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The dynamic carbon footprint profile of methanol production from steel mill gases is affected by fluctuations of steel mill gas flow rates and compositions, as well as the composition of electricity mix. The cross‐industrial network of steel mill, gas conditioning, hydrogen production, chemical synthesis, and power generation was simulated under dynamic conditions. Dynamic life cycle assessment (LCA) was carried out for computing the dynamic carbon footprint profile in 15‐min resolution for the integrated system of steel and methanol production. The dynamic LCA indicated that the CO2 emissions in a power plant, electrolytic hydrogen demand, and variations in electricity mix were the major drivers of the fluctuations in the total carbon footprint. Dynamic LCA is useful for quantifying temporal uncertainty in environmental impacts. This insight can be used to analyze uncertainty in impacts for downstream products, processes, and use cases. [ABSTRACT FROM AUTHOR]

Enhancing the understanding of hydroxide transport mechanisms in anion exchange membranes (AEMs) is beneficial for the rational design of high‐performance AEMs in the renewable energy system. However, the high complexity and lack of adequate analytic tools make it challenging to clarify different mechanisms unambiguously. Herein, we developed an in‐house toolkit, the Reactive Diffusion Analyzer (RDAnalyzer), to conduct an effective analysis of hydroxide diffusion mechanisms from ReaxFF molecular dynamic simulations. Using the experimentally well‐synthesized T20NC6NC5N as a model system, we successfully decoupled the hydroxide diffusion mechanisms into free Vehicular and free Grotthuss, as well as associated Vehicular and associated Grotthuss, which was not yet achieved previously. Meanwhile, RDAnalyzer managed to specifically identify the drift length of hydroxide species for each mechanism under the electric field, which worked as a useful variable for calculating the conductivity of AEMs. Our theoretically predicted conductivity for T20NC6NC5N agrees reasonably with experimental results, indicating the reliability of RDAnalyzer. This work not only provides a rational understanding of the complex hydroxide diffusion mechanisms in AEMs but also holds the potential to guide the rational design of high‐performance AEMs with computations. [ABSTRACT FROM AUTHOR]

Enhancing the understanding of hydroxide transport mechanisms in anion exchange membranes (AEMs) is beneficial for the rational design of high‐performance AEMs in the renewable energy system. However, the high complexity and lack of adequate analytic tools make it challenging to clarify different mechanisms unambiguously. Herein, we developed an in‐house toolkit, the Reactive Diffusion Analyzer (RDAnalyzer), to conduct an effective analysis of hydroxide diffusion mechanisms from ReaxFF molecular dynamic simulations. Using the experimentally well‐synthesized T20NC6NC5N as a model system, we successfully decoupled the hydroxide diffusion mechanisms into free Vehicular and free Grotthuss, as well as associated Vehicular and associated Grotthuss, which was not yet achieved previously. Meanwhile, RDAnalyzer managed to specifically identify the drift length of hydroxide species for each mechanism under the electric field, which worked as a useful variable for calculating the conductivity of AEMs. Our theoretically predicted conductivity for T20NC6NC5N agrees reasonably with experimental results, indicating the reliability of RDAnalyzer. This work not only provides a rational understanding of the complex hydroxide diffusion mechanisms in AEMs but also holds the potential to guide the rational design of high‐performance AEMs with computations. [ABSTRACT FROM AUTHOR]

Point clouds captured using laser scanners mounted on mobile platforms contain errors at the centimetre to decimetre level due to motion distortion. In applications such as lidar odometry or SLAM, this motion distortion is often ignored. However, in applications such as HD mapping or precise vehicle localisation, it is necessary to correct the effect of motion distortion or ‘deskew’ the point clouds before using them. Existing methods for deskewing point clouds mostly rely on high frequency IMU, which may not always be available. In this paper, we propose a straightforward approach that uses the registration of consecutive point clouds to estimate the motion of the scanner and deskew the point clouds. We introduce a novel surface‐based evaluation method to evaluate the performance of the proposed deskewing method. Furthermore, we develop a lidar simulator using the reverse of the proposed deskewing method which can produce synthetic point clouds with realistic motion distortion. [ABSTRACT FROM AUTHOR]

The practical application of traditional data‐driven techniques for process monitoring encounters significant challenges due to the inherent nonlinear and dynamic nature of most industrial processes. Aiming at the problem of nonlinear dynamic process monitoring, a novel fault detection method based on dynamic kernel principal component analysis combined with weighted structural difference (DKPCA‐WSD) is proposed in this paper. Initially, the proposed method leverages a sophisticated nonlinear transformation to project the augmented matrix of the original input data into a high‐dimensional feature space, thereby facilitating the establishment of a DKPCA model. Subsequently, the WSD statistic is computed, utilizing a widely known sliding window technique, to quantify the mean and standard deviation differences across data structures. Ultimately, the WSD statistic is utilized for fault detection, completing the process monitoring task. By integrating the capability of DKPCA to capture nonlinear dynamic characteristics with the effectiveness of the WSD statistic in mitigating the impact of non‐Gaussian data distributions, DKPCA‐WSD significantly enhances the monitoring performance of traditional DKPCA in nonlinear dynamic processes. The proposed method is evaluated through a numerical case exhibiting nonlinear dynamic behaviors and a simulation model of a continuous stirred tank reactor. A comparative analysis with conventional methods, including principal component analysis (PCA), dynamic principal component analysis, KPCA, PCA similarity factor (SPCA), DKPCA, and moving window KPCA (MWKPCA), demonstrates that DKPCA‐WSD outperforms traditional fault detection techniques in nonlinear dynamic processes, offering a substantial improvement in monitoring performance. [ABSTRACT FROM AUTHOR]

Cells store triacylglycerol (TAG) within lipid droplets (LDs). A dynamic model describing complete LD formation at the endoplasmic reticulum (ER) membrane does not yet exist. A biochemical‐biophysical model of LD synthesis is proposed. It describes the time‐dependent accumulation of TAG in the ER membrane as the formation of a potential LD (pLD) bounded by spherical caps of the inner and outer monolayers of the membrane. The expansion rate of the pLD depends on the TAG supply, the elastic properties of the ER membrane, and the recruitment of phospholipids (PLs) to the cap‐covering monolayers. Model simulations provided the following insights: (a) Marginal differences in the surface tension of the cap monolayers are sufficient to fully drive the expansion of the pLD towards the cytosol or lumen. (b) Selective reduction of PL supply to the luminal monolayer ensures stable formation of cytosolic LDs, irrespective of variations in the elasto‐mechanical properties of the ER membrane. (c) The rate of TAG supply to the cytosolic monolayer has a major effect on the size and maturation time of LDs but has no significant effect on the TAG export per individual LD. The recruitment of additional PLs to the cap monolayers of pLDs critically controls the budding direction, size, and maturation time of LDs. The ability of cells to acquire additional LD initiation sites appears to be key to coping with acutely high levels of potentially toxic free fatty acids. [ABSTRACT FROM AUTHOR]

A methodology is presented for downscaling the Euro‐CORDEX climatic projections in order to derive spatially and temporally correlated weather fields that can be used for risk and resilience assessment of large‐scale asset portfolios or interconnected infrastructure. The temporal resolution of the Euro‐CORDEX data is downscaled to a 10 min basis by employing a modified analogue‐type approach that utilizes the k‐NN algorithm along with measurements from weather stations. The aim is to generate composite "Frankenstein" days comprising 144 jigsaw pieces of observed 10 min timeseries that are scaled and/or shifted, and matched together to form a continuous daily record. These point‐estimates, valid only at the locations of the weather stations, are expanded spatially by employing high‐fidelity weather intensity measure fields that provide variable yet synchronous patterns of weather parameters at all locations of interest. As a case study, the Euro‐CORDEX projections for wind, temperature, and precipitation are downscaled for the Metsovo‐Panagia segment of Egnatia Odos highway in Greece, by employing high‐fidelity Computational Fluid Dynamic simulations that account for the topography of the site to simulate turbulent wind flows. These are combined with measurements of two local weather stations to generate the Frankenstein timeseries and corresponding weather fields that can be used for estimating operability, recovery and direct/indirect loss statistics on an event‐by‐event basis for an ensemble of interconnected highway assets. [ABSTRACT FROM AUTHOR]

