The European Physical Journal. E, Soft Matter[JOURNAL]
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200 papers
Droplet-on-demand using a positive pressure pulse.
Oléron M, Clement G, Hidalgo-Caballero S … +4 more , Gunny M, Box F, Labousse M, McGraw JD
Eur Phys J E Soft Matter · 2025 Jul · PMID 40603757 · Full text
Droplet generation under steady conditions is a common microfluidic method for producing biphasic systems. However, this process works only over a limited range of imposed pressure: beyond a critical value, a stable liqu...
Droplet generation under steady conditions is a common microfluidic method for producing biphasic systems. However, this process works only over a limited range of imposed pressure: beyond a critical value, a stable liquid jet can instead form. Furthermore, for a given geometry, the pressure conditions set both the generation rate of droplets and their volume. Here, we report on-demand droplet production using a positive pressure pulse to the dispersed-phase inlet of a flow-focusing geometry. This strategy enables confined droplet generation within and beyond the pressure range observed under steady conditions, and decouples volume and production rate. In particular, elongated plugs not possible under steady conditions may be formed when the maximal pressure during the pulse reaches the jet regime. The measured volume of droplets-on-demand as well as the onset of droplet generation are both captured with a simple model that considers hydraulic resistances. This work provides a strategy and design rules for processes that require individual droplets or elongated plugs in a simple microfluidic chip design.
Osmotic pressure induces unexpected relaxation of contractile 3D microtissue.
Cappello G, Wodrascka F, Marquez-Vivas G … +10 more , Radwan AE, Anoop P, Mascheroni P, Fouchard J, Fabry B, Ambrosi D, Recho P, de Beco S, Balland M, Boudou T
Eur Phys J E Soft Matter · 2025 Jun · PMID 40553370 · Full text
Cell contraction and proliferation, matrix secretion and external mechanical forces induce compression during embryogenesis and tumor growth, which in turn regulate cell proliferation, metabolism or differentiation. How...
Cell contraction and proliferation, matrix secretion and external mechanical forces induce compression during embryogenesis and tumor growth, which in turn regulate cell proliferation, metabolism or differentiation. How compression affects tissue contractility, a hallmark of tissue function, is however unknown. Here we apply osmotic compression to microtissues of either mouse colon adenocarcinoma CT26 cells, mouse NIH 3T3 fibroblasts, or human primary colon cancer-associated fibroblasts. Microtissues are anchored to flexible pillars that serve as force transducers. We observe that low-amplitude osmotic compression induces a rapid relaxation of tissue contractility, primed by the deformation of the extracellular matrix. Furthermore, we show that this compression-induced relaxation is independent of the cell type, proportional to the initial tissue contractility, and depends on RhoA-mediated myosin activity. Together, our results demonstrate that compressive stress can relax active tissue force, and points to a potential role of this feedback mechanism during morphogenetic events such as onco- or embryogenesis.
Size distribution of decaying foam bubbles.
Kim I
Eur Phys J E Soft Matter · 2025 Jun · PMID 40542902 · Publisher ↗
The most studies on the stability of foam bubbles investigated the mechanical stability of thin films between bubbles due to the drainage by gravity. In the current work, we take an alternative approach by assuming the r...
The most studies on the stability of foam bubbles investigated the mechanical stability of thin films between bubbles due to the drainage by gravity. In the current work, we take an alternative approach by assuming the rupture of bubbles as a series of random events and by investigating the time evolution of the size distribution of foam bubbles over a long time up to several hours. For this purpose, we first prepared layers of bubbles on Petri dishes by shaking soap solutions of a few different concentrations, and then we monitored the Petri dishes by using a time-lapse video imaging technique. We analyzed the captured images by custom software to count the bubble size distribution with respect to the initial concentration and elapsed time. From the statistics on our data, we find that the total bubble volume decreases exponentially in time, and the exponent, i.e., the mean lifetime, is a function of the bubble size. The mean lifetimes of larger bubbles are observed to be shorter than those of smaller bubbles, by approximately a factor of 2.
