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Estimates of the land area occupied by wind energy differ by orders of magnitude due to data scarcity and inconsistent methodology. We developed a method that combines machine learning-based imagery analysis and geographic information systems and examined the land area of 318 wind farms (15,871 turbines) in the U.S. portion of the Western Interconnection. We found that prior land use and human modification in the project area are critical for land-use efficiency and land transformation of wind projects. Projects developed in areas with little human modification have a land-use efficiency of 63.8 ± 8.9 W/m2 (mean ±95% confidence interval) and a land transformation of 0.24 ± 0.07 m2/MWh, while values for projects in areas with high human modification are 447 ± 49.4 W/m2 and 0.05 ± 0.01 m2/MWh, respectively. We show that land resources for wind can be quantified consistently with our replicable method, a method that obviates >99% of the workload using machine learning. To quantify the peripheral impact of a turbine, buffered geometry can be used as a proxy for measuring land resources and metrics when a large enough impact radius is assumed (e.g., >4 times the rotor diameter). Our analysis provides a necessary first step toward regionalized impact assessment and improved comparisons of energy alternatives.

The higher-order nonlinear Boussinesq type wave equation describes the propagation of small amplitude long capillary–gravity waves on the surface of shallow water. Mathematical physics, shallow water waves, fluid dynamics, and fluid movement are all examples of this model. To acquire exact solutions in the form of solitary wave and complex functions solutions, we use the m + 1 G ′ -expansion method. These results aid mathematicians and physicians in comprehending the model's physical phenomena. This approach may be employed on different models in order to generate whole new solutions for nonlinear PDEs encountered in mathematical physics. [ABSTRACT FROM AUTHOR]

Purpose: Nisin is a lantibiotic effective against Gram-positive microorganisms such as Streptococcus mutans. The study aimed to determine the effect of the addition of nisin to high-viscosity glass-ionomer cement (HVGIC) on its antibacterial activity, setting time, surface microhardness, and compressive strength. Methods: 1 and 3% w/w nisin were added to HVGIC before mixing. Unmodified HVGIC was the control. Agar disc diffusion, direct contact test, and scanning electron microscopy (SEM) analysis were used to evaluate antibacterial activity against S. mutans. Setting time, surface microhardness, and compressive strength were measured using Gilmore needle apparatus, digital microhardness tester, and universal testing machine, respectively. Statistical analysis included Student's t test, one-way ANOVA with Tamhane's post hoc test, and repeated-measures ANOVA. Results: As evidenced by the agar disc diffusion (p < 0.001), direct contact tests (p = 0.025), and SEM analysis of the S. mutans cell count and cell surface area (p = 0.049 and 0.003), 3% nisin had the strongest antibacterial activity. There was a dose-dependent increase in setting time (p = 0.005) and surface microhardness (p = 0.006), with no significant difference in compressive strength compared to control. Conclusion: The addition of 3% nisin to HVGIC enhances the antibacterial action against S. mutans and surface microhardness without adversely affecting setting time and compressive strength. [ABSTRACT FROM AUTHOR]

Aim: The primary aim was to evaluate the physicochemical and biological characteristics of pulp capping materials. Materials and Methods: The systematic review report adhered to the latest Preferred Reporting Items for Systematic Reviews and Meta-Analysis statements, and the protocol was pre-registered (CRD42023471030) in the PROSPERO database before its commencement. To retrieve relevant literature, electronic searches were conducted using the Medline and Google Scholar databases from January 2000, up to August 2023. The records obtained through our electronic search were managed using a specialized web application for systematic review screening, and data were extracted using a standardized form. The evaluation of potential bias within the studies employed the modified Consolidated Standards of Reporting Trials (CONSORT) checklist specifically designed for reporting in vitro dental material research. Results: The results revealed that out of 255 identified records, 16 studies were included. An analysis based on the modified CONSORT checklist identified a moderate risk of bias in the included studies, with compliance scores ranging from 50% to 70%. Studies scoring below 50% were omitted from the discussion because of a higher risk of bias. Conclusion: This study concludes that the physicochemical properties of resin-incorporated materials are better than those of calcium silicate cement (CSCs). However, the biological properties of CSCs are superior to those of resin-incorporated materials. [ABSTRACT FROM AUTHOR]

Laser and light therapies have revolutionized the field of cosmetic medicine because of their ability to treat a range of dermatological conditions safely and effectively. However, the theoretical principles underlying these modalities have often been overlooked. To explore the key principles of quantum mechanics and physics involved in laser and light therapy. We, a team of doctors who are quantum mechanics enthusiasts, discuss the concept of wave particle duality, wherein a photon can exist in two states simultaneously, allowing for its emission and absorption during laser and light therapy. Moreover, we examined the concepts of the Pauli exclusion principle, superposition, emission mechanism, and different reactions from the absorption of light energy by skin tissue. Although these concepts are not taught in medical schools, it would be interesting to understand them. Understanding the principles of quantum mechanics and physics is vital for optimizing the clinical outcomes of laser and light therapy. Combining these fundamental principles with empirical observations and clinical experience can enhance the efficacy and safety of laser- and light-based cosmetic interventions and pave the way for further advancements in this field.

