Energetic Parameters Research Articles

Left ventricular flow dynamics and energetics derived from 4D flow CMR in patients with low gradient severe aortic stenosis

Abstract Background Up to 40% of patients with severe aortic stenosis (SAS) determined by current guidelines present with discordant Doppler echocardiography findings and demonstrate divergent prognosis. Differentiation of true SAS who generally benefits from aortic valve intervention among this subset of patients is important albeit challenging for clinical management. Purpose Left ventricular (LV) 3-dimentional flow characterization was analyzed to illustrate altered intracardiac hemodynamics in different types of low gradient SAS and to investigate its application for the identification of true SAS in comparison with LV stroke volume index (LVSVI) and transaortic flow rate. Methods Four-dimensional flow cardiovascular magnetic resonance (4D flow CMR) was performed in 126 patients with low gradient SAS and 30 age- and gender-matched controls. All patients were categorized into 3 groups according to left ventricular ejection fraction (LVEF) and LVSVI as follows: classical low-flow low-gradient (CLFLG, n=37), paradoxical low-flow low-gradient (PLFLG, n=41), and normal-flow low-gradient (NFLG, n=48). Left ventricular flow was partitioned into 4 components: direct flow, retained inflow, delayed ejection flow, and residual volume. Average kinetic energetic parameters indexed to end-diastolic volume (KEiEDV) throughout the systolic phase were analyzed. Results Patients with CLFLG and PLFLG SAS had reduced LV direct flow proportion (CLFLG vs. control: 10±5% vs. 35±5%, P<0.001; PLFLG vs. control: 29±6% vs. 35±5%, P<0.001, Figure 1) and systolic ejection-flow KEiEDV (CLFLG vs. control: median, 5.3μJ/ml vs 8.7μJ/ml, P<0.001; PLFLG vs. control: median, 6.0μJ/ml vs. 8.7μJ/ml) compared with controls. Reduced systolic ejection-flow KEiEDV correlated with decreased LVSVI (R=0.47, P<0.001) and transaortic flow rate (R=0.72, P<0.001). Among 126 patients in the study cohort, 74 (59%) were determined as true SAS according to standardized criteria based on flow-independent parameters and demonstrated elevated systolic ejection-flow KEiEDV than patients with pseudo-SAS (median, 6.5μJ/ml vs 5.6μJ/ml, P<0.001). Systolic ejection-flow KEiEDV≥6.1μJ/ml demonstrated an optimal positive predictive value of 90% for distinguishing true SAS from pseudo-SAS among patients with low gradient SAS (Figure 2). Conclusion Alterations in LV flow components and kinetic energy were associated with the presence and type of low gradient SAS. LV systolic outflow energetic markers responsible for aortic valve opening could aid the evaluation of AS severity with Doppler-based parameters.Comparison of LV flow componentsROC analysis for discriminating true SAS

Innovative use of depth data to estimate energy intake and expenditure in Adélie penguins.

Energy governs species' life histories and pace of living, requiring individuals to make trade-offs. However, measuring energetic parameters in the wild is challenging, often resulting in data collected from heterogeneous sources. This complicates comprehensive analysis and hampers transferability within and across case studies. We present a novel framework, combining information obtained from eco-physiology and biologging techniques, to estimate both energy expended and acquired on 48 Adélie penguins (Pygoscelis adeliae) during the chick-rearing stage. We employ the machine learning algorithm random forest (RF) to predict accelerometry-derived metrics for feeding behaviour using depth data (our proxy for energy acquisition). We also build a time-activity model calibrated with doubly labelled water data to estimate energy expenditure. Using depth-derived time spent diving and amount of vertical movement in the sub-surface phase, we accurately predict energy expenditure (R2=0.68, RMSE=344.67). Movement metrics derived from the RF algorithm deployed on depth data were able to accurately (accuracy=0.82) detect the same feeding behaviour predicted from accelerometry. The RF predicted accelerometry-estimated time spent feeding more accurately (R2=0.81) compared to historical proxies like number of undulations (R2=0.51) or dive bottom duration (R2=0.31). The proposed framework is accurate, reliable, and simple to implement on data from biologging technology widely-used on marine species. It enables coupling energy intake and expenditure, which is crucial to further assess individual trade-offs. Our work allows us to revisit historical data, to study how long-term environmental changes affect animals' energetics.