BACKGROUND RESULTS CONCLUSION Mycotoxin contamination of food has been gaining increasing attention. Hidden mycotoxins that interact with biological macromolecules in food could make the detection of mycotoxins less accurate, potentially leading to the underestimation of the total exposure risk. Interactions of the mycotoxins alternariol (AOH) and alternariol monomethyl ether (AME) with high‐molecular glutenin were explored in this study.The recovery rates of AOH and AME (1, 2, and 10 μg kg−1) in three types of grains (rice, corn, and wheat) were relatively low. Molecular dynamics (MD) simulations indicated that AOH and AME bound to glutenin spontaneously. Hydrogen bonds and π‐π stacking were the primary interaction forces at the binding sites. Alternariol with one additional hydroxyl group exhibited stronger binding affinity to glutenin than AME when analyzing average local ionization energy. The average interaction energy between AOH and glutenin was −80.68 KJ mol−1, whereas that of AME was −67.11 KJ mol−1.This study revealed the mechanisms of the interactions between AOH (or AME) and high‐molecular glutenin using MD and molecular docking. This could be useful in the development of effective methods to detect pollution levels. These results could also play an important role in the evaluation of the toxicological properties of bound altertoxins. © 2024 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

One colorimetric and one fluorescent‐indicator displacement assay (IDA) were studied to assess their interaction with methyl viologen (MV), an herbicide commercially known as paraquat. The host–guest complexes formed by cucurbit[7]uril (CB[7]) and the 4‐nitroaniline (NA) or Berberine (Be) dyes function as colorimetric‐ and fluorescent‐IDA for MV, respectively. The CB[7]@NA and CB[7]@Be complexes were characterized by UV–vis, fluorescence spectroscopy, and dynamic simulations. Isothermal titration calorimetry (ITC) experiments and dynamic simulations were employed to obtain thermodynamic data for the formation of the 1:1 inclusion complexes. Finally, NA is proposed as a reference colorimetric dye for determining CB[7]‐binding affinities using competitive host–guest titrations, and the fluorescent‐IDA as the best assay proposed, as it exhibits a high binding constant, a good detection limit of 2.7 × 10−6 mol L‐1, good linearity in the range from 4 × 10−6 mol L‐1 to 3.5 × 10−5 mol L‐1, in aqueous solution. [ABSTRACT FROM AUTHOR]

We provide improved uniform error estimates for the time‐splitting Fourier pseudo‐spectral (TSFP) methods applied to the Klein–Gordon–Dirac system (KGDS) with the small parameter ε∈(0,1]$$ \varepsilon \in \left(0,1\right] $$. We first reformulate the KGDS into a coupled Schrödinger–Dirac system (CSDS) and then apply the second‐order Strang splitting method to CSDS with the spatial discretization provided by Fourier pseudo‐spectral method. Based on rigorous analysis, we establish improved uniform error bounds for the second‐order Strang splitting method at O(hm−1+ετ2)$$ O\left({h}^{m-1}+\varepsilon {\tau}^2\right) $$ up to the long time at O(1/ε)$$ O\left(1/\varepsilon \right) $$. In addition to the conventional analysis methods, we mainly apply the regularity compensation oscillation technique for the analysis of long time dynamic simulation. The numerical results show that our method and conclusion are not only suitable for one‐dimensional problem, but also can be directly extended to higher dimensional problem and highly oscillatory problem. As far as we know there has not been any relevant long time analysis and any improved uniform error bounds for the TSFP method solving the KGDS. Our methods are novel and provides a reference for analyzing the improved error bounds of other coupled systems similar to the KGDS. [ABSTRACT FROM AUTHOR]

The maximum utilization of hydrocracking tail oil becomes increasingly important for petrochemical industry. The aim of this work is to develop optimized distillation processes to achieve various high‐valued qualified oil products from hydrocracking tail oil. Six different oil products is produced and the steady‐state distillation process, which aims to fractionate six qualified narrow distillates is established. The algorithm method incorporating divided‐wall column (DWC) configuration was introduced into the steady‐state design. Compared with traditional separation sequences, the DWC configuration leads to an energy‐saving potential up to 11.17%. Furthermore, effective dynamic control strategies were proposed, demonstrating precise and efficient control performance. In the presence of a 15% feed disturbance, the dynamic control structure is capable of maintaining the product distillation range near the set value. This comprehensive study provides a thorough investigation into the efficient utilization of hydrocracking tail oil, establishing a robust theoretical foundation for its industrial application. [ABSTRACT FROM AUTHOR]

In this study, the enantioselectivity of β‐cyclodextrin and its derivatives towards propranolol enantiomers are investigated by molecular dynamic (MD) simulations. β‐cyclodextrin (β‐CD) have previously been shown to be able to recognize propranolol (PRP) enantiomers. To improve upon the enantioselectivity of β‐cyclodextrin, we propose the use of an ionic‐liquid‐modified‐β‐cyclodextrin (β‐CD‐IL). β‐CD‐IL was found to be able to complex R and S propranolol enantiomers with differing binding energies. The molecular docking study reveals that the ionic liquid chain attached to the β‐CD molecule has significant interaction with propranolol. The formation of the most stable complex occurred between (S)‐β‐CD‐IL and (S)‐propranolol with an energy of −5.80 kcal/mol. This is attributed to the formation of a hydrogen bond between the oxygen of the propranolol and the hydrogen on the primary rim of the (S)‐β‐CD‐IL cavity. This interaction is not detected in other complexes. The root mean‐squared fluctuation (RMSF) value indicates that the NH group is the most flexible molecular fragment, followed by the aromatic group. Also of note, the formation of a complex between pristine β‐CD and (S)‐propranolol is the least favorable. [ABSTRACT FROM AUTHOR]

Assessment of energetic renovations for residential buildings by optimization The energetic renovation of existing buildings plays a crucial role in the decarbonization of the building sector. For the best allocation of available resources, a holistic quantification and optimization of renovation decisions is necessary. In this context optimization methods offer potential that has so far hardly been used, especially in German‐speaking countries. A new methodology is presented that allows the optimization of variable target functions. The methodology uses a mathematical replacement model based on selective results from dynamic building simulations. The strength of the proposed method lies in the analysis of a very large number of renovation combinations with minimal computational effort. The applicability to real objects is verified using two different exemplary residential building types. The resulting renovation strategies from the analysis are presented for 3 different target cost functions which include investment and operating costs as well as CO2 emissions under different restrictions. The method can currently be used to assess and optimize the heating demands of residential buildings. For the future different extensions of the methodology are planned. [ABSTRACT FROM AUTHOR]

Background and Objectives: When a haematopoietic stem cell registry size is constrained by limits on recruiting, as in Canada, identifying the right person to recruit is a critical determinant of effectiveness. The aim of this study was to evaluate the impact of changes to donor recruitment effort, within ethnic groups, on the matching effectiveness of the Canadian registry as it evolves over time. Materials and Methods: Simulation methods are applied to create a cohort of donor recruits and patients over a 10‐year time horizon. New recruits are added to the registry each year, while some existing donors 'age‐out' upon reaching their 36th birthday. In a similar fashion, simulated patient lists are created. At the end of each simulated year, simulated patients are matched against the simulated registry. Results: There are increased matches in non‐White populations when diverse registrants are preferentially recruited, but there are larger decreases in the number of matches for Caucasian patients. Additionally, ethnic communities that have limited registrants in the Canadian registry in 2021 do not benefit from increased recruiting efforts as much as communities with a larger initial number of registrants. Conclusion: Preferentially recruiting from non‐Caucasian populations reduces the number of matches from Canadian sources because increases in non‐Caucasian populations will not fully counterbalance decreases to Caucasian patient matches. Nevertheless, more than 80% of all matches are for Caucasian patients, regardless of the donor recruiting effort within ethnic groups. [ABSTRACT FROM AUTHOR]