In many applications, the investigation of traveling wave solutions is essential in obtaining an accurate description of the dynamical behavior of most physical phenomena. The exact solutions to nonlinear equations can provide more physical descriptions and insightful details for many problems of practical interest. This paper focuses on investigating the solitary wave solutions of the generalized Zakharov equations (GZEs) by using four integration algorithms, namely, the modified $ (g'/g^{2}) $-expansion method, the modified $ (g') $-expansion method, the generalized simple ($ w/g $)-expansion method, and the addendum to Kudryashov's method. The GZEs have been widely used to describe the propagation of Langmuir waves in the field of plasma physics. The efficiency and simplicity of these methods are evaluated based on their application to GZEs, which have yielded multiple new optical solitary wave solutions in the form of rational, trigonometric, and hyperbolic functions. By using a suitable wave transformation, the coupled nonlinear partial differential equations are converted into ordinary differential equations. The derived optical solutions are graphically depicted in $ 2 $D and $ 3 $D plots for some specific parameter values. The traveling wave solutions discovered in the current study constitute just one example of the desired solutions that may enable the exploration of the physical properties of many complex systems and could also contribute greatly to improving our understanding of many interesting natural phenomena that arise in different applications, including plasma physics, fluid mechanics, protein chemistry, wave propagation, and optical fibers.

In many applications, the investigation of traveling wave solutions is essential in obtaining an accurate description of the dynamical behavior of most physical phenomena. The exact solutions to nonlinear equations can provide more physical descriptions and insightful details for many problems of practical interest. This paper focuses on investigating the solitary wave solutions of the generalized Zakharov equations (GZEs) by using four integration algorithms, namely, the modified (g0=g²)- expansion method, the modified (g0)-expansion method, the generalized simple (w=g)-expansion method, and the addendum to Kudryashov's method. The GZEs have been widely used to describe the propagation of Langmuir waves in the field of plasma physics. The efficiency and simplicity of these methods are evaluated based on their application to GZEs, which have yielded multiple new optical solitary wave solutions in the form of rational, trigonometric, and hyperbolic functions. By using a suitable wave transformation, the coupled nonlinear partial differential equations are converted into ordinary differential equations. The derived optical solutions are graphically depicted in 2D and 3D plots for some specific parameter values. The traveling wave solutions discovered in the current study constitute just one example of the desired solutions that may enable the exploration of the physical properties of many complex systems and could also contribute greatly to improving our understanding of many interesting natural phenomena that arise in different applications, including plasma physics, fluid mechanics, protein chemistry, wave propagation, and optical fibers. [ABSTRACT FROM AUTHOR]

In our investigation, we've utilized an advanced computational technique, the modified exp - ϕ (ζ) -expansion method, to derive precise solitary wave solutions within the (2+1)–dimensional Ablowitz–Kaup–Newell–Segur (AKNS ) equation. These solutions, categorized by peak amplitudes, wave speeds, and widths, underscore the efficacy and reliability of our approach compared to conventional numerical methods. The significance of our study extends to practical applications of the (2+1)–dimensional AKNS equation in modeling various physical phenomena, from nonlinear optics to water waves and plasma physics. Our research, by precisely determining solitary wave solutions, not only deepens our comprehension of these phenomena but also establishes a robust basis for practical applications. [ABSTRACT FROM AUTHOR]

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Control and understanding of ensembles of skyrmions is important for realization of future technologies. In particular, the order-disorder transition associated with the 2D lattice of magnetic skyrmions can have significant implications for transport and other dynamic functionalities. To date, skyrmion ensembles have been primarily studied in bulk crystals, or as isolated skyrmions in thin film devices. Here, we investigate the condensation of the skyrmion phase at room temperature and zero field in a polar, van der Waals magnet. We demonstrate that we can engineer an ordered skyrmion crystal through structural confinement on the μm scale, showing control over this order-disorder transition on scales relevant for device applications.

In this study, we present a complete set of electron scattering cross-sections from 1-Methyl-5-Nitroimidazole (1M5NI) molecules for impact energies ranging from 0.1 to 1000 eV. This information is relevant to evaluate the potential role of 1M5NI as a molecular radiosensitizers. The total electron scattering cross-sections (TCS) that we previously measured with a magnetically confined electron transmission apparatus were considered as the reference values for the present analysis. Elastic scattering cross-sections were calculated by means of two different schemes: The Schwinger multichannel (SMC) method for the lower energies (below 15 eV) and the independent atom model-based screening-corrected additivity rule with interferences (IAM-SCARI) for higher energies (above 15 eV). The latter was also applied to calculate the total ionization cross-sections, which were complemented with experimental values of the induced cationic fragmentation by electron impact. Double differential ionization cross-sections were measured with a reaction microscope multi-particle coincidence spectrometer. Using a momentum imaging spectrometer, direct measurements of the anion fragment yields and kinetic energies by the dissociative electron attachment are also presented. Cross-sections for the other inelastic channels were derived with a self-consistent procedure by sampling their values at a given energy to ensure that the sum of the cross-sections of all the scattering processes available at that energy coincides with the corresponding TCS. This cross-section data set is ready to be used for modelling electron-induced radiation damage at the molecular level to biologically relevant media containing 1M5NI as a potential radiosensitizer. Nonetheless, a proper evaluation of its radiosensitizing effects would require further radiobiological experiments.

In civil, mechanical, and aerospace structures, full-field measurement has become necessary to estimate the precise location of precise damage and controlling purposes. Conventional full-field sensing requires dense installation of contact-based sensors, which is uneconomical and mostly impractical in a real-life scenario. Recent developments in computer vision-based measurement instruments have the ability to measure full-field responses, but implementation for long-term sensing could be impractical and sometimes uneconomical. To circumvent this issue, in this paper, we propose a technique to accurately estimate the full-field responses of the structural system from a few contact/non-contact sensors randomly placed on the system. We adopt the Compressive Sensing technique in the spatial domain to estimate the full-field spatial vibration profile from the few actual sensors placed on the structure for a particular time instant, and executing this procedure repeatedly for all the temporal instances will result in real-time estimation of full-field response. The basis function in the Compressive Sensing framework is obtained from the closed-form solution of the generalized partial differential equation of the system; hence, partial knowledge of the system/model dynamics is needed, which makes this framework physics-guided. The accuracy of reconstruction in the proposed full-field sensing method demonstrates significant potential in the domain of health monitoring and control of civil, mechanical, and aerospace engineering systems.