In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations

Mammalian target of rapamycin complex 1 (mTORC1) is an important and promising alternative biological target for the treatment of different types of cancer including breast, lung and renal cell carcinoma. This study contributed to the development of mathematical models highlighting the quantitative structure-activity relationship of a series of piperazine derivatives reported as mTORC1 inhibitors. Various molecular descriptors were calculated using Gaussian 09, Chemsketch, and ChemOffice software. The density funcional theory (DFT) method at the level B3LYP/6-31G+(d, p) was applied to determine the structural, electronic and energetic parameters associated with the studied molecules. The predictive ability of the built models, which is obtained by two methods (MLR and MNLR), showed that the built models are statistically significant. The QSAR modeling results revealed that the six molecular descriptors of lowest unoccupied molecular orbital energy (ELUMO), electrophilicity index (ω), molar refractivity (MR), aqueous solubility (Log S), topological polar surface area (PSA), and refractive index (n) significantly correlated to the biological inhibitory activity of piperazine derivatives. Using QSAR models and in silico pharmacokinetic profiles predictions, five new candidate compounds are selected as potential inhibitors against cancer.

Physicochemical, steric, and energetic characterization of kaolinite based silicate nano-sheets as potential adsorbents for safranin basic dye: effect of exfoliation reagent and techniques.

Kaolinite was subjected to advanced exfoliation processes to form separated nano-silicate sheets (EXK) with enhanced physicochemical properties as adsorbents. This involved the incorporation of different exfoliating agents, urea (U/EXK), KNO3 (N/EXK), and CTAB (C/EXK), highlighting their impacts on their textural and surficial properties as adsorbents for safranin dye. The applied characterization techniques confirmed the higher exfoliating degree of C/EXK, followed by N/EXK and U/EXK. This appeared significantly in the determined surface area (55.7m2/g (C/EXK), 36.7m2/g (U/EXK), and 47.1m2/g (N/EXK)) and adsorption performances. The C/EXK structure displayed a better safranin uptake capacity (273.2mg/g) than N/EXK (231mg/g) and U/EXK (178.4mg/g). Beside the remarkable differences in textural properties, the advanced mathematical modeling and the corresponding steric and energetic parameters illustrate the mentioned uptake properties. The interface of C/EXK is highly saturated by active uptake sites (Nm = 158.8mg/g) as compared to N/EXK (109.3mg/g) and U/EXK (93.4mg/g), which is in agreement with the characterization findings and the expected higher exposure of siloxane groups. Each of these sites can be filled with four dye molecules using C/EXK and N/EXK, which implies the vertical orientation of these adsorbed ions and the effective operation of multi-molecular mechanisms. The energetic (ΔE < 40kJ/mol) and thermodynamic investigations indicate the spontaneous, physical, and exothermic uptake of safranin molecules by EXK particulates. These mechanisms might involve dipole bonding (2-29kJ/mol), electrostatic attraction (2-50kJ/mol), van der Waals forces (4-10kJ/mol), and hydrogen bonding (<30kJ/mol).

A statistical physics-based methodology for evaluating the efficiency of an adsorption refrigeration cycle using C3H2F4/Maxsorb III

Recently, the statistical physics modeling found a great success in the description of various aspects of adsorption phenomena such as olfaction, depollution, and photovoltaic processes. Therefore, we attempted here to apply this treatment in the domain of refrigeration by an adsorption/ desorption process cycle, using the grand canonical formalism of the statistical physics as a working tool. So, for this study, four advanced equations based on statistical physics treatment are used to clarify the adsorption process at molecular level and define its physico-chemical parameters for refrigeration applications. Our results showed that the double layer model with two energies provides useful details concerning this phenomenon by determining the number of captured HFO-1234ze (E) (C3H2F4) molecules per site nAM, the density of receptor site Drs, the adsorption quantity at saturation N a sat and two energetic parameters Phs1 and Phs2. The steric results revealed that the adsorbed C3H2F4 molecules tended towards a parallel position when the temperature increased. Evaluations of the adsorption energies and enthalpy values indicated that the anchoring process is exothermic and of a physisorption nature. In order to improve the thermodynamic efficiency, the coefficient of performance was calculated by analyzing changes in thermodynamic functions, giving a value of 0.58 for the C3H2F4 / Maxsorb III. Also, the COP value can be enhanced by using the same adsorbate with high compressibility to minimize the machine size but changing the present adsorbent by activated carbon derived from biomass such as: Waste Palm Trunk (WPT-AC) and Mangrove wood (M−AC).

