to accelerate the breakdown of this persistent plastic. In this study, we employed all-atom molecular dynamics simulation to investigate the adsorption process of the LCC-ICCG cutinase enzyme onto the PET surface. Our results revealed that hydrophobic, π-π, and H bond interactions, specifically involving aliphatic, aromatic, and polar uncharged amino acids, were the primary driving forces for the adsorption of the cutinase enzyme onto PET. Additionally, we observed a negligible change in the enzyme's tertiary structure during the interaction with PET (RMSD = 1.35 Å), while its secondary structures remained remarkably stable. Quantitative analysis further demonstrated that there is about a 24% decrease in the number of enzyme-water hydrogen bonds upon adsorption onto the PET surface. The significance of this study lies in unraveling the molecular intricacies of the adsorption process, providing valuable insights into the initial steps of enzymatic PET degradation.

Demulsification of W/O emulsions induced by terahertz pulse electric fields-driven hydrogen bond disruption of water molecules

Demulsifying highly stable W/O emulsions, composed of heavy oil and water, is crucial for simplifying crude oil processing, reducing production costs, and mitigating environmental pollution. In these emulsions, aromatic components in the oil phase stack via π-π interactions, while hydrogen bonds stabilize the water phase. This leads to the creation of a strong oil-water interface through electrostatic attraction, ultimately hindering water droplet coalescence and oil-water separation. In this study, a 1.0 THz pulse electric field is introduced to effectively disrupt the hydrogen bond network among water molecules by inducing hydrogen bond resonance. This disruption contributes to increased water mobility in the oil phase, weakened stability of the oil-water interface film, and facilitates efficient water droplet coalescence in the oil phase. The results show that throughout the demulsification process, the average number of hydrogen bonds per water molecule rapidly decreases from 1.41 to 1.08 within 100 ps. The upper and lower limits of hydrogen bond lifetimes decrease by 8.12 ps and 3.24 ps, respectively. This indicates a significant disruption in the stability of hydrogen bonds between water molecules. Concurrently, the terahertz pulse electric field disrupts the initially stable oil-water interface film of the emulsion system, leading to a noteworthy reduction in the oil-water interface tension from 54.3 to 39.2 mN·m−1. The self-diffusion coefficient of water molecules increases from 1.33 to 2.62 Å2·ps−1, signifying that water molecules are more inclined to penetrate the interfacial region between the two phases. Additionally, the terahertz pulse electric field induces alterations in the arrangement of water molecules, resulting in the rearrangement of electrons in the water phase and disrupting the originally stable electrical double layer structure of the oil-water interface. This study provides novel insights into the development of efficient and environmentally friendly electric demulsification technologies, holding significant potential for widespread industrial applications.

Metabolism of 11'-α- and 11'-γ-Tocomonoenols in HepG2 Cells Favors the γ-Congener and Results Predominantly in Carboxymethylbutyl-Hydroxychromans.

Tocomonoenols (T1) are little-known vitamin E derivatives naturally occurring in foods. Limited knowledge exists regarding the cellular uptake and metabolism of α-tocomonoenol (αT1) and none about that of γ-tocomonoenol (γT1). The study investigates the cytotoxicity, uptake, and metabolism of αT1 and γT1 in HepG2 cells compared to the α- and γ-tocopherols (T) and -tocotrienols (T3). None of the studied tocochromanols are cytotoxic up to 100µmolL-1. The uptake of the γ-congeners is significantly higher than that of the corresponding α-forms, whereas no significant differences are observed based on the degree of saturation of the sidechain. Carboxymethylbutyl-hydroxychromans (CMBHC) are the predominant short-chain metabolites of all tocochromanols and conversion is higher for γT1 than αT1 as well as for the γ-congeners of T and T3. The rate of metabolism increases with the number of double bonds in the sidechain. The rate of metabolic conversion of the T1 is more similar to tocopherols than to that of the tocotrienols. This is the first evidence that both αT1 and γT1 follow the same sidechain degradation pathway and exert similar rates of metabolism than tocopherols. Therefore, investigation into the biological activities of tocomonoenols is warranted.

Effects of surfactant types on anthracite dust wettability: Experimental and molecular simulations

To study the wetting mechanism of surfactants at the solid–liquid interface of anthracite, a combination of experiments and molecular simulation was used to explore the adsorption and wetting processes of four surfactants, namely, fatty alcohol polyoxyethylene ether N = 9 (AEO9), Triton X-100, rapid penetrant T (PRT), and sodium alkyl ether sulfate (AES) on anthracite. The wetting mechanism of surfactants on anthracite was analyzed at both macroscopic and microscopic levels by surface tension, contact angle, settling time, and changes in surface morphology and functional groups on the anthracite surface. The presence of OH-π and C = O was determined to significantly enhance anthracite wettability. The anthracite/surfactant/water system was constructed from a microscopic perspective, and the interaction energies, relative concentration distributions along the Z-axis, diffusion coefficient (D) of water molecules, radial distribution functions (RDF) of hydrophilic groups and water molecules, and coordination numbers of the components were analyzed. The results show that the wetting effect depends on the adsorption state of the surfactant at the anthracite/water interface and the strength of the interaction between the surfactant and water molecules. The addition of surfactants enhances the adsorption thickness of water molecules along the Z-axis and generates more hydrogen bonds, which play a role in fixing water molecules and lead to a decrease in the D of water molecules. RPT forms the highest number of hydrogen bonds with water molecules and has the lowest D of 0.479 × 10-5 cm2/s, indicating strong wetting ability. The RDF of O atoms in surfactants and water molecules shows a similar trend, with two peaks one strong and one weak. The coordination numbers are 1.356, 1.057, 1.003, and 0.903, respectively. The final wettability of the surfactant on the anthracite depends on the synergistic interaction between the oxygen functional groups (OGs) as compared to the coordination number of the individual OGs.