Force fields form the basis for classical molecular simulations, and their accuracy is crucial for the quality of, for instance, protein-ligand binding simulations in drug discovery. The huge diversity of small-molecule chemistry makes it a challenge to build and parameterize a suitable force field. The Open Force Field Initiative is a combined industry and academic consortium developing a state-of-the-art small-molecule force field. In this report, industry members of the consortium worked together to objectively evaluate the performance of the force fields (referred to here as OpenFF) produced by the initiative on a combined public and proprietary dataset of 19,653 relevant molecules selected from their internal research and compound collections. This evaluation was important because it was completely blind; at most partners, none of the molecules or data were used in force field development or testing prior to this work. We compare the Open Force Field "Sage" version 2.0.0 and "Parsley" version 1.3.0 with GAFF-2.11-AM1BCC, OPLS4, and SMIRNOFF99Frosst. We analyzed force-field-optimized geometries and conformer energies compared to reference quantum mechanical data. We show that OPLS4 performs best, and the latest Open Force Field release shows a clear improvement compared to its predecessors. The performance of established force fields such as GAFF-2.11 was generally worse. While OpenFF researchers were involved in building the benchmarking infrastructure used in this work, benchmarking was done entirely in-house within industrial organizations and the resulting assessment is reported here. This work assesses the force field performance using separate benchmarking steps, external datasets, and involving external research groups. This effort may also be unique in terms of the number of different industrial partners involved, with 10 different companies participating in the benchmark efforts.

Background.: The use of bone graft materials has significantly increased. Given the inherent variations in structure and functionality between different grafting materials, this evaluated and compared the physical attributes of antler and bovine femur bone substitutes. Methods.: In the present in vitro investigation, the surface morphological architecture of the two bone substitutes with different origins was assessed through scanning electron microscopy. Furthermore, the Brunauer–Emmett–Teller (BET) technique was employed to measure the porosity, specific surface area (SSA), and pore morphology. Results.: Scanning electron microscopy observations indicated that the surface of the bovine particles appeared smoother, while the antler particles exhibited a rougher surface texture. The BET analysis revealed that both samples exhibited identical pore morphology. The SSA was 15.974 m2/g in the antler particles compared with 18.404 m2/g in the bovine sample. The total porosity volume in the antler and bovine femur bone substitutes were 0.2172 cm3/g and 0.2918 cm3/g, respectively. Additionally, the antler particles had a porosity percentage of 40%, whereas the bovine femur bone substitute showed a porosity percentage of 43.5%. Conclusion.: Based on the results of this study, it seems that the two samples of bone grafting materials have comparable physical structures. [ABSTRACT FROM AUTHOR]

The adhesion between nanoscale components has been shown to increase with applied load, contradicting well-established mechanics models. Here, we use in situ transmission electron microscopy and atomistic simulations to reveal the underlying mechanism for this increase as a change in the mode of separation. Analyzing 135 nanoscale adhesion tests on technologically relevant materials of anatase TiO2, silicon, and diamond, we demonstrate a transition from fracture-controlled to strength-controlled separation. When fracture models are incorrectly applied, they yield a 7-fold increase in apparent work of adhesion; however, we show that the true work of adhesion is unchanged with loading. Instead, the nanoscale adhesion is governed by the product of adhesive strength and contact area; the pressure dependence of adhesion arises because contact area increases with applied load. By revealing the mechanism of separation for loaded nanoscale contacts, these findings provide guidance for tailoring adhesion in applications from nanoprobe-based manufacturing to nanoparticle catalysts.

Neurons are connected by complex branching processes-axons and dendrites-that process information for organisms to respond to their environment. Classifying neurons according to differences in structure or function is a fundamental part of neuroscience. Here, by constructing biophysical theory and testing against empirical measures of branching structure, we develop a general model that establishes a correspondence between neuron structure and function as mediated by principles such as time or power minimization for information processing as well as spatial constraints for forming connections. We test our predictions for radius scale factors against those extracted from neuronal images, measured for species that range from insects to whales, including data from light and electron microscopy studies. Notably, our findings reveal that the branching of axons and peripheral nervous system neurons is mainly determined by time minimization, while dendritic branching is determined by power minimization. Our model also predicts a quarter-power scaling relationship between conduction time delay and body size.

In this study, novel experimental total electron detachment cross sections for O2- collisions with benzene molecules are reported for the impact energy range (10-1000 eV), as measured with a transmission beam apparatus. By analysing the positively charged species produced during the collision events, relative total ionisation cross sections were derived in the incident energy range of 160-900 eV. Relative partial ionisation cross sections for fragments with m/z ≤ 78 u were also given in this energy range. We also confirmed that heavier compounds (m/z > 78 u) formed for impact energies between 550 and 800 eV. In order to further our knowledge about the collision dynamics governing the fragmentation of such heavier molecular compounds, we performed molecular dynamics calculations within the framework of the Density Functional Theory (DFT). These results demonstrated that the fragmentation of these heavier compounds strongly supports the experimental evidence of m/z = 39-42, 50, 60 (u) cations formation, which contributed to the broad local maximum in the total ionisation observed from 550 to 800 eV. This work reveals the reactivity induced by molecular anions colliding with hydrocarbons at high energies, processes that can take place in the interstellar medium under various local conditions.