Trade-offs and thermodynamics of energy-relay proofreading.

Biological processes that are able to discriminate between different molecules consume energy and dissipate heat, using a mechanism known as proofreading. In this work, we thoroughly analyse the thermodynamic properties of one of the most important proofreading mechanisms, namely Hopfield's energy-relay proofreading. We discover several trade-off relations and scaling laws between several kinetic and thermodynamic observables. These trade-off relations are obtained both analytically and numerically through Pareto optimal fronts. We show that the scheme is able to operate in three distinct regimes: an energy-relay regime, a mixed relay-Michaelis-Menten (MM) regime and a Michaelis-Menten regime, depending on the kinetic and energetic parameters that tune transitions between states. The mixed regime features a dynamical phase transition in the error-entropy production Pareto trade-off, while the pure energy-relay regime contains a region where this type of proofreading energetically outperforms standard kinetic proofreading.

Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices

Hydrazone incorporating oxime nucleus and its Ni2+, Mn2+, Zn2+ and UO22+ metallic chelates have been prepared and completely characterized by different spectral, theoretical, and analytical techniques including NMR, FT-IR, mass, and EAS spectroscopy. The finding denoted that the Hydrazone ligand bonded as a dibasic tridentate chelator via deprotonated oximato nitrogen, enol carbonyl oxygen and hydrazono azomethine nitrogen atoms resultant in octahedral geometry for Ni2+, Mn2+, Zn2+ and UO22+. Theoretical studies by DFT/B3LYP/LANLDZ together with dipole moment, geometrical optimization, energetic parameters, and energy gap (HOMO–LUMO) were employed to support the geometrical structure of the synthetics. Additionally, these complexes were prepared in the form of thin film onto cleaned glass substrate by spin-coating technique. The values of the optical band gap (Eg) and film index of refraction (n) have been determined by many different methods. It was found that the hydrazone-oxime (OBBH2) film has the highest value of Eg (eV) where the UOBB complex film has the smallest value of Eg (2.56 eV). The latter is very close to the Eg value of ZnSe (2.58 eV). The refractive index changes with wavelengths show normal dispersion which is well discussed in terms of Sellmeier's dispersion model. Also, the nonlinear optical parameters viz. the first (χ(1)) and third (χ(3)) orders of nonlinear optical susceptibilities and the non-linear index of refraction (n2) have been studied. The complex dielectric constant (ε⌣=εr+iεi)), conductivity (σ⌣=σr+iσi), sheet resistance (Rs), and thermal have been investigated over the whole spectral range. According to the results of χ(1), χ(3) and n2 the complex films under study are candidates to be used in optical switching gadgets, optical modulators, and optical signal processing.

Exploring the Recognition Mechanism of Surfactant-Cyclodextrin Complex Formation: Insights from SPR Studies on Temperature and Ionic Liquid Influence.

This study examines the kinetics and thermodynamics of the inclusion complex (IC) formation between sodium dodecylbenzenesulfonate (SDBS) and amine-modified β-cyclodextrin (βCD-NH2) using surface plasmon resonance (SPR) and theoretical analysis. We determined a binding constant of 103 L mol-1 for the thermodynamically stable complex ([βCD-NH2/SDBS]°) within the temperature range of 285.2-301.2 K. The thermodynamic analysis revealed a transition from entropy-driven to enthalpy-driven behavior with increasing temperature. The rate constant for IC formation was approximately 102 M-1 s-1, with the residence time decreasing from 14.08 s at 285.2 K to 6.13 s at 301.2 K. We observed the formation of an activated complex ([βCD-NH2/SDBS]‡), with energetic parameters indicating temperature dependence. At 285.2 K, the activated enthalpy change was positive, while at 301.2 K, it was negative. The dissociation energetic parameters remained temperature-independent. Additionally, increasing concentrations of the ionic liquid 1-butyl-3-methylimidazolium chloride influenced the SDBS tail's conformation and penetration into the βCD-NH2 cavity at the activated state. These findings provide insights into the complexation mechanism and the effects of the temperature and ionic liquids on IC formation.