Wheel‐rail contact is a link between the vehicle system and the rail system, and the contact processing approach affects accuracy of vehicle dynamic simulation. Contact detection is usually the start of wheel‐rail contact calculation, and detecting precision of contact patch center affect accuracy of contact force calculating results, therefore it is significant to improve detecting precision of contact patch center. An alternate search method (ASM) and an extended trace line method are proposed to improve precision and efficiency of contact patch centers detection. The proposed alternate search method applies Golden Ratio Search Method and variable intervals between grids to detect contact patch centers. To make the detected contact patch centers match rail tangential directions better, an extended trace line method is constructed based on geometrical constraints between contact points and rail tangential directions. Dynamic simulations of a bogie vehicle formed by two wheelsets and a bogie frame negotiating a rail curve are conducted to evaluate effects of the proposed methods. Calculating times of the proposed methods for finishing the simulations are compared to explain computational efficiencies of the different methods. The proposed approaches are real‐time capable and can be used for vehicle dynamics simulations. [ABSTRACT FROM AUTHOR]

The scaffolds of two known CDK inhibitors (CAN508 and dinaciclib) were the starting point for synthesizing two series of pyarazolo[1,5‐a]pyrimidines to obtain potent inhibitors with proper selectivity. The study presented four promising compounds; 10d, 10e, 16a, and 16c based on cytotoxic studies. Compound 16a revealed superior activity in the preliminary anticancer screening with GI % = 79.02–99.13 against 15 cancer cell lines at 10 μM from NCI full panel 60 cancer cell lines and was then selected for further investigation. Furthermore, the four compounds revealed good safety profile toward the normal cell lines WI‐38. These four compounds were subjected to CDK inhibitory activity against four different isoforms. All of them showed potent inhibition against CDK5/P25 and CDK9/CYCLINT. Compound 10d revealed the best activity against CDK5/P25 (IC50 = 0.063 µM) with proper selectivity index against CDK1 and CDK2. Compound 16c exhibited the highest inhibitory activity against CDK9/CYCLINT (IC50 = 0.074 µM) with good selectivity index against other isoforms. Finally, docking simulations were performed for compounds 10e and 16c accompanied by molecular dynamic simulations to understand their behavior in the active site of the two CDKs with respect to both CAN508 and dinaciclib. [ABSTRACT FROM AUTHOR]

All instrumented basaltic caldera collapses have generated Mw > 5 very long period earthquakes. However, previous studies of source dynamics have been limited to lumped models treating the caldera block as rigid, leaving open questions related to how ruptures initiate and propagate around the ring fault, and the seismic expressions of those dynamics. We present the first 3D numerical model capturing the nucleation and propagation of ring fault rupture, the mechanical coupling to the underlying viscoelastic magma, and the associated seismic wavefield. We demonstrate that seismic radiation, neglected in previous models, acts as a damping mechanism reducing coseismic slip by up to half, with effects most pronounced for large magma chamber volume/ring fault radius or highly compliant crust/compressible magma. Viscosity of basaltic magma has negligible effect on collapse dynamics. In contrast, viscosity of silicic magma significantly reduces ring fault slip. We use the model to simulate the 2018 Kı̄lauea caldera collapse. Three stages of collapse, characterized by ring fault rupture initiation and propagation, deceleration of the downward‐moving caldera block and magma column, and post‐collapse resonant oscillations, in addition to chamber pressurization, are identified in simulated and observed (unfiltered) near‐field seismograms. A detailed comparison of simulated and observed displacement waveforms corresponding to collapse earthquakes with hypocenters at various azimuths of the ring fault reveals a complex nucleation phase for earthquakes initiated on the northwest. Our numerical simulation framework will enhance future efforts to reconcile seismic and geodetic observations of caldera collapse with conceptual models of ring fault and magma chamber dynamics. Plain Language Summary: Caldera collapse manifests as the rapid subsidence of a kilometer‐scale block of crust circumscribed by a near‐circular fault on top of a volcano. The subsidence of the caldera block is caused by the eruption‐induced withdrawal of magma and reduction in pressure in the underlying magma chamber. All scientifically instrumented caldera collapses at volcanoes with low‐viscosity magma are accompanied by earthquakes of magnitude 5 and above. How do magma viscosity and the seismic wave radiation influence the amount of slip per earthquake on the fault? What can we learn about the dynamics of these earthquakes from seismic records? We address these questions by performing computer simulations of caldera collapse earthquakes and compare the results to the seismic records from the Kı̄lauea caldera collapse of 2018. Key Points: Seismic wave radiation through ring fault and magma, as well as high magma viscosity, reduce fault slip by up to half during collapseRupture propagation, downward momentum transfer via magma pressure waves, and chamber pressurization are identified in unfiltered seismogramsComparison between simulated and observed near‐field seismograms from Kı̄lauea 2018 reveals complex nucleation phase on the ring fault [ABSTRACT FROM AUTHOR]

Our laboratory has shown that calpain‐2 activation in the brain following acute injury is directly related to neuronal damage and the long‐term functional consequences of the injury, while calpain‐1 activation is generally neuroprotective and calpain‐1 deletion exacerbates neuronal injury. We have also shown that a relatively selective calpain‐2 inhibitor, referred to as C2I, enhanced long‐term potentiation and learning and memory, and provided neuroprotection in the controlled cortical impact (CCI) model of traumatic brain injury (TBI) in mice. Using molecular dynamic simulation and Site Identification by Ligand Competitive Saturation (SILCS) software, we generated about 130 analogs of C2I and tested them in a number of in vitro and in vivo assays. These led to the identification of two interesting compounds, NA‐112 and NA‐184. Further analyses indicated that NA‐184, (S)‐2‐(3‐benzylureido)‐N‐((R,S)‐1‐((3‐chloro‐2‐methoxybenzyl)amino)‐1,2‐dioxopentan‐3‐yl)‐4‐methylpentanamide, selectively and dose‐dependent inhibited calpain‐2 activity without evident inhibition of calpain‐1 at the tested concentrations in mouse brain tissues and human cell lines. Like NA‐112, NA‐184 inhibited TBI‐induced calpain‐2 activation and cell death in mice and rats, both male and females. Pharmacokinetic and pharmacodynamic analyses indicated that NA‐184 exhibited properties, including stability in plasma and liver and blood–brain barrier permeability, that make it a good clinical candidate for the treatment of TBI. [ABSTRACT FROM AUTHOR]

As the development of well types for low permeability reservoirs shifts from vertical to highly inclined/horizontal wells, targeted studies of oil and gas reservoir damage must be conducted for such well types to improve the science and effectiveness of acidification conversion. Taking into account the formation of mud cake and the dynamic damage factors caused by drilling fluid on the reservoir during horizontal well drilling, a refined dynamic description model for nonuniform damage in horizontal wells was established. The coupled simulation accounts for the dynamical destruction of the skin factor of the reservoir and the dynamical generation of the slurry. The coupled model consists of a radial mud cake dynamic formation model, a reservoir damage radius model, a permeability distribution model, and a horizontal well inhomogeneous skin factor model. It captures the dynamic evolution of reservoir damage due to drilling fluid contamination during horizontal well drilling and provides a real‐time representation of changes in the reservoir skin factor of horizontal wells, measuring the depth and extent of radial reservoir damage. Clarifying the extent of reservoir damage and its impact in horizontal well sections can help select appropriate acidification methods, improve acid distribution processes, and ultimately improve the effectiveness of mitigating reservoir damage and increasing oil and gas well productivity. [ABSTRACT FROM AUTHOR]