Roughness exponents of the liquid/vapor/solid contact line on surfaces with dilute random Gaussian defects: numerical study.
Iliev S, Pesheva N, Iliev P
Eur Phys J E Soft Matter · 2025 Jun · PMID 40522445 · Publisher ↗
We study here the roughness exponents of the averaged contact line width of a liquid in contact with flat, weakly heterogeneous substrates containing dilute, randomly distributed Gaussian-type defects. For this purpose,...
We study here the roughness exponents of the averaged contact line width of a liquid in contact with flat, weakly heterogeneous substrates containing dilute, randomly distributed Gaussian-type defects. For this purpose, we employ the full capillary model. The obtained results for the magnitude of the averaged root-mean-square width of the contact line show that there is only one interval in which the width scales with length as a power function. The numerical studies and analysis indicate that this interval should be regarded as a length scale smaller than the jog length. The roughness exponent found is not a universal constant independent of the apparent contact angle formed by the liquid on the solid surface. It closely approaches the theoretically predicted value of 1/2 [M. O. Robbins, and J. F. Joanny, Europhys. Lett. 3, 729 (1987)] only within the contact angle ranges of to and to . Furthermore, it can be considered that there is still a significant range of contact angles, from up to , in which the roughness exponent remains practically constant, however, having a value of 0.8.
In vivo assessment of kinematic relationships for epithelial morphogenesis.
Namba T, Sugimura K, Ishihara S
Eur Phys J E Soft Matter · 2025 Jun · PMID 40517354 · Full text
Tissue growth and deformation result from the combined effects of various cellular events, including cell shape change, cell rearrangement, cell division, and cell death. Resolving and integrating these cellular events i...
Tissue growth and deformation result from the combined effects of various cellular events, including cell shape change, cell rearrangement, cell division, and cell death. Resolving and integrating these cellular events is essential for understanding the coordination of tissue-scale growth and deformation by individual cellular behaviors that are critical for morphogenesis, wound healing, and other collective cellular phenomena. For epithelial tissues composed of tightly connected cells, the texture tensor method provides a unified framework for quantifying tissue and cell strains by tracking individual cells in live imaging data. The corresponding kinematic relationships have been introduced in a hydrodynamic model that we previously reported. In this study, we quantitatively evaluated the kinematic equations proposed in the hydrodynamic model using experimental data from a growing Drosophila wing. To accomplish this, we introduced modified definitions of the texture tensor and confirmed that one of these modifications more accurately represents approximated cellular shapes without relying on ad hoc scaling factors. By utilizing the modified tensor, we demonstrated the compatibility of the strain rate tensors and the accuracy of both the kinematic and cell number density equations. These results cross-validate the modified texture analysis and the hydrodynamic model. Furthermore, the precision of the kinematic relationships achieved in this study provides a robust foundation for more advanced integration of modeling and experiment.
Smart navigation of microswimmers in Poiseuille flow via reinforcement learning.
Chakraborty P, Roy R, Mandal S
Eur Phys J E Soft Matter · 2025 Jun · PMID 40504448 · Publisher ↗
Artificial microswimmers, such as active colloids, have the potential to revolutionize targeted drug delivery, but controlling their motion under imposed flow conditions remains challenging. In this work, we implement re...
Artificial microswimmers, such as active colloids, have the potential to revolutionize targeted drug delivery, but controlling their motion under imposed flow conditions remains challenging. In this work, we implement reinforcement learning (RL) to control the navigation of a microswimmer in a plane Poiseuille flow, with applications in targeted drug delivery. With RL, the swimmer learns to efficiently reach its target by continuously adjusting its swinging or tumbling behavior depending upon its self-propulsion strength, chirality and the imposed flow strength. This RL-based approach enables precise control of the particle's path, achieving reliable targeting even in stringent scenarios such as upstream motion in high bulk flow, thus advancing the design of intelligent in vivo medical microrobots.