Crystallographic Dependence of Field Evaporation Energy Barrier in Metals Using Field Evaporation Energy Loss Spectroscopy Mapping.

Atom probe tomography data are composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local chemical information readily available. In this study, we use a data processing technique referred to as field evaporation energy loss spectroscopy (FEELS), which analyzes the tails of mass peaks. FEELS was used to extract critical energetic parameters that are related to the activation energy for atoms to escape from the surface under intense electrostatic field and dependent of the path followed by the departing atoms. We focused our study on pure face-centered cubic metals. We demonstrate that the energetic parameters can be mapped in two-dimensional with nanometric resolution. A dependence on the considered crystallographic planes is observed, with sets of planes of low Miller indices showing a lower sensitivity to the field. The temperature is also an important parameter in particular for aluminum, which we attribute to an energetic transition between two paths of field evaporation between 25 and 60 K close to (002) pole. This paper shows that the information that can be retrieved from the measured energy loss of surface atoms is important both experimentally and theoretically.

Synergetic studies on the thermochemical activation and polyaniline integration on the adsorption properties of natural coal for chlorpyrifos pesticide: steric and energetic studies

Three types of synthetic coal-derived adsorbents were characterized as potential enhanced structurers during the removal of chlorpyrifos pesticide. The raw coal (CA) was activated into porous graphitic carbon (AC), and both CA and AC were blended with polyaniline polymers (PANI/CA and PANI/AC) forming two advanced composites. The adsorption performances of the modified structures in comparison with CA were evaluated based on both the steric and energetic parameters of the applied advanced isotherm model (the monolayer model of one energy). The uptake performances reflected higher capacities for the PANI hybridized form (235.8 mg/g (PANI/CA) and 309.75 mg/g (PANI/AC) as compared to AC (156.9 mg/g) and raw coal (135.8 mg/g). This signifies the impact of activation step and PANI blending on the surface and textural properties of coal. The steric investigation determined the saturation of the coal surface with extra active sites after the activation step (Nm(AC) = 62.05 mg/g) and the PANI integration (Nm(PANI/CA) = 113.5 mg/g and Nm(PANI/AC) = 169.7 mg/g) as compared to raw coal (Nm(CA) = 39.6 mg/g). This illustrated the reported uptake efficiencies of the modified samples, which can be attributed to the enhancement in the surface area and the incorporation of additional chemical groups. The results also reflect that each site can be loaded with 3–4 molecules of chlorpyrifos, which are arranged vertically and adsorbed by multi-molecular mechanisms. The energetic studies (< 40 kJ/mol) suggested the physical uptake of pesticide molecules by dipole bonding and hydrogen bonding processes. The thermodynamic functions donate the exothermic properties of 47reactions that occur spontaneously.

Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom

The geometrical and stability properties of Ru-doped silver clusters (AgnRu with n = 1–13) are investigated by density functional theory (DFT) calculations. The results show that the Ru dopant adopts central positions in the lowest-energy structures of AgnRu clusters. The most stable structures found are planar and curved for n = 3–6, while for n = 6 onward the structures follow a pentagonal growth pattern. Interestingly for n = 10, we found a cage structure with fulfills the 18 electron rule. The relative stability of the clusters is further evaluated through energetic parameters such as ionization energy, electron affinity, second order energy difference and HOMO–LUMO gap. The results show that the most stable structures in this series are Ag3Ru, Ag6Ru and Ag10Ru, as supported by electronic structure analyses. The plausible formation of the Ag10Ru cluster as a superatomic species is rationalized with 1.64 eV of HOMO–LUMO gap and 6.23 eV of adiabatic ionization energy.