Defect engineering and metal decoration onto 2-D materials have gained major attention as a means of creating viable hydrogen storage materials. This Density Functional Theory (DFT) based study presents lithium decorated single vacancy (SV) and Stone-Wales (SW) defective silicene as a viable media for storing hydrogen via physisorption. Introducing defects increases the Li adatom's binding energy from −2.36 eV in pristine silicene to −3.44 and −2.73 eV in SV and SW silicene, respectively, preventing Li adatom clustering. The presence of defects and Li adatom further aid hydrogen adsorption onto the substrates with binding energies present between the US-DOE set range of −0.2 to −0.7 eV/H2 with the highest binding energy measured to be −0.389 eV/H2. The enhanced H2 binding energies are a result of a combined contribution of the Li(p) and Li(s) orbitals with the H(s) orbital with an indirect electronic transfer from the silicene substrate to the Li adatom. Upon double side Li decoration, both the Li-decorated defective systems were able to effectively store multiple H2 molecules up to 28 H2 with the highest gravimetric density being 5.97 wt%. Ab Initio molecular dynamic simulations conducted at 300 K and 310 K confirm the stability of the Li adatom as well as the adsorbed H2 molecules at room temperature and establish the viability of these systems as effective, high gravimetric density, physisorption-based hydrogen storage media. [ABSTRACT FROM AUTHOR]

Personalized dosing approaches play important roles in clinical practices to improve benefit: risk profiles. Whereas this is also important for drug development, especially in the context of drugs with narrow therapeutic windows, such approaches have not been fully evaluated during clinical development. Fazpilodemab (BFKB8488A) is an agonistic bispecific antibody which was being developed for the treatment of nonalcoholic steatohepatitis. The objective of this study was to characterize the exposure‐response relationships of fazpilodemab with the purpose of guiding dose selection for a phase II study, as well as to evaluate various personalized dosing strategies to optimize the treatment benefit. Fazpilodemab exhibited clear exposure‐response relationships for a pharmacodynamic (PD) biomarker and gastrointestinal adverse events (GIAEs), such as nausea and vomiting. Static exposure‐response analysis, as well as longitudinal adverse event (AE) analysis using discrete‐time Markov model, were performed to characterize the observations. Clinical trial simulations were performed based on the developed exposure‐response models to evaluate probability of achieving target PD response and the frequency of GIAEs to inform phase II dose selection. Dynamic simulation of personalized dosing strategies demonstrated that the AE‐based personalized dosing is the most effective approach for optimizing the benefit–risk profiles. The approach presented here can be a useful framework for quantifying the benefit of personalized dosing for drugs with narrow therapeutic windows. [ABSTRACT FROM AUTHOR]

To improve the multiscale dynamic dispatching and distribution capacity of regional integrated energy, a multiscale dynamic time‐domain dispatching model of regional integrated energy with seasonal load difference is proposed. The master–slave game coordination planning model of regional comprehensive energy multiscale dispatching is constructed, and the difference fusion model of regional comprehensive energy multiscale dynamic dispatching is established by using the active and reactive power coordination control method according to the influence factors of voltage deviation and line overload absorption. Maximize the weight factors of the positive contribution of distributed photovoltaic (PV) power to the active distribution network. On the basis of the quantitative regulation analysis method of demand response power based on the equivalent slope of the load curve, establish an energy absorption capacity analysis model of seasonal load differentiation. On the basis of the dynamic interaction between different systems, a multiscale dynamic time‐domain analysis and dynamic simulation model of regional integrated energy is constructed by using the method of PV absorptive capacity assessment on both sides of demand uncertainty, to achieve multiscale dynamic time‐domain feature extraction of integrated energy and integrated scheduling of seasonal load differences. The simulation results show that the multiscale dynamic time‐domain allocation of regional comprehensive energy using this method improves the energy dispatching and balanced allocation capability, and the time‐domain dynamic allocation capability is good. Considering the terminal load demand and the electricity price demand formulated by the distribution network investment operators, the seasonal load response and comprehensive dispatching capability are improved. [ABSTRACT FROM AUTHOR]

Molecular Dynamics (MD) simulations constitute a powerful tool that provides a 3D perspective of the dynamical behavior of chemical systems. Herein the first MD study of the dynamics of a catalytic organometallic system, in micellar media, is presented. The challenging methane catalytic functionalization into ethyl propionate through a silver‐catalyzed process has been targeted as the case study. The intimate nature of the micelles formed with the surfactants sodium dodecylsulfate (SDS) and potassium perfluorooctane sulfonate (PFOS) has been ascertained, as well as the relative distribution of the main actors in this transformation, namely methane, the diazo reagent and the silver catalyst, the latter in two different forms: the initial compound and a silver‐carbene intermediate. Catalyst deactivation occurs with halide containing surfactants dodecyltrimethylammonium chloride (DTAC) and Triton X‐100. Computed simulations allow explaining the experimental results, indicating that micelles behave differently regarding the degree of accumulation and the local distribution of the reactants and their effect in the molecular collisions leading to net reaction. [ABSTRACT FROM AUTHOR]

Molecular Dynamics (MD) simulations constitute a powerful tool that provides a 3D perspective of the dynamical behavior of chemical systems. Herein the first MD study of the dynamics of a catalytic organometallic system, in micellar media, is presented. The challenging methane catalytic functionalization into ethyl propionate through a silver‐catalyzed process has been targeted as the case study. The intimate nature of the micelles formed with the surfactants sodium dodecylsulfate (SDS) and potassium perfluorooctane sulfonate (PFOS) has been ascertained, as well as the relative distribution of the main actors in this transformation, namely methane, the diazo reagent and the silver catalyst, the latter in two different forms: the initial compound and a silver‐carbene intermediate. Catalyst deactivation occurs with halide containing surfactants dodecyltrimethylammonium chloride (DTAC) and Triton X‐100. Computed simulations allow explaining the experimental results, indicating that micelles behave differently regarding the degree of accumulation and the local distribution of the reactants and their effect in the molecular collisions leading to net reaction. [ABSTRACT FROM AUTHOR]

With the increasing environmental requirements for improving products and materials using renewable and sustainable resources, cellulose has been seen as one of the most attractive and promising alternatives to traditional inorganic fillers. We developed a new modification method to improve the interface compatibility between natural rubber and sisal cellulose, to improve the mechanical and thermal conductivity properties of rubber composite. Microcrystalline cellulose (MCC) was extracted from sisal cellulose and then the hydrophobic cellulose (SA‐MCC) was prepared by grafting stearic acid on the surface of MCC. MCC and SA‐MCC were added to the thermal conductivity composite material composed of natural rubber and boron nitride. The results showed that the thermal conductivity and tensile properties of the natural rubber composites increased by 17.3% and 20%, respectively, under the addition of 1.8 wt% SA‐MCC. Furthermore, the interfacial interaction between the components in the composite was studied by molecular dynamics simulation. The solubility parameters, free volume fraction, and molecular binding energy were calculated to verify the effectiveness of the modification. This work is expected to provide a theoretical basis for the design and preparation of high‐performance natural rubber composite materials. Highlights: Cellulose microcrystals were successfully extracted from sisal fiber and modified.Through the combination of boron nitride and the modified cellulose microcrystals, the thermal conductivity and tensile properties of thermal rubber were successfully improved synchronously.A reasonable molecular simulation model was established to analysis the strengthening mechanism from the microscopic point of view.The molecular simulation conclusions on interface enhancement are in good agreement with the experimental properties. [ABSTRACT FROM AUTHOR]

The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities. [ABSTRACT FROM AUTHOR]

Adipic acid (AA) is a crucial feedstock for nylon polymers, and is industrially produced by thermal oxidation of cyclohexanone/cyclohexanol mixture (KA oil). However, this process consumes large quantities of corrosive nitric acid as oxidants, while emits ozone‐depleting greenhouse gas N2O. Here, an electrocatalytic strategy for selective oxidation of KA oil to AA coupled with H2 evolution over a Co3O4/graphdiyne cooperative catalyst (Co3O4/GDY) is reported. The Co3O4/GDY displays high electrooxidation activity of KA oil to AA (100 mA cm−2 at ≈1.5 V vs RHE), outperforming all the reported findings. Detailed ex situ and in situ experimental studies, theoretical calculations, and molecular dynamic simulations reveal that GDY not only facilitates the enrichment of cyclohexanone on the catalyst surface in aqueous medium, but also upshifts the d‐band center of Co sites, strengthening the adsorption/activation of cyclohexanone. This study offers a green route for AA synthesis and proposes a GDY interface engineering strategy for efficient electrooxidation. [ABSTRACT FROM AUTHOR]