A key component of behavior-based energy conservation programs is the identification of target behaviors. A common approach is to target behaviors with the greatest energy-saving potential. The concept of behavioral spillover introduces further considerations, namely that adoption of one energy-saving behavior may increase (or decrease) the likelihood of other energy-saving behaviors. This research aimed to identify and describe household energy- and water-saving measure classes within which positive spillover is likely to occur (e.g., adoption of energy-efficient appliances may correlate with adoption of water-efficient appliances), and explore demographic and psychographic predictors of each. Nearly 1,000 households in a California city were surveyed and asked to report whether they had adopted 75 different energy- and/or water-saving measures. Principal Component Analysis and Network Analysis based on correlations between adoption of these diverse measures revealed and characterized eight water-energy-saving measure classes: Water Conservation, Energy Conservation, Maintenance and Management, Efficient Appliance, Advanced Efficiency, Efficient Irrigation, Green Gardening, and Green Landscaping. Understanding these measure classes can help guide behavior-based energy program developers in selecting target behaviors and designing interventions.

Background: This study aimed to evaluate enamel surface roughness and microhardness following the use of different bracket materials (metal or ceramic), etchants (total- and self-etchants), and adhesive systems (precoated or flash-free). Method: A total of 99 extracted human premolars were selected for the analysis. The surface roughness was first assessed (roughness control). One specimen from each subgroup was examined using a scanning electron microscope to illustrate the surface topography. Eighty-eight teeth were prepared using total- or self-etchants and bonded to precoated or flash-free adhesive metal or ceramic brackets. The remaining 11 specimens were not bonded to brackets (microhardness controls). The brackets were debonded after immersion in distilled water for 24 h. The specimens were again scanned for surface roughness and topography imaging. Finally, the microhardness was assessed using a micro-Vickers hardness test at a force of 200 g for 10 s. Result: An overall statistically significant increase in surface roughness and reduced surface microhardness were observed in all experimental groups when compared with those in the control groups. The etchant type was the only variable found to contribute to the measured surface properties, with increased roughness and reduced microhardness introduced by total-etching compared to those by self-etching. Conclusion: Orthodontic brackets introduced a significant increase in enamel surface roughness and reduce microhardness compared with untreated enamel, regardless of the bracket material, etchant type, and adhesive system. The etchant type was the only variable contributing to these changes, with total etching having a more pronounced effect.

A new paradigm for data-driven, model-agnostic new physics searches at colliders is emerging, and aims to leverage recent breakthroughs in anomaly detection and machine learning. In order to develop and benchmark new anomaly detection methods within this framework, it is essential to have standard datasets. To this end, we have created the LHC Olympics 2020, a community challenge accompanied by a set of simulated collider events. Participants in these Olympics have developed their methods using an R&D dataset and then tested them on black boxes: datasets with an unknown anomaly (or not). Methods made use of modern machine learning tools and were based on unsupervised learning (autoencoders, generative adversarial networks, normalizing flows), weakly supervised learning, and semi-supervised learning. This paper will review the LHC Olympics 2020 challenge, including an overview of the competition, a description of methods deployed in the competition, lessons learned from the experience, and implications for data analyses with future datasets as well as future colliders.

Methods that functionalize the periphery of azacylic scaffolds have garnered increasing interest in recent years. Herein, we investigate the selectivity of a solid-state Norrish-Yang cyclization (NYC) and subsequent C-C cleavage/cross-coupling reaction of a strained cyclopropane-fused azacyclic system. Surprisingly, the NYC primarily furnished a single lactam constitutional and diastereo-isomer. The regioselectivity of the C-C cleavage of the α-hydroxy-β-lactam moiety could be varied by altering the ligand set used in the coupling chemistry. Experimental and computational observations are discussed.

The importance of studying modern technologies in the educational process of modern production and science today is necessary to develop technical skills not only for representatives of this field, but also for students who do not intend to connect their professional activities with modern techniques and technologies. necessary, because having such skills is important for solving problems related to modern tools used in everyday life. The development of technical creativity of students on a global scale is carried out based on modern equipment and innovative technologies. Modern knowledge is of great importance in professional activity, personal experience and formation of a person as a well-rounded person throughout his life. [ABSTRACT FROM AUTHOR]

This study aimed to evaluate enamel surface roughness and microhardness following the use of different bracket materials (metal or ceramic), etchants (total- and self-etchants), and adhesive systems (precoated or flash-free). A total of 99 extracted human premolars were selected for the analysis. The surface roughness was first assessed (roughness control). One specimen from each subgroup was examined using a scanning electron microscope to illustrate the surface topography. Eighty-eight teeth were prepared using total- or self-etchants and bonded to precoated or flash-free adhesive metal or ceramic brackets. The remaining 11 specimens were not bonded to brackets (microhardness controls). The brackets were debonded after immersion in distilled water for 24 h. The specimens were again scanned for surface roughness and topography imaging. Finally, the microhardness was assessed using a micro-Vickers hardness test at a force of 200 g for 10 s. An overall statistically significant increase in surface roughness and reduced surface microhardness were observed in all experimental groups when compared with those in the control groups. The etchant type was the only variable found to contribute to the measured surface properties, with increased roughness and reduced microhardness introduced by total-etching compared to those by self-etching. Orthodontic brackets introduced a significant increase in enamel surface roughness and reduce microhardness compared with untreated enamel, regardless of the bracket material, etchant type, and adhesive system. The etchant type was the only variable contributing to these changes, with total etching having a more pronounced effect. [ABSTRACT FROM AUTHOR]