Experimental and Mathematical Investigation of Hydrogen Absorption in LaNi5 and La0.7Ce0.1Ga0.3Ni5 Compounds

In the present study, the hydrogen-absorption properties of the LaNi5 and the La0.7Ce0.1Ga0.3Ni5 compounds were determined and compared. This work is therefore divided into two parts: an experimental part that presents and discusses the kinetics and isotherms of hydrogen absorption in the two compounds at two different temperatures (298 K and 318 K). In addition, the temperature variations inside the hydride bed were determined. In the second section, the experimental isotherms were compared to a numerical model processed using statistical physics. Following that, thanks to the perfect agreement between the experimental data and the proposed model, the stereographic and energetic parameters associated with the hydrogen absorption reaction, such as the number of hydrogen atoms per receptor site (n1, n2), the densities of the sites (Nm1, Nm2), the half-saturation pressures (P1, P2) and the absorption energies (ΔE1, ΔE2) for each receptor site, were calculated. All of these parameters are acquired by making numerical adjustments to the experimental data. Thermodynamic functions, such as internal energy and Gibbs energy, which regulate the absorption process, were then identified using these parameters. For both compounds, all of the aforementioned were compared and discussed in relation to initial temperature and pressure. The results demonstrated that the hydrogen-storage properties in LaNi5 are enhanced by more than 30% of stored mass and kinetics when Ce and Ga are substituted at the La sites.

Is There an Adduct of Pyridine N-Oxide and Boron Trifluoride in the Gaseous State? Gas Electron Diffraction vs Mass Spectrometry.

A study of saturated vapor over the pyridine N-oxide-boron trifluoride (PyO-BF3) adduct was carried out at T = 448(5) K by a synchronous gas electron diffraction/mass spectrometry (GED/MS) experiment. Due to the absence of ions in the mass spectrum, indicating the presence of a structure with an O-B dative bond, several models of vapor composition were tested by the GED method. It was found that the dominant molecular form (up to 100%) in vapor is the PyO-BF3 adduct. Using the DFT/M06-2X/aug-cc-pVTZ method, geometric optimization of the molecular ion [PyO-BF3]+ was carried out, which showed its intrinsic instability and dissociation into a [PyO]+ cation and a BF3 molecule. This study certainly demonstrates the significant advantage of the GED method to determine the qualitative and quantitative gas-phase composition of dative-bonded adducts and other noncovalent complexes as well, whereas the interpretation of mass spectra may be ambiguous due to the possible intrinsic instability of ions containing a dative bond. The nature of the O-B bond is discussed in terms of the natural bond orbitals (NBOs) and the quantum theory of atoms in molecules (QTAIM). A comparison of structural and energetic parameters for PyO-BF3 and the previously studied BF3 adducts allows the theoretical comprehension of the nature of the O-B bond to be extended and to explain the different thermal stabilities of these compounds.

Synergetic studies on the nitrogen functionalization and polyaniline hybridization on the uptake performances of acephate pesticides by raw coal: Steric and energetic studies

Three forms of modified coal-based adsorbents were developed and characterized as potential enhanced structurers during the removal of acephate pesticide. The raw coal (CA) was oxidized by nitric acid, forming nitrogen functionalized coal (N.CA), and both CA and N.CA were hybridized with polyaniline polymers (PANI/CA and PANI/N.CA). The adsorption performances of the modified structures in comparison with CA were evaluated based on both the steric and energetic parameters of the applied advanced isotherm model (the monolayer model of one energy). The uptake performances reflected higher capacities for the PANI hybridized form (261.9 mg/g (PANI/CA) and 316.6 mg/g (PANI/N.CA) as compared to N.CA (232.3 mg/g) and raw coal (201.2 mg/g). This signifies the impact of nitrogen functionalization and PANI hybridization on the surface properties of coal. The steric investigation determined the saturation of the coal surface with extra active sites after the nitric acid treatment (Nm (N.CA) = 103.5 mg/g) and the PANI hybridization (Nm (PANI/CA) = 119.07 mg/g and Nm (PANI/N.CA) = 146.4 mg/g) as compared to raw coal (Nm (CA) = 81.9 mg/g). This illustrated the reported uptake efficiencies of the modified samples, which can be attributed to the enhancement in the surface area (5.4 m2/g (CA), 18.3 m2/g (N.CA), 27.7 m2/g (PANI/CA), and 36.2 m2/g (PANI/N.CA)) and the incorporation of additional chemical groups (NO, C-N, and N-H). The results also reflect that each site can be loaded with three molecules of acephate, which are arranged vertically and adsorbed by multi-molecular mechanisms. The energetic studies (<40 kJ/mol) suggested the physical uptake of pesticide molecules by dipole bonding and hydrogen bonding processes. The thermodynamic functions reflect the exothermic properties of reactions that occur spontaneously.