Background: Computational fluid dynamics (CFD) simulations are a powerful tool for studying cerebral aneurysms, capable of evaluating hemodynamics in a way that is infeasible with imaging alone. However, the difficulty of incorporating patient‐specific information and inherent obstacles of in vivo validation have limited the clinical usefulness of CFD of cerebral aneurysms. In this work we investigate the effect of using standardized blood viscosity values in CFD simulations of cerebral aneurysms when compared to simulations of the same aneurysms using patient‐specific viscosity values derived from hematocrit measurements. Purpose: The objective of this work is to determine the level of error, on average, that is, caused by using standardized values of viscosity in CFD simulations of cerebral aneurysms. By quantifying this error, we demonstrate the need for incorporating patient‐specific viscosity in future CFD investigations of cerebral aneurysms. Methods: CFD simulations of forty‐one cerebral aneurysms were conducted using patient‐specific boundary conditions. For each aneurysm two simulations were conducted, one utilizing patient‐specific blood viscosity derived from hematocrit measurements and another using a standardized value for blood viscosity. Hemodynamic parameters such as wall shear stress (WSS), wall shear stress gradient (WSSG), and the oscillatory shear index (OSI) were calculated for each of the simulations for each aneurysm. Paired t‐tests for differences in the time‐averaged maps of these hemodynamic parameters between standardized and patient‐specific viscosity simulations were conducted for each aneurysm. Bland–Altman analysis was used to examine the cohort‐wide changes in the hemodynamic parameters. Subjects were broken into two groups, those with higher than standard viscosity and those with lower than standard viscosity. An unpaired t‐test was used to compare the percent change in WSS, WSSG, and OSI between patient‐specific and standardized viscosity simulations for the two cohorts. The percent changes in hemodynamic parameters were correlated against the direction and magnitude of percent change in viscosity, aneurysm size, and aneurysm location. For all t‐tests, a Bonferroni‐corrected significance level of 0.0167 was used. Results: 63.2%, 41.5%, and 48.7% of aneurysms showed statistically significant differences between patient‐specific and standardized viscosity simulations for WSS, WSSG, and OSI respectively. No statistically significant difference was found in the percent changes in WSS, WSSG, and OSI between the group with higher than standard viscosity and those with lower than standard viscosity, indicating an increase in viscosity can cause either an increase or decrease in each of the hemodynamic parameters. On a study‐wide level no significant bias was found in either direction for WSS, WSSG, or OSI between the simulation groups due to the bidirectional effect of changing viscosity. No correlation was found between percent change of viscosity and percent change of WSS, WSSG, or OSI, meaning an after‐the‐fact correction for patient‐specific viscosity is not feasible. Conclusion: Standardizing viscosity values in CFD of cerebral aneurysms has a large and unpredictable impact on the calculated WSS, WSSG, and OSI when compared to CFD simulations of the same aneurysms using a patient‐specific viscosity. We recommend implementing hematocrit‐based patient‐specific blood viscosity values for all CFD simulations of cerebral aneurysms. [ABSTRACT FROM AUTHOR]

Background: While the development of CT imaging technique has brought cognition of in vivo organs, the resolution of CT images and their static characteristics have gradually become barriers of microscopic tissue research. Purpose: Previous research used the finite element method to study the airflow and gas exchange in the alveolus and acinar to show the fate of inhaled aerosols and studied the diffusive, convective, and sedimentation mechanisms. Our study combines these techniques with CT scan simulation to study the mechanisms of respiratory movement and its imaging appearance. Methods: We use 3D fluid‐structure interaction simulation to study the movement of an ideal alveolus under regular and forced breathing situations and ill alveoli with different tissue elasticities. Additionally, we use the Monte Carlo algorithm within the OpenGATE platform to simulate the computational CT images of the dynamic process with different designated resolutions. The resolutions show the relationship between the kinematic model of the human alveolus and its imaging appearance. Results: The results show that the alveolus and the wall thickness can be seen with an image resolution smaller than 15.6 μm. With ordinary CT resolution, the alveolus is expressed with four voxels. Conclusions: This is a preliminary study concerning the imaging appearance of the dynamic alveolus model. This technique will be used to study the imaging appearance of the dynamic bronchial tree and the lung lobe models in the future. [ABSTRACT FROM AUTHOR]

Amphiphobic fluoroalkyl chains are exploited for creating robust and diverse self‐assembled biomimetic catalysts. Long terminal perfluoroalkyl chains (CnF2n+1 with n=6, 8, and 10) linked with a short perhydroalkyl chains (CmH2m with m=2 and 3) were used to synthesize several 1,4,7‐triazacyclononane (TACN) derivatives, CnF2n+1‐CmH2m‐TACN. In the presence of an equimolar amount of Zn2+ ions that coordinate the TACN moiety and drive the self‐assembly into micelle‐like aggregates, the critical aggregation concentration of polyfluorinated CnF2n+1‐CmH2m‐TACN⋅Zn2+ was lowered by ∼1 order of magnitude compared to the traditional perhyroalkyl counterpart with identical carbon number of alkyl chain. When 2'‐hydroxypropyl‐4‐nitrophenyl phosphate was used as the model phosphate substrate, polyfluorinated CnF2n+1‐CmH2m‐TACN⋅Zn2+ assemblies showed higher affinity and catalytic activity, compared to its perhyroalkyl chain‐based counterpart. Coarse‐grained molecular dynamic simulations have been introduced to explore the supramolecular assembly of polyfluoroalkyl chains in the presence of Zn2+ ions and to better understand their enhanced catalytic activity. [ABSTRACT FROM AUTHOR]

The following paper proposes a modern method of obtaining an extract from Viola tricolor L. with a high rutin content and enhanced antioxidant activity. Conventional isolation of active substances from plant raw material is high‐cost, elaborate and often harmful to the environment. The ultrasonic assistance micelle‐mediated extraction method (UAMME) and the cloud‐point extraction/separation technique are interesting alternatives. This work discusses the relationship between salt concentration and the cloud‐point extraction (CPE) yield. The molecular dynamic simulations investigated the impact of hydrocarbon chain length and the ratio of oxyethylene/oxypropylene units of model surfactants on the interactions between extraction system components. Micellar extract from the Viola tricolor was obtained using C9‐11 Pareth‐5 at 1 wt/vol% and subsequently concentrated by CPE with the addition of NaCl in concentrations from 5% to 30%. For comparison, water and ethanol extracts were also prepared. Antioxidant properties, polyphenols and flavonoid contents were measured for all samples. The HPLC method was used to determine the rutin concentration. The simulation part of the study confirmed the dependence of bioflavonoid solubilization efficiency on the surfactant structure. The determined descriptors allowed for finding the optimal structure of the model surfactants and gave a hint for their application to obtain extracts with high concentrations of antioxidants. [ABSTRACT FROM AUTHOR]

The integration of offshore wind energy into Power‐to‐X (PtX) process chains offers opportunities for the efficient use of renewable energy. This article analyzes different PtX process chain configurations and their adaptation to the offshore environment. However, direct coupling of PtX platforms with fluctuating electrical energy poses major challenges. Dynamic process simulation is presented for analysis of different plant configurations and operating strategies. The article emphasizes the need for interdisciplinary research to consider technological as well as economic and environmental aspects. [ABSTRACT FROM AUTHOR]