Solid oxide fuel cells with protonic ion conducting electrolytes (H-SOFCs) are recognized and anticipated as eco-friendly electrochemical devices fueled with several kinds of fuels. One distinct feature of SOFCs that makes them different from others is fuel flexibility. Ammonia is a colorless gas with a compound of nitrogen and hydrogen with a distinct strong smell at room temperature. It is easily dissolved in water and is a great absorbent. Ammonia plays a vital role as a caustic for its alkaline characteristics. Nowadays, ammonia is being used as a hydrogen carrier because it has carbon-free molecules and prosperous physical properties with transportation characteristics, distribution options, and storage capacity. Using ammonia as a fuel in H-SOFCs has the advantage of its ammonia cracking attributes and quality of being easily separated from generated steam. Moreover, toxic NOx gases are not formed in the anode while using ammonia as fuel in H-SOFCs. Recently, various numerical studies have been performed to comprehend the electrochemical and physical phenomena of H-SOFCs in order to develop a feasible and optimized design under different operating conditions rather than doing costlier experimentation. The aim of this concisely reviewed article is to present the current status of ammonia-fueled H-SOFC numerical modeling and the application of numerical modeling in ammonia-fueled H-SOFC geometrical shape optimization, which is still more desirable than traditional SOFCs. [ABSTRACT FROM AUTHOR]

Cells are the basic units of all living matter which harness the flow of energy to drive the processes of life. While the biochemical networks involved in energy transduction are well-characterized, the energetic costs and constraints for specific cellular processes remain largely unknown. In particular, what are the energy budgets of cells? What are the constraints and limits energy flows impose on cellular processes? Do cells operate near these limits, and if so how do energetic constraints impact cellular functions? Physics has provided many tools to study nonequilibrium systems and to define physical limits, but applying these tools to cell biology remains a challenge. Physical bioenergetics, which resides at the interface of nonequilibrium physics, energy metabolism, and cell biology, seeks to understand how much energy cells are using, how they partition this energy between different cellular processes, and the associated energetic constraints. Here we review recent advances and discuss open questions and challenges in physical bioenergetics.

We examine the theoretical underpinnings of the seminal discoveries by Reiner Sustmann about the ambiphilic nature of Huisgen's phenyl azide cycloadditions. Density functional calculations with ωB97X-D and B2PLYP-D3 reproduce the experimental data and provide insights into ambiphilic control of reactivity. Distortion/interaction-activation strain and energy decomposition analyses show why Sustmann's use of dipolarophile ionization potential is such a powerful predictor of reactivity. We add to Sustmann's data set several modern distortion-accelerated dipolarophiles used in bioorthogonal chemistry to show how these fit into the orbital energy criteria that are often used to understand cycloaddition reactivity. We show why such a simple indicator of reactivity is a powerful predictor of reaction rates that are actually controlled by a combination of distortion energies, charge transfer, closed-shell repulsion, polarization, and electrostatic effects.

Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a function of the atomic coordinates. Despite the widespread use of force fields, their inadequacies are often thought to contribute to systematic errors in molecular simulations. Furthermore, different force fields tend to give varying results on the same systems with the same simulation settings. Here, we present a pipeline for comparing the geometries of small molecule conformers. We aimed to identify molecules or chemistries that are particularly informative for future force field development because they display inconsistencies between force fields. We applied our pipeline to a subset of the eMolecules database, and highlighted molecules that appear to be parameterized inconsistently across different force fields. We then identified over-represented functional groups in these molecule sets. The molecules and moieties identified by this pipeline may be particularly helpful for future force field parameterization.

Collagen and elastin proteins are major components of the extracellular matrix of many organs. The presence of collagen and elastin networks, and their associated properties, in different tissues have led scientists to study collagen and elastin composites for use in tissue engineering. In this study, we characterized physical, biochemical, and optical properties of gels composed of collagen and elastin blends. We demonstrated that the addition of varying amounts of elastin to the constructs alters collagen fibrillogenesis, D-banding pattern length, and storage modulus. However, the addition of elastin does not affect collagen fibril diameter. We also evaluated the autofluorescence properties of the different collagen and elastin blends with fluorescence lifetime imaging (FLIm). Autofluorescence emission showed a red shift with the addition of elastin to the hydrogels. The fluorescence lifetime values of the gels increased with the addition of elastin and were strongly correlated with the storage moduli measurements. These results suggest that FLIm can be used to monitor the gels' mechanical properties nondestructively. These collagen and elastin constructs, along with the FLIm capabilities, can be used to develop and study collagen and elastin composites for tissue engineering and regenerative medicine.

Introduction: The decline in functional capacity (FC) interferes with the functional independence of older adults, so it is important to assess the FC and use appropriate instruments for this. Objective: To investigate the Glittre Activities of Daily Living (ADL) test’s validity and reliability for assessing functional capacity in older adults. Methods: Cross-sectional study with a sample of 100 elderly (68 ± 5.16 years). To assess the convergent validity, the Six-Minute Walk Test (6MWT) and the Timed Up and Go Test (TUG) were performed. The intra-examiner test-retest of the Glittre-ADL test was performed on the same day with a 30-minute interval between repetitions and inter-examiner reliability with an interval of seven days. Results: There was a strong correlation between the Glittre-ADL test and the 6MWT (r= -0.75; p

In this paper, we investigate the (2 + 1) -dimensional Chiral nonlinear Schrödinger equation (CNLSE) via two random sources. Namely, we solve this equation forced by multiplicative noise in Itô sense and the spatio-temporal coefficient or the wave transition follows beta random variable. We present some new stochastic solutions. These stochastic solutions are of great importance for investigation vital complex phenomena in optical fiber communication, computer industry, plasma physics, etc. We introduce the graphical simulations for some of the acquired solutions via the choice of suitable parameters through the MATLAB software for investigating the real significance of the CNLSE. Finally, our new motivation can be extended to further models arising in natural science. [ABSTRACT FROM AUTHOR]