A simulation study of electrical conductivity of porous rocks: effect of clay, porosity, temperature and Peclet number.
Sadhukhan S, Dutta T
Eur Phys J E Soft Matter · 2025 May · PMID 40425917 · Publisher ↗
This study investigates the impact of clay content and temperature variation on the electrical conductivity of three-dimensional fluid-filled porous rocks. The role of varying pore throat radii has been included in the c...
This study investigates the impact of clay content and temperature variation on the electrical conductivity of three-dimensional fluid-filled porous rocks. The role of varying pore throat radii has been included in the course of clay fraction variation in the conducting channels of the rock samples. The research identifies a critical ratio of clay conductance to fluid conductance that dictates the regime of electrical conductance behaviour. A nonlinear increase in electrical conductance is observed when the clay-to-fluid conductance ratio exceeds the critical ratio, whereas a linear relationship is maintained below this critical ratio. A modified form of Archie's law relating effective conductivity and porosity has been proposed for the clay coated channels. The intricate relationship between Peclet number, pore throat size, and temperature on the electrical conductivity of fluid-filled straight channels in three dimensions has also been investigated. Results revealed a quadratic increase in conductance with porosity under steady-state conditions across all Peclet number ranges examined. While the conductivity remained constant with porosity for each Peclet number, the rate of increase in conductivity diminished with it. Nonlinear increase in conductivity was observed with temperature in the transient flow regime with a threshold temperature marking the onset of conductivity. Conductivity was augmented with increase in observation time in the transient state for the entire temperature range considered. Close to the attainment of saturation in electrical conductivity, the conductivity changed linearly with temperature until a steady value was reached.
Travelling-wave gel dipolophoresis of hydrophobic conducting colloids.
Miloh T, Avital EJ
Eur Phys J E Soft Matter · 2025 May · PMID 40413314 · Full text
A unified 'weak-field' formulation is provided for calculating the combined nonlinear effect of dielectrophoresis and the induced-charge electrophoresis (dipolophoresis) of polarized rigid hydrophobic spherical colloids...
A unified 'weak-field' formulation is provided for calculating the combined nonlinear effect of dielectrophoresis and the induced-charge electrophoresis (dipolophoresis) of polarized rigid hydrophobic spherical colloids freely suspended in an electrolyte-saturated Brinkman-hydrogel (porous) medium under a general (direct or alternating currents) non-uniform electric forcing. Explicit expressions for the modified total dipolophoretic mobility of a conducting (metallic) spherical colloid are given in terms of the Brinkman (Darcy), Navier slip, and Debye (screening) length scales. Also presented is a rigorous derivation of the Helmholtz-Smoluchowski slip velocity in terms of these three length scales, including the induced electroosmotic flow field around a hydrophobic rigid colloid embedded in a Brinkman medium that is forced by an arbitrary (non-uniform) ambient electric field. The available solutions for a free (non-porous) electrolyte solution under a uniform forcing and no-slip surface are obtained as limiting cases. For the purpose of illustration, we present and analyse some newly explicit solutions for the mobility and the associated induced-charge electroosmotic velocity field of a slipping colloid set in an effective (hydrogel) porous medium, which is exposed to an ambient 'sinusoidal' travelling-wave excitation depending on frequency and wave number.
Dynamical networking using Gaussian fields.
du Toit N, Müller-Nedebock KK
Eur Phys J E Soft Matter · 2025 May · PMID 40411700 · Full text
A novel field theoretical approach towards modelling dynamic networking in complex systems is presented. An equilibrium networking formalism which utilises Gaussian fields is adapted to model the dynamics of particles th...