One of the central problems in ecology is how to scale from small‐scale observations and experiments to large‐scale patterns and processes. One approach to such upscaling is to use dynamic simulation models, but their application to large scales relevant for management is limited by computational costs, and their outputs are difficult to analyse without a systematic strategy. Our general objective is to propose such a strategy. The idea is to approximate the dynamics of detailed simulation models through a set of states, external drivers, and transition matrices, and then use Markov chain and network analysis of the resulting transition matrices to gain insights into the dynamics of the underlying detailed model. We used the individual‐based model COIRON, which simulates the dynamics of semiarid grass steppes in Patagonia (Argentina) under alternative grazing management, as example. Our specific objectives are to identify pathways of degradation and rehabilitation, as well as critical grazing thresholds and early‐warning vegetation states to guide sustainable grazing management in these steppes. Our results indicate nonlinear effects of stocking rate and grazing season on steppe dynamics. Markov chain analysis suggests benefits of seasonal over continuous grazing at intermediate stocking rates, and network analysis of recovery and degradation trajectories shows that intermediate stocking rates maximize differences between grazing seasons. Finally, our analysis identified specific vegetation states as early warning signals that indicate a high risk of irreversible vegetation changes. Patagonian grass steppes should ideally be managed with multi‐paddock grazing at moderate stocking rates around 0.5 sheep ha−1. The transition matrices summarize the relevant key features of the detailed model for larger scales, and applying Markov and network theory provides a systematic strategy to analyse its dynamics to respond to biological questions, both are often difficult to obtain by direct analysis of the detailed model. [ABSTRACT FROM AUTHOR]

The primary goal of the current study is to optimise crash box designs for automobiles. Machine learning (ML) techniques are used to build an intelligent and reliable ML framework. With the help of this framework, the crash box design can be optimised for crashworthiness analysis. The optimisation of the crash box design is resource‐intensive due to its intricate geometric design, use of a variety of materials, and extensive use of dynamic simulations to determine the ideal structural parameters through simulations. A reinforcement learning‐based (RL) optimization technique is developed for this reason. The crash box is built with nonlinear first‐order shear deformation shell elements to provide the necessary simulation data, and nonlinear elastoplastic material is used to model the dynamic impact process. The RL agents are tuned using finite element (FE) simulations and synthetic data generated by a generative adversarial network (GAN) to optimise and select the optimal model parameters for vehicle crashworthiness analysis. To estimate the correct model parameter required to fulfil specified crashworthiness metrics, the RL agent learns and optimises automatically. This method is effective in terms of resources and could be helpful in the early stages of vehicle development. [ABSTRACT FROM AUTHOR]

The ongoing commercialization and installation of full‐scale membrane aerated biofilm reactors (MABRs) stimulate the increasing need to monitor biofilm development. Biofilm thickness in MABRs can be assessed indirectly by plotting the exhaust oxygen purity versus bulk ammonia concentration, defined here as the MABR fingerprint soft sensor. Dynamic simulations with diurnal flow variations of an MABR unit model were implemented over a broad range of biofilm thicknesses and influent conditions consisting of variable C/N ratios and applied ammonia fluxes to assess the utility of the MABR fingerprint. Results show that the continuously decreasing trend of the MABR fingerprint plot slopes can be employed as a useful signal for biofilm thickness control in nitrogen removal processes. This technique is useful in a wide range of influent conditions and is helpful for MABR operators and designers to arrange biofilm thickness control events efficiently and determine where in an overall treatment process the technique can be applied to control biofilm thickness and optimize process performance. Practitioner points: The linear relationship between exhaust oxygen purity and bulk ammonia concentration is defined as the MABR fingerprint plot.MABR fingerprint plots are generated for a given biofilm thickness with diurnal flow or short‐term loading variations implemented.Continuously decreasing trends of the MABR fingerprint plot slopes are useful signals for biofilm control in nitrogen removal.The MABR fingerprint is useful over a wide range of influent conditions regarding C/N ratios and applied ammonia fluxes.MABR practitioners can use the fingerprint plots to determine when biofilm control measures should be taken. [ABSTRACT FROM AUTHOR]

Synthesis of phenyl/benzothiazole functionalized C−C linked pyrazolyl‐thiazoles has been achieved from non‐lachrymatory α‐tosyloxy pyrazolylketones with different thioamides. The pyrazolyl‐thiazoles were characterized by spectroscopic studies and evaluated for antimicrobial activity and phytotoxicity. Compound 6 n displayed better activity with MIC value of 0.0045 μmol/mL against Gram‐positive bacteria B. cereus in comparison to the standard drug Ciprofloxacin (0.0047 μmol/mL). Compound 6 i displayed better activity against fungal strain C. albicans (MIC=0.0152 μmol/mL) in comparison to the standard drug Fluconazole (0.0204 μmol/mL). Compound 6 o diplayed 95 % cell viability against Mouse Fibroblast cell line and 100 % plant seed germination. Docking studies at the topoisomerase II DNA gyrase B (PDB ID: 1KZN) and C. albicans (PDB ID: 1IYL) were used to investigate potential interactions between the most active compound and the receptor protein. The stability of the compounds with 1KZN and 1IYL by molecular dynamic simulations showed that 6 r, 6 n and 6 i present leading structures for next drug development because of their simple synthesis and useful bioactivity. [ABSTRACT FROM AUTHOR]

Sandy soils can benefit greatly from the addition of biochar, but the benefits depend on the properties of both the soil and the biochar. This study investigated the role of biochar particle size in controlling pore size distribution, hydraulic conductivity and water retention after careful mixing with coarse sandy subsoil. Intact commercial pellets of straw biochar (SB; approx. 8 × 5 mm) and ground pellets separated into 6 size fractions (median diameter 15, 33, 44, 81, 135 and 205 μm) were investigated at two concentrations (1.50 and 3.00 wt%). The results were compared with effects obtained with another feedstock (wood; WB) and another soil. Light microscopy and water retention measurements showed that smaller biochar particles settled into large existing soil pores, creating smaller interstitial pores to a much greater extent than larger particles. Accordingly, small particles (≤44 μm) had large enhancing effects on water retention and hydraulic conductivity in the medium suction range (pF1.7‐pF3.0), which were not found to a similar extent after the addition of larger particles (>81 μm). It was not possible to systematically distinguish the effects obtained with the three smallest particle fractions (SB15, WB18 and SB33). All effects measured were greatest at the highest biochar concentration level. In one soil, amendment with 3.00 wt% of SB15 decreased the fractional volume of drainable pores with an equivalent diameter of ≥60 μm from 31.3 vol% in the control to 19.1 vol%, while increasing the volume of pores in the 0.2–60 μm range that could potentially retain plant‐available water from 8.7 vol% to 20.1 vol%. Hydraulic conductivity at pF1.7 was increased by a factor of 10 (from 2.3 to 22.5 cm/day) and at pF3.0 by a factor of 14 (from 0.1*10−3 to 1.4*10−3 cm/day). Similar effects were observed in the other soil but at slightly different levels. The PDI version of the bimodal van Genuchten model was successfully fitted to measured water retention and log‐transformed hydraulic conductivity data (RMSE values in the interval 0.0011–0.0029 and 0.024–0.215, respectively). Dynamic simulation under variable field conditions including the hydraulic properties of biochar‐amended soil layers could be a useful method to investigate the effects on crop water supply, water and fertilizer utilization and yields. [ABSTRACT FROM AUTHOR]

Cocaine use disorder is a psychiatric condition affecting millions of people worldwide. Up till now, there are no FDA approved medications reported against this disorder. Previous pharmacological studies suggested that, simultaneously targeting all types of opioid receptors, some agonistically while others antagonistically have been proven a much useful strategy for the treatment of cocaine addiction. Recent evidence indicated that a novel agonist cebranopadol has a high binding affinity towards Nociceptin opioid receptor (NOP) and Mu opioid receptor (MOP), and partial affinity with Kappa opioid receptor (KOP) and Delta opioid receptor (DOP). Interestingly, in vivo studies revealed that cebranopadol blocked the cocaine seeking in animal models. In the present study, quantum chemical calculations were performed to calculate various thermodynamic parameters of cebranopadol using density functional theory. Flexible docking was performed to rationalize the molecular basis of cis and trans isomers of cebranopadol. Further, the atomistic description of activation mechanism of MOP receptor by cebranopadol investigated by sub‐microsecond timescale molecular dynamic (MD) simulation. Our results revealed that the operating mode of the activation switch composed of Trp2936.48 and Asn3287.45 residues, was accountable for down‐ and up‐regulation, respectively, of the β‐arrestin signaling. This particular conformational change in turn affected the G‐protein‐biased activation of MOP receptor. Cebranopadol stabilized the Asn3287.45 by mediating halogen bond formation. According to best of our knowledge, this is the first mechanistic study of cebranopadol with MOP receptor using the quantum mechanical calculations and MD simulations to explain the inhibition of cocaine addiction. [ABSTRACT FROM AUTHOR]