When the electrostatic environment surrounding binding partners changes between unbound and bound states, the net uptake or release of a proton is possible by either binding partner. This process is pH-dependent in that the free energy required to uptake or release the proton varies with pH. This pH-dependence is typically not considered in conventional free energy methods where the use of fixed protonation states is the norm. In the present paper, we apply a simple two-step approach to calculate the pH-dependent binding free energy of a model cucubit[7]uril host/guest system. By use of λ-dynamics with an enhanced sampling protocol, adaptive landscape flattening, pKa shifts and reference binding free energies upon complexation were determined. This information enables the construction of pH-dependent binding profiles that accurately capture the pKa shifts and reproduce binding free energies at the different pH conditions that were observed experimentally. Our calculations illustrate a general framework for computing pH-dependent binding free energies but also point to some issues in modeling the molecular charge distributions within this series of molecules with CGenFF. However, by introducing some minor charge modifications to the CGenFF force field, we saw significant improvement in accuracy of the calculated pKa shifts.

In this paper, we discuss the explicit role of resonant nuclear/vibrational modes in mediating energy transport among chlorophylls in the Light-harvesting Complex II (LHCII), the major light-harvesting complex in green plants. The vibrational modes are considered to be resonant/quasi-resonant with the energy gap between electronic excitons. These resonant vibrations, along with the remaining nuclear degrees of freedom, constitute the environment/bath to the electronically excited system and contribute to two major phenomena: (a) decoherence and (b) incoherent phonon-mediated population relaxation. In this work, we explore the subtle interplay among the electronic excitation, the resonant vibrations, and the environment in dictating environment assisted quantum transport in light-harvesting complexes. We conclusively show that resonant vibrations are capable of boosting the incoherent population relaxation pathways and cause rapid decoherence.

Approaches for computing small molecule binding free energies based on molecular simulations are now regularly being employed by academic and industry practitioners to study receptor-ligand systems and prioritize the synthesis of small molecules for ligand design. Given the variety of methods and implementations available, it is natural to ask how the convergence rates and final predictions of these methods compare. In this study, we describe the concept and results for the SAMPL6 SAMPLing challenge, the first challenge from the SAMPL series focusing on the assessment of convergence properties and reproducibility of binding free energy methodologies. We provided parameter files, partial charges, and multiple initial geometries for two octa-acid (OA) and one cucurbit[8]uril (CB8) host-guest systems. Participants submitted binding free energy predictions as a function of the number of force and energy evaluations for seven different alchemical and physical-pathway (i.e., potential of mean force and weighted ensemble of trajectories) methodologies implemented with the GROMACS, AMBER, NAMD, or OpenMM simulation engines. To rank the methods, we developed an efficiency statistic based on bias and variance of the free energy estimates. For the two small OA binders, the free energy estimates computed with alchemical and potential of mean force approaches show relatively similar variance and bias as a function of the number of energy/force evaluations, with the attach-pull-release (APR), GROMACS expanded ensemble, and NAMD double decoupling submissions obtaining the greatest efficiency. The differences between the methods increase when analyzing the CB8-quinine system, where both the guest size and correlation times for system dynamics are greater. For this system, nonequilibrium switching (GROMACS/NS-DS/SB) obtained the overall highest efficiency. Surprisingly, the results suggest that specifying force field parameters and partial charges is insufficient to generally ensure reproducibility, and we observe differences between seemingly converged predictions ranging approximately from 0.3 to 1.0 kcal/mol, even with almost identical simulations parameters and system setup (e.g., Lennard-Jones cutoff, ionic composition). Further work will be required to completely identify the exact source of these discrepancies. Among the conclusions emerging from the data, we found that Hamiltonian replica exchange-while displaying very small variance-can be affected by a slowly-decaying bias that depends on the initial population of the replicas, that bidirectional estimators are significantly more efficient than unidirectional estimators for nonequilibrium free energy calculations for systems considered, and that the Berendsen barostat introduces non-negligible artifacts in expanded ensemble simulations.

The chemical shift difference, Δσ, between the methylene and hydroxyl protons in the high resolution 1 H nuclear magnetic resonance spectrum of ethylene glycol is shown to be pressure dependent. The equilibrium Δσ values for ethylene glycol are reported as a function of temperature and pressure between ambient conditions, 323 K and 2 kbar, respectively. This surface is used along with Δσ values measured in response to a rapid pressure increase to calculate a temperature rise that is used to infer a temperature change for water that is consistent with theoretical estimates. This work implies that compression heating and decompression cooling are not significant enough to interfere with pressure induced protein folding studies.

Intrinsically disordered proteins (IDPs) have received increasing attention in recent studies due to their structural heterogeneity and critical biological functions. To fully understand the structural properties and determine accurate ensembles of IDPs, molecular dynamics (MD) simulation was widely used to sample diverse conformations and reveal the structural dynamics. However, the classical state-of-the-art force fields perform well for folded proteins while being unsatisfactory for the simulations of disordered proteins reported in many previous studies. Thus, improved force fields were developed to precisely describe both folded proteins and disordered proteins. Preliminary tests show that our newly developed CHARMM36IDPSFF (C36IDPSFF) force field can well reproduce the experimental observables of several disordered proteins, but more tests on different types of proteins are needed to further evaluate the performance of C36IDPSFF. Here, we extensively simulate short peptides, disordered proteins, and fast-folding proteins as well as folded proteins, and compare the simulated results with the experimental observables. The simulation results show that C36IDPSFF could substantially reproduce the experimental observables for most of the tested proteins but some limitations are also found in the radius of gyration of large disordered proteins and the stability of fast-folding proteins. This force field will facilitate large scale studies of protein structural dynamics and functions using MD simulations.