A novel field theoretical approach towards modelling dynamic networking in complex systems is presented. An equilibrium networking formalism which utilises Gaussian fields is adapted to model the dynamics of particles that can bind and unbind from one another. Here, networking refers to the introduction of instantaneous co-localisation constraints and does not necessitate the formation of a well-defined transient or persistent network. By combining this formalism with Martin-Siggia-Rose generating functionals, a weighted generating functional for the networked system is obtained. The networking formalism introduces spatial and temporal constraints into the Langevin dynamics, via statistical weights, thereby accounting for all possible configurations in which particles can be networked to one another. A simple example of Brownian particles which can bind and unbind from one another demonstrates the tool and that this leads to results for physical quantities in a collective description. Applying the networking formalism to model the dynamics of cross-linking polymers in a mixture, we can calculate the average number of networking instances. As expected, the dynamic structure factors for each type of polymer show that the system collapses once networking is introduced, but that the addition of a repulsive time-dependent potential above a minimum strength prevents this. The examples presented in this paper indicate that this novel approach towards modelling dynamic networking could be applied to a range of synthetic and biological systems to obtain theoretical predictions for experimentally verifiable quantities.
Non-Markovian equilibrium and non-equilibrium barrier-crossing kinetics in asymmetric double-well potentials.
Lavacchi L, Dalton BA, Netz RR
Eur Phys J E Soft Matter · 2025 May · PMID 40402365 · Full text
Barrier-crossing processes in nature are often non-Markovian and typically occur over an asymmetric double-well free-energy landscape. However, most theories and numerical studies on barrier-crossing rates assume symmetr...
Barrier-crossing processes in nature are often non-Markovian and typically occur over an asymmetric double-well free-energy landscape. However, most theories and numerical studies on barrier-crossing rates assume symmetric free-energy profiles. Here, we use a one-dimensional generalized Langevin equation (GLE) to investigate non-Markovian reaction kinetics in asymmetric double-well potentials. We derive a general formula, confirmed by extensive simulations, that accurately predicts mean first-passage times from well to barrier top in an asymmetric double-well potential with arbitrary memory time and reaction coordinate mass. We extend our formalism to non-equilibrium non-Markovian systems, confirming its broad applicability to equilibrium and non-equilibrium systems in biology, chemistry, and physics.
Improved QSAR methods for predicting drug properties utilizing topological indices and machine learning models.
Sardar MS, Iqbal MS, Hassan MM … +2 more , Bu C, Hussain S
Eur Phys J E Soft Matter · 2025 May · PMID 40346395 · Publisher ↗
This research investigates the anticipated physicochemical and topological properties of compounds such as drug complexity (C), molecular weight (MW), and topological polar surface area (TPSA) using quantitative structur...
This research investigates the anticipated physicochemical and topological properties of compounds such as drug complexity (C), molecular weight (MW), and topological polar surface area (TPSA) using quantitative structure-activity relationship (QSAR) analysis. Several machine learning models, including Linear Regression, Ridge Regression, Lasso Regression, Random Forest Regression, and Gradient Boosting, were developed to improve prediction accuracy using topological indices. The datasets were combined with appropriate topological indices for individual compounds. Model performance was evaluated using Mean Squared Error (MSE) and score after hyperparameter tuning via GridSearchCV. Ridge and Lasso Regression models stood out due to their lowest Test MSE averages (3617.74 and 3540.23, respectively) and highest scores (0.9322 and 0.9374, respectively), demonstrating their effectiveness in handling multicollinearity and preventing overfitting. Linear Regression also performed robustly, achieving an MSE of 5249.97 and an of 0.8563, highlighting the suitability of simpler models for datasets with inherent linear relationships. While Random Forest and Gradient Boosting Regression are capable of capturing nonlinear relationships, their performance varied. Random Forest Regression achieved an MSE of 6485.45 and an of 0.6643, while Gradient Boosting initially performed poorly with an MSE of 4488.04 and an of 0.5659. After fine-tuning Gradient Boosting with an expanded hyperparameter grid, its performance improved significantly, achieving a Test MSE of 1494.74 and an of 0.9171. However, it still ranked fourth, suggesting that simpler models like Linear, Ridge, and Lasso Regression may be better suited for this dataset. This work emphasizes the significance of accurate model selection and optimization in QSAR analysis, demonstrating how these approaches can be used to develop dependable predictive models in computational drug discovery and cheminformatics.