Highly reversible sodium metal anodes are still regarded as a stubborn hurdle in ester‐based electrolytes due to the issue of uncontrollable dendrites and incredibly unstable interphase. Evidently, a strong protective film on sodium is decisive, while the quality of the protective film is mainly determined by its components. However, it is challenging to actively adjust the expected components. This work can regulate the solid electrolyte interphase (SEI) components by introducing a functional electrolyte additive (2‐chloro‐1,3‐dimethylimidazoline hexafluorophosphate (CDIH, namely CDI++PF6−)) into FEC/PC ester‐based electrolyte. Specifically, the chloride element in the CDI+ can easily react to form a NaF/NaCl‐rich SEI together with the decomposition products of FEC; then the CDI+ without chlorine as a gripper to capture the organic–molecule intermediates generated during FEC decomposition to greatly reduce the content of unstable organic components in SEI, which can be confirmed by molecular dynamic simulation and experiment. Eventually, a highly reversible Na deposition behavior can be delivered. As expected, under the action of CDIH additives, the Na||Na symmetrical cell performs an excellent long‐term cycling (>800 h, 0.5 mA cm−2–0.5 mAh cm−2) and rate performance (0.5–4 mA cm−2). Furthermore, the Na||PB full cell exhibits the outstanding electrochemical performance with small polarization. [ABSTRACT FROM AUTHOR]

Droplet vibration is an important phenomenon in many technical applications. Correctly predicting the occurring behaviour such as droplet detachment is a challenge for numerical simulations. In this work, a so‐called Navier‐Stokes‐Korteweg model that couples a gas‐liquid phase field to the Navier‐Stokes equations is used to simulate a droplet on a horizontally vibrating surface. Additionally, the equilibrium state of a static droplet on a fixed wall is simulated and the eigenshapes of the static system are investigated. It is found that this static eigenvalue analysis yields possible modes of the dynamic system, and some of the obtained eigenshapes can be recovered in the dynamic simulation. [ABSTRACT FROM AUTHOR]

Although considerable efforts towards directly converting syngas to liquid fuels through Fischer–Tropsch synthesis have been made, developing catalysts with low CO2 selectivity for the synthesis of high‐quality gasoline remains a big challenge. Herein, we designed a bifunctional catalyst composed of hydrophobic FeNa@Si‐c and HZSM‐5 zeolite, which exhibited a low CO2 selectivity of 14.3 % at 49.8 % CO conversion, with a high selectivity of 62.5 % for gasoline in total products. Molecular dynamic simulations and model experiments revealed that the diffusion of water molecules through hydrophilic catalyst was bidirectional, while the diffusion through hydrophobic catalyst was unidirectional, which were crucial to tune the water‐gas shift reaction and control CO2 formation. This work provides a new fundamental understanding about the function of hydrophobic modification of catalysts in syngas conversion. [ABSTRACT FROM AUTHOR]

Although considerable efforts towards directly converting syngas to liquid fuels through Fischer–Tropsch synthesis have been made, developing catalysts with low CO2 selectivity for the synthesis of high‐quality gasoline remains a big challenge. Herein, we designed a bifunctional catalyst composed of hydrophobic FeNa@Si‐c and HZSM‐5 zeolite, which exhibited a low CO2 selectivity of 14.3 % at 49.8 % CO conversion, with a high selectivity of 62.5 % for gasoline in total products. Molecular dynamic simulations and model experiments revealed that the diffusion of water molecules through hydrophilic catalyst was bidirectional, while the diffusion through hydrophobic catalyst was unidirectional, which were crucial to tune the water‐gas shift reaction and control CO2 formation. This work provides a new fundamental understanding about the function of hydrophobic modification of catalysts in syngas conversion. [ABSTRACT FROM AUTHOR]

BACKGROUND: 4‐Hydroxyphenylpyruvate dioxygenase (HPPD) herbicides control broadleaf and gramineous weeds with better crop safety for corn, sorghum and wheat. Multiple screening models in silico have been established to obtain novel lead compounds as HPPD inhibition herbicides. RESULTS: Topomer comparative molecular field analysis (CoMFA) combined with topomer search technology and Bayesian, genetic approximation functions (GFA) and multiple linear regression (MLR) models generated by calculating different descriptors were constructed for the quinazolindione derivatives of HPPD inhibitors. The coefficient of determination (r2) of topomer CoMFA, MLR and GFA were 0.975, 0.970 and 0.968, respectively; all the models established displayed excellent accuracy and high predictive capacity. Five compounds with potential HPPD inhibition were obtained via screening fragment library combined with the validation of the above models and molecular docking studies. After molecular dynamics (MD) validation and absorption, distribution, metabolism, excretion and toxicity (ADMET) prediction, the compound 2‐(2‐amino‐4‐(4H‐1,2,4‐triazol‐4‐yl) benzoyl)‐3‐hydroxycyclohex‐2‐en‐1‐one not only exhibited stable interactions with the protein but also high solubility and low toxicity, and has potential as a novel HPPD inhibition herbicide. CONCLUSION: In this study, five compounds were obtained through multiple quantitative structure–activity relationship screening. Molecular docking and MD experiments showed that the constructed approach had good screening ability for HPPD inhibitors. This work provided molecular structural information for developing novel, highly efficient and low‐toxicity HPPD inhibitors. © 2023 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Summary: Hereditary factor VII (FVII) deficiency is a rare recessive bleeding disorder with an estimated prevalence of 1/500 000. We had investigated 50 unrelated Chinese patients with FVII deficiency and identified, in total, 25 mutations, including 18 missense mutations and 5 splicing mutations, on the F7 gene. The nucleotide transition c.1224T>G (p.His408Gln) in exon 9 constitutes a hotspot of mutation, with 19 patients harbouring this genetic variance. Few patients were homozygous or compound heterozygous for deleterious mutations, such as non‐sense mutations, large insertion or deletions, indicating that complete deficiency of FVII may not be compatible with life. The eight novel mutations identified in the study, including one small deletion (p.Glu49GlyfsTer101), three type I missense mutations, p.Cys238Phe, p.Gly420Asp, p.Ala252Val and four type II missense mutations, p.Val336Met, p.Ser342Gly, p.Gly432Ser and p.Ile213Asn, were further analysed by in vitro expression and functional studies. The laboratory phenotype and structural analysis confirmed the functional consequence of p.Ile213Asn mutation involving cleavage and activation site. The molecular dynamic simulations and binding energy calculations along with functional probing of p.Gly432Ser mutation revealed the critical role of residue Gly432 in the binding between activated factor VII (factor VIIa) and tissue factor. [ABSTRACT FROM AUTHOR]

Eight derivatives of benzyloxy‐derived halogenated chalcones (BB1‐BB8) were synthesized and tested for their ability to inhibit monoamine oxidases (MAOs). MAO‐A was less efficiently inhibited by all compounds than MAO‐B. Additionally, the majority of the compounds displayed significant MAO‐B inhibitory activities at 1 μM with residual activities of less than 50%. With an IC50 value of 0.062 μM, compound BB4 was the most effective in inhibiting MAO‐B, followed by compound BB2 (IC50 = 0.093 μM). The lead molecules showed good activity than the reference MAO‐B inhibitors (Lazabemide IC50 = 0.11 μM and Pargyline Pargyline IC50 = 0.14). The high selectivity index (SI) values for MAO‐B were observed in compounds BB2 and BB4 (430.108 and 645.161, respectively). Kinetics and reversibility experiments revealed that BB2 and BB4 were reversible competitive MAO‐B inhibitors with Ki values of 0.030 ± 0.014 and 0.011 ± 0.005 μM, respectively. Swiss target prediction confirmed the high probability in the targets of MAO‐B for both compounds. Hypothetical binding mode revealed that the BB2 or BB4 is similarly oriented to the binding cavity of MAO‐B. Based on the modelling results, BB4 showed a stable confirmation during the dynamic simulation. From these results, it was concluded that BB2 and BB4 were potent selective reversible MAO‐B inhibitors and they can be considered drug candidates for treating related neurodegenerative diseases such as Parkinson's disease. [ABSTRACT FROM AUTHOR]