The engineering of materials with controlled magnetic properties by means other than a magnetic field is of great interest in nanotechnology. In this study, we report engineered magnetic graphene oxide (MGO) in the nanocomposite form of iron oxide nanoparticles (IO)-graphene oxide (GO) with tunable core magnetism and magnetic resonance transverse relaxivity (r2). These tunable properties are obtained by varying the IO content on GO. The MGO series exhibits r2 values analogous to those observed in conventional single core and cluster forms of IO in different size regimes-motional averaging regime (MAR), static dephasing regime (SDR), and echo-limiting regime (ELR) or slow motion regime (SMR). The maximum r2 of 162 ± 5.703 mM-1s-1 is attained for MGO with 28 weight percent (wt%) content of IO on GO and hydrodynamic diameter of 414 nm, which is associated with the SDR. These findings demonstrate the clear potential of magnetic graphene oxide for magnetic resonance imaging (MRI) applications.

Magnetic carbon nanotubes (MCNTs) have been widely studied for their potential applications in medicine, diagnosis, cell biology, analytical chemistry, and environmental technology. Introduction of MCNTs paved the way for the emergence of new approaches in nanobiotechnology and biomedicine as a result of their multifarious properties embedded within either the carbon nanotubes (CNTs) or magnetic parts. Numerous preparation techniques exists for functionalizing CNTs with magnetic nanoparticles, and these versatile strategies lay the ground for the generation of novel and versatile systems which are applicable to many industries and biological areas. Here, we review and discuss the recent papers dealing with MCNTs and their application in biomedical and industrial fields.

The Theory of the Three Worlds (TTW) was introduced by Popper and Eccles in 1977 in the attempt to overcome the narrow limits of materialism and determinism in the comprehension of mind–brain and inner–outer world relationships. TTW involved huge epistemological implications and raised strong criticism. Here, a new neurophenomenological version of the TTW is introduced, meeting previous criticism to the TTW. Hopefully, it may be a step toward comprehension of the mind–brain–world relationship. [ABSTRACT FROM AUTHOR]

The nonlinear Maccari's systems depict the dynamics of isolated waves, detained in a small part of space, in optical communications, hydrodynamics and plasma physics. In this paper, we construct some new solutions for the Maccari's systems, using the unified solver technique based on He's variations technique. These solutions prescribe some vital complex phenomena in plasma physics. The proposed solver will be used as a box solver for considering various models in applied science and new physics. Some graphs are presented in order to display the dynamical behaviour of the gained solutions.

The continuous flow synthesis of active pharmaceutical ingredients, value-added chemicals, and materials has grown tremendously over the past ten years. This revolution in chemical manufacturing has resulted from innovations in both new methodology and technology. This field, however, has been predominantly focused on synthetic organic chemistry, and the use of biocatalysts in continuous flow systems is only now becoming popular. Although immobilized enzymes and whole cells in batch systems are common, their continuous flow counterparts have grown rapidly over the past two years. With continuous flow systems offering improved mixing, mass transfer, thermal control, pressurized processing, decreased variation, automation, process analytical technology, and in-line purification, the combination of biocatalysis and flow chemistry opens powerful new process windows. This Review explores continuous flow biocatalysts with emphasis on new technology, enzymes, whole cells, co-factor recycling, and immobilization methods for the synthesis of pharmaceuticals, value-added chemicals, and materials.

We introduce the QuanSA method for inducing physically meaningful field-based models of ligand binding pockets based on structure-activity data alone. The method is closely related to the QMOD approach, substituting a learned scoring field for a pocket constructed of molecular fragments. The problem of mutual ligand alignment is addressed in a general way, and optimal model parameters and ligand poses are identified through multiple-instance machine learning. We provide algorithmic details along with performance results on sixteen structure-activity data sets covering many pharmaceutically relevant targets. In particular, we show how models initially induced from small data sets can extrapolatively identify potent new ligands with novel underlying scaffolds with very high specificity. Further, we show that combining predictions from QuanSA models with those from physics-based simulation approaches is synergistic. QuanSA predictions yield binding affinities, explicit estimates of ligand strain, associated ligand pose families, and estimates of structural novelty and confidence. The method is applicable for fine-grained lead optimization as well as potent new lead identification.

Calcium phosphate cements (CPCs) are synthetic bioactive cements widely used as hard tissue substitutes. Critical limitations of use include their poor mechanical properties and poor anti-washout behaviour. To address those limitations, we combined CPC with genetically engineered elastin-like polypeptides (ELPs). We investigated the effect of the ELPs on the physical properties and biocompatibility of CPC by testing ELP/CPC composites with various liquid/powder ratios. Our results show that the addition of ELPs improved the mechanical properties of the CPC, including the microhardness, compressive strength, and washout resistance. The biocompatibility of ELP/CPC composites was also comparable to that of the CPC alone. However, supplementing CPC with ELPs functionalized with octaglutamate as a hydroxyapatite binding peptide increased the setting time of the cement. With further design and modification of our biomolecules and composites, our research will lead to products with diverse applications in biology and medicine.