Theoretical Investigations on Free Energy of Binding Cilostazol with Different Cyclodextrins as Complex for Selective PDE3 Inhibition.

Cilostazol is a phosphodiesterase III inhibitor characterized by poor solubility. This limitation can be overcome by using a drug carrier capable of delivering the drug to the target site. Cyclodextrins are essential as drug carriers because of their outstanding complexation abilities and their capacity to improve drug bioavailability. This study comprises two stages: The first involves verifying different cyclodextrins and their complexation abilities towards cilostazol. This was accomplished using molecular docking simulations (MDS) and density functional theory (DFT). Both techniques indicate that the largest Sulfobutyl Ether-β-Cyclodextrin forms the most stable complex with cilostazol. Additionally, other important parameters of the complex are described, including binding sites, dominant interactions, and thermodynamic parameters such as complexation enthalpy, Gibbs free energy, and Gibbs free energy of solvation. The second stage involves a binding study between cilostazol and Phosphodiesterse3 (PDE3). This study was conducted using molecular docking simulations, and the most important energetic parameters are detailed. This is the first such report, and we believe that the results of our predictions will pave the way for future drug development efforts using cyclodextrin-cilostazol complexes as potential therapeutics.

Mild hyperbaric oxygen exposure protects heart during ischemia/reperfusion and affects vascular relaxation.

Mild hyperbaric oxygen therapy (mHBOT) is an adjuvant therapy used in conditions where tissue oxygenation is reduced and is implemented using pressures less than 1.5 ATA and 100% O2 (instead of the classical HBOT at 1.9-3 ATA) which results in cheaper, easier to implement, and equally effective. mHBOT is offered for wellness and beauty and as an anti-aging strategy, in spite of the absence of studies on the cardiovascular system. Consequently, we investigated the impact of mHBOT on the cardiovascular system. Mechanical and energetic parameters of isolated heart submitted to ischemia/reperfusion injury and arterial contractile response from mHBOT-exposed rats were evaluated. In the heart, mHBOT increased pre-ischemic velocity of contraction and ischemic end-diastolic pressure and developed pressure and contractile economy during reperfusion. mHBOT decreased infarct size and increased the plasma nitrite levels. In the artery, mHBOT increased acetylcholine sensitivity. mHBOT protects the heart during ischemia/reperfusion and affects vascular relaxation.

Dissecting the vascular-cognitive nexus: energetic vs. conventional hemodynamic parameters.

Blood pressure or flow measurements have been associated withvascular health and cognitive function. We proposed that energetic hemodynamic parameters may provide a more nuanced understanding and stronger correlation with cognitive function, in comparisons with conventional aortic and carotid pressure and flow parameters. The study comprised 1858 participants, in whom we assessed cognitive function via MoCA method, and measured central aortic and carotid pressure and flow waveforms. In addition to various pressure and flow parameters, we calculated energetic hemodynamic parameters through integration of pressure multiplying flow with respect to time. Energetic hemodynamic parameters, particularly aortic and carotid mean and pulsatile energy and pulsatility index (PI), were significantly associated with MoCA score more than any aortic and carotid pressure and flow parameters, after adjusting for age, sex, education, depression score, heart rate, BMI, HDL-cholesterol, and glucose levels. MoCA exhibited a strong positive relationship with carotid mean energy (standardized beta = 0.053, P = 0.0253) and a negative relationship with carotid energy PI (standardized beta = -0.093, P = 0.0002), exceeding the association with all traditional pressure- or flow-based parameters. Aortic pressure reflection coefficient at the aorto-carotid junction was positively correlated with mean carotid energy and negatively correlated with PI. Aortic characteristic impedance positively correlated with carotid energy PI but not mean energy. Our research indicates that energetic hemodynamic parameters, particularly carotid mean energy and carotid energy PI, have a stronger association with MoCA scores than traditional pressure- or flow-based metrics. This correlation with cognitive function is notably influenced by the properties of the aorto-carotid interface.