Nylon hydrolase (NylC), a member of the N‐terminal nucleophile (Ntn) hydrolase superfamily, is responsible for the degradation of various aliphatic nylons, including nylon‐6 and nylon‐66. NylC is initially expressed as an inactive precursor (36 kDa), but the precursor is autocatalytically cleaved at Asn266/Thr267 to generate an active enzyme composed of 27 and 9 kDa subunits. We isolated various mutants with amino acid changes at the catalytic centre. X‐ray crystallographic analysis revealed that the NylC precursor forms a doughnut‐shaped quaternary structure composed of four monomers (molecules A‐D) with D2 symmetry. Catalytic residues in the precursor are covered by loop regions at the A/B interface (equivalent to the C/D interface). However, the catalytic residues are exposed to the solvent environment through autocleavage followed by movements of the loop regions. T267A, D306A and D308A mutations resulted in a complete loss of autocleavage. By contrast, in the T267S mutant, autocleavage proceeded slowly at a constant reaction rate (k = 2.8 × 10−5 s−1) until complete conversion, but the reaction was inhibited by K189A and N219A mutations. Based on the crystallographic and molecular dynamic simulation analyses, we concluded that the Asp308‐Asp306‐Thr267 triad, resembling the Glu‐Ser‐Ser triad conserved in Ntn‐hydrolase family enzymes, is responsible for autocleavage and that hydrogen‐bonding networks connecting Thr267 with Lys189 and Asn219 are required for increasing the nucleophilicity of Thr267‐OH in both the water accessible and water inaccessible systems. Furthermore, we determined that NylC employs the Asp308‐Asp306‐Thr267 triad as catalytic residues for substrate hydrolysis, but the reaction requires Lys189 and Tyr146 as additional catalytic/substrate‐binding residues specific for nylon hydrolysis. [ABSTRACT FROM AUTHOR]

2D transition metal dichalcogenides (TMDs) have significant research interests in various novel applications due to their intriguing physicochemical properties. Notably, one of the 2D TMDs, SnS2, has superior chemiresistive sensing properties, including a planar crystal structure, a large surface‐to‐volume ratio, and a low electronic noise. However, the long‐term stability of SnS2 in humid conditions remains a critical shortcoming towards a significant degradation of sensitivity. Herein, it is demonstrated that the subsequent self‐assembly of zeolite imidazolate framework (ZIF‐8) can be achieved in situ growing on SnS2 nanoflakes as the homogeneous porous materials. ZIF‐8 layer on SnS2 allows the selective diffusion of target gas species, while effectively preventing the SnS2 from severe oxidative degradation. Molecular modeling such as molecular dynamic simulation and DFT calculation, further supports the mechanism of sensing stability and selectivity. From the results, the in situ grown ZIF‐8 porous membrane on 2D materials corroborates the generalizable strategy for durable and reliable high‐performance electronic applications of 2D materials. [ABSTRACT FROM AUTHOR]

Background: ECEL1 has been presented as a causal gene of an autosomal recessive form distal arthrogryposis (DA) which affects the distal joints. The present study focused on bioinformatic analysis of a novel mutation in ECEL1, c.535A>G (p. Lys179Glu), which was reported in a family with 2 affected boys and fetus through prenatal diagnosis. Methods: Whole‐exome sequencing data analyzed followed by molecular dynamic (MD) simulation of native ECEL1 protein and mutant structures using GROMACS software. One variant c.535A>G, p. Lys179Glu (homozygous) on gene ECEL1 has been detected in proband which was validated in all family members through Sanger sequencing. Results: We demonstrated remarkable constructional differences by MD simulation between wild‐type and novel mutant of ECEL1 gene. The reason for the lack of the Zn ion binding in mutation in the ECEL1 protein has been identified by average atomic distance and SMD analysis among the wild‐type and mutant. Conclusion: Overall, in this study, we present knowledge of the effect of the studied variant on the ECEL1 protein leading to neurodegenerative disorder in humans. This work may hopefully be supplementary to classical molecular dynamics to dissolve the mutational effects of cofactor‐dependent protein. [ABSTRACT FROM AUTHOR]

In the process of bioethanol production, more stable and active cellulase in high temperature condition is required. In this study, syringic acid was applied in cellulase hydrolysis system. At 70°C, TvEG3 activity increased 201.36%, CtBglA activity decreased 72.79% by syringic acid. With syringic acid assisting, TvEG3 thermostability was improved, CtBglA thermostability was reduced. Syringic acid scarcely affected CtCBH. In hydrolysis system with the cellulases containing TvEG3, CtCBH, and CtBglA, the reducing sugar yield improved by 28.37% with syringic acid assisting. With the molecular dynamic simulation in syringic acid system, the backbone root‐mean‐square deviation (RMSD) and the residue root‐mean‐square fluctuation (RMSF) of TvEG3, CtCBH reduced, while the RMSD and RMSF of CtBglA increased. The reduction in the number of secondary structures, especially α‐helix, caused the structure of CtBglA in the presence of syringic acid to collapse at high temperature. More secondary structures in TvEG3 and more α‐helix in CtCBH in the presence of syringic acid make them more stable at high temperatures. These means syringic acid can stabilize TvEG3 and CtCBH structure, destabilize CtBglA structure at high temperature. In summary, this study not only provides insight into cellulase hydrolysis at high temperature with syringic acid assisting but also demonstrates the promoting mechanism of syringic acid. [ABSTRACT FROM AUTHOR]

We simulated the rupture dynamics and ground motion of the 1850 Xichang, China, earthquake on the Zemuhe fault, which consists of the Lijinbao segment, the Dajing segment, the Chechejie segment, and the Songxin segment, with the curved grid finite‐difference method, and compared the simulation results with the field observed data and written records inferred data. We focused on the rupture extent of this earthquake and the effects of the maximum principal stress azimuth and nucleation location on the rupture process and the corresponding damage distribution. Numerical simulation results suggest that the regional maximum principal stress orientation that surrounds the Zemuhe fault was approximately N55°W, which is identical with the azimuth from the stress relief experiment in the neighboring area. Our simulations further imply that the nucleation location is under Lanbiluo. The simulation of this preferred nucleation location model suggests that the rupture propagated through the entire Dajing segment and the Chechejie segment, and the rupture gradually arrested at shallow depths after it transferred to the Lijinbao segment and the Songxin segment. Moreover, the simulation suggests that the rupture on the Chechejie segment was initiated at the surface and then mainly propagated downward due to the free surface effect. In addition, the Xichang earthquake may have exhibited a low rupture velocity on the Dajing segment. Furthermore, our simulation results emphasize the importance of the stepover width in the earthquake dynamics. Plain Language Summary: The 1850 Xichang earthquake occurred on the nonplanar Zemuhe fault. We used physics‐based computer simulations of the rupture process to investigate the rupture length and source location of this earthquake. We found that the regional stress direction and magnitude are important to the simulation results. We also found that this earthquake mainly propagates through two segments of the Zemuhe fault (five segments in total) and the source location is approximately under Lanbiluo at a depth of 10 km. Moreover, our simulation implies that the earthquake rupture directivity has a strong effect on the surface damage distribution of the research area. Key Points: We simulate the dynamic rupture and ground motion of the 1850 Xichang, China, earthquakeThe earthquake rupture area covers the entire Dajing and Chechejie segments, and part of the Lijinbao and Songxin segmentsNucleation location, stepover width, and free surface play important roles in the dynamic rupture process and slip distribution [ABSTRACT FROM AUTHOR]