The extracellular matrix is a complex network of hydrated macromolecular proteins and sugars that, in concert with bound soluble factors, comprise the acellular stromal microenvironment of tissues. Rather than merely providing structural information to cells, the extracellular matrix plays an instructive role in development and is critical for the maintenance of tissue homeostasis. In this chapter, we review the composition of the extracellular matrix and summarize data illustrating its importance in embryogenesis, tissue-specific development, and stem cell differentiation. We discuss how the biophysical and biochemical properties of the extracellular matrix ligate specific transmembrane receptors to activate intracellular signaling that alter cell shape and cytoskeletal dynamics to modulate cell growth and viability, and direct cell migration and cell fate. We present examples describing how the extracellular matrix functions as a highly complex physical and chemical entity that regulates tissue organization and cell behavior through a dynamic and reciprocal dialogue with the cellular constituents of the tissue. We suggest that the extracellular matrix not only transmits cellular and tissue-level force to shape development and tune cellular activities that are key for coordinated tissue behavior, but that it is itself remodeled such that it temporally evolves to maintain the integrated function of the tissue. Accordingly, we argue that perturbations in extracellular matrix composition and structure compromise key developmental events and tissue homeostasis, and promote disease.

In current study, the modified variational iteration algorithm-I is investigated in the form of the analytical and numerical treatment of different types of nonlinear partial differential equations modelling physical phenomena where particles, energy, or other physical quantities are transferred inside a physical system due to two processes: diffusion and convection. In this modified algorithm, a supplementary parameter which guarantees a faster convergence rate is presented. Appropriate values of the additional parameter are obtained after minimization of properly defined error functions. The obtained results are compared against the exact solutions as well as against numerical solutions generated by the compact finite-difference method, fourth-order finite difference scheme, the second kind Chebyshev wavelets, DQ Chebyshev, and DQ Lagrange methods to show the efficiency, precision and implementation of the method. The proposed algorithm is considered as a very good technique for solving practical problems resulting in different fields of applied physical sciences and engineering.

Most existing life-cycle release models for engineered nanomaterials (ENM) are static, ignoring the dynamics of stock and flows of ENMs. Our model, nanoRelease, estimates the annual releases of ENMs from manufacturing, use, and disposal of a product explicitly taking stock and flow dynamics into account. Given the variabilities in key parameters (e.g., service life of products and annual release rate during use) nanoRelease is designed as a stochastic model. We apply nanoRelease to three ENMs (TiO2, SiO2 and FeOx) used in paints and coatings through seven product applications, including construction and building, household and furniture, and automotive for the period from 2000 to 2020 using production volume and market projection information. We also consider model uncertainties using Monte Carlo simulation. Compared with 2016, the total annual releases of ENMs in 2020 will increase by 34-40%, and the stock will increase by 28-34%. The fraction of the end-of-life release among total release flows will increase from 11% in 2002 to 43% in 2020. As compared to static models, our dynamic model predicts about an order of magnitude lower values for the amount of ENM released from this sector in the near-term while stock continues to build up in the system.

Drying, as a critical step in the production of air-dried beef, has a direct impact on the quality of the final product. Innovatively, a composite system incorporating contact ultrasound (CU) and infrared radiation (IR) as auxiliary measures within a hot air drying (HAD) framework was built in this research, and the effects of these techniques on the drying kinetics, protein denaturation, and moisture transformation of air-dried beef were investigated. In comparison to HAD treatment, the integrated CU and IR (CU-IRD) system displayed marked enhancements in heat and moisture transport efficiency, thereby saving 36.84% of time expenditure and contributing favorably to the improved moisture distribution of the end-product. This was mainly ascribed to the denaturation of myosin induced by IR thermal effect and the micro-channel produced by CU sponge effect, thus increasing T 2 relaxation time and the proportion of free water. In conclusion, the composite system solved the problem of surface hardening and reduces hardness and chewiness of air-dried beef by 40.42% and 45.25% respectively, but inevitably increased the energy burden by 41.60%., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier B.V. All rights reserved.)

Objectives: The aim of the study was to investigate the impact of organic additives (binder, plasticizer, and the cross-linking ink) in the formulation of water-based feedstocks on the properties of a dental feldspathic glass-ceramic material developed for the slurry-based additive manufacturing technology "LSD-print.", Material and Methods: Three water-based feldspathic feedstocks were produced to study the effects of polyvinyl alcohol (AC1) and poly (sodium 4-styrenesulfonate) (AC2) as binder systems. A feedstock without organic additives was tested as the control group (CG). Disc-shaped (n = 15) and bar (n = 7) specimens were slip-cast and characterized in the green and fired states. In the green state, density and flexural strength were measured. In the fired state, density, shrinkage, flexural strength (FS), Weibull modulus, fracture toughness (K IC ), Martens parameters, and microstructure were analyzed. Disc-shaped and bar specimens were also cut from commercially available CAD/CAM blocks and used as a target reference (TR) for the fired state., Results: In the green state, CG showed the highest bulk density but the lowest FS, while the highest FS in the green state was achieved with the addition of a cross-linking ink. After firing, no significant differences in density and a similar microstructure were observed for all slip-cast groups, indicating that almost complete densification could be achieved. The CAD/CAM specimens showed the highest mean FS, Weibull modulus, and K IC , with significant differences between some of the slip-cast groups., Significance: These results suggest that the investigated feedstocks are promising candidates for the slurry-based additive manufacturing of restorations meeting the class 1a requirements according to DIN EN ISO 6871:2019-01., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Measurements of an objects fundamental physical properties like mass, volume, and density can offer valuable insights into the composition and state of the object. However, many important biological samples reside in a liquid environment where it is difficult to accurately measure their physical properties. We show that by using a simple piece of glass tubing and some inexpensive off-the-shelf electronics, we can create a sensor that can measure the mass, volume, and density of microgram-sized biological samples in their native liquid environment. As a proof-of-concept, we use this sensor to measure mass changes in zebrafish embryos reacting to toxicant exposure, density changes in seeds undergoing rehydration and germination, and degradation rates of biomaterials used in medical implants. Since all objects have these physical properties, this sensor has immediate applications in a wide variety of different fields including developmental biology, toxicology, materials science, plant science, and many others.