Metabolic Profile of the Genome-Reduced Bacillus subtilis Strain IIG-Bs-27-39: An Attractive Chassis for Recombinant Protein Production.

The Gram-positive bacterium Bacillus subtilis is extensively used in the industry for the secretory production of proteins with commercial value. To further improve its performance, this microbe has been the subject of extensive genome engineering efforts, especially the removal of large genomic regions that are dispensable or even counterproductive. Here, we present the genome-reduced B. subtilis strain IIG-Bs-27-39, which was obtained through systematic deletion of mobile genetic elements, as well as genes for extracellular proteases, sporulation, flagella formation, and antibiotic production. Different from previously characterized genome-reduced B. subtilis strains, the IIG-Bs-27-39 strain was still able to grow on minimal media. We used this feature to benchmark strain IIG-Bs-27-39 against its parental strain 168 with respect to heterologous protein production and metabolic parameters during bioreactor cultivation. The IIG-Bs-27-39 strain presented superior secretion of difficult-to-produce staphylococcal antigens, as well as higher specific growth rates and biomass yields. At the metabolic level, changes in byproduct formation and internal amino acid pools were observed, whereas energetic parameters such as the ATP yield, ATP/ADP levels, and adenylate energy charge were comparable between the two strains. Intriguingly, we observed a significant increase in the total cellular NADPH level during all tested conditions and increases in the NAD+ and NADP(H) pools during protein production. This indicates that the IIG-Bs-27-39 strain has more energy available for anabolic processes and protein production, thereby providing a link between strain physiology and production performance. On this basis, we conclude that the genome-reduced strain IIG-Bs-27-39 represents an attractive chassis for future biotechnological applications.

Energetic hemodynamic parameters in the carotid artery as a strong predictor of cognitive impairment.

The difference in aortic and carotid impedance between younger and older people. In younger people, aortic compliance is greater than carotid impedance; hence, impedance mismatch occurs. As a result, not all pulsatile energy from the heart is transmitted to the carotid artery. In older people, aortic stiffness enhances transmission of pulsatile energy from the heart to the brain.

Evaluation and analysis of the adsorption mechanism of three emerging pharmaceutical pollutants on a phosphorised carbon-based adsorbent: Application of advanced analytical models to overcome the limitation of classical models

The double layer adsorption of sulfamethoxazole, ketoprofen and carbamazepine on a phosphorus carbon-based adsorbent was analyzed using statistical physics models. The objective of this research was to provide a physicochemical analysis of the adsorption mechanism of these organic compounds via the calculation of both steric and energetic parameters. Results showed that the adsorption mechanism of these pharmaceuticals was multimolecular where the presence of molecular aggregates (mainly dimers) could be expected in the aqueous solution. This adsorbent showed adsorption capacities at saturation from 15 to 36 mg/g for tested pharmaceutical molecules. The ketoprofen adsorption was exothermic, while the adsorption of sulfamethoxazole and carbamazepine was endothermic. The adsorption mechanism of these molecules involved physical interaction forces with interaction energies from 5.95 to 19.66 kJ/mol. These results contribute with insights on the adsorption mechanisms of pharmaceutical pollutants. The identification of molecular aggregates, the calculation of maximum adsorption capacities and the characterization of thermodynamic behavior provide crucial information for the understanding of these adsorption systems and to optimize their removal operating conditions. These findings have direct implications for wastewater treatment and environmental remediation associated with pharmaceutical pollution where advanced adsorption technologies are required.