Influence of the stability of boundary vortex on drag reduction induced by transverse V-grooves.
Li Z, He L, Pan T … +4 more , Yin Y, Li S, Yuan W, Meng B
Eur Phys J E Soft Matter · 2025 May · PMID 40343671 · Publisher ↗
Previous studies revealed the skin-friction drag reduction properties induced by transverse grooves. However, the effects of unsteady characteristics of vortices within the grooves on the drag reduction properties have n...
Previous studies revealed the skin-friction drag reduction properties induced by transverse grooves. However, the effects of unsteady characteristics of vortices within the grooves on the drag reduction properties have not been investigated. A hypothesis that the unsteady motion of vortices may reduce the friction drag-reduction rate induced by transverse V-grooves is proposed in this paper. To verify this hypothesis, we use the LES (large eddy simulation) method to investigate the flow field in the range of Reynolds number 0.5E5 to 7.5E5 over the different profiles of symmetric V-grooves, whose depths are 0.2 mm and AR's are 0.5, 1, 2, 5, and 8. The results show that the AR (aspect ratio of a transverse groove) affects the stability of boundary vortices, thus driving the variation of total viscous drag and pressure drag. With the increase of AR, the boundary vortices tend to be stable at first and then gradually become unstable. When AR is 2, the boundary vortices are stable within the grooves, corresponding to optimal drag reduction. In this case, the slip velocities induced by boundary vortices are the largest, and the Reynolds shear stress is the least, suggesting that the grooves have the strongest abilities to reduce the total viscous drag. When the stability of the boundary vortices is broken, a larger area containing high pressure and low pressure is formed in the groove, and the difference also becomes greater between the high pressure and low pressure. The results provide improved understandings of the drag reduction mechanism of transverse grooves.
Effective viscosity of a two-dimensional passive suspension in a liquid crystal solvent.
Dang S, Blanch-Mercader C, Berlyand L
Eur Phys J E Soft Matter · 2025 May · PMID 40341434 · Publisher ↗
Suspension of particles in a fluid solvent are ubiquitous in nature, for example water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the...
Suspension of particles in a fluid solvent are ubiquitous in nature, for example water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the effective (homogenized) bulk properties of the fluid. Understanding the link between the properties of particles and the fluid solvent, and the effective properties of the medium is a classical problem in fluid mechanics. Here we study a special case of a two-dimensional model of a suspension of undeformable particles in a liquid crystal solvent. In the dilute regime, we calculate asymptotic solutions of the perturbations of the velocity and director fields and derive an explicit formula for an effective shear viscosity of the liquid crystal medium. Such effective shear viscosity increases linearly with the area fraction of particles, similar to Einstein formula but with a different prefactor. We provide explicit asymptotic formulas for the dependence of this prefactor on the material parameters of the solvent. Finally, we identify a case of decreasing the effective viscosity by increasing the magnitude of the shear-flow alignment coefficient of the liquid crystal solvent.
Emergent collective behavior of cohesive, aligning particles.
Shea J, Stark H
Eur Phys J E Soft Matter · 2025 May · PMID 40332474 · Full text
Collective behavior is all around us, from flocks of birds to schools of fish. These systems are immensely complex, which makes it pertinent to study their behavior through minimal models. We introduce such a minimal mod...
Collective behavior is all around us, from flocks of birds to schools of fish. These systems are immensely complex, which makes it pertinent to study their behavior through minimal models. We introduce such a minimal model for cohesive and aligning self-propelled particles in which group cohesion is established through additive, non-reciprocal torques. These torques cause a particle's orientation vector to turn toward its neighbor so that it aligns with the separation vector. We additionally incorporate an alignment torque, which competes with the cohesive torque in the same spatial range. By changing the strength and range of these torque interactions, we uncover six states which we distinguish via their static and dynamic properties: a disperse state, a multiple worm state, a line state, a persistent worm state, a rotary worm state, and an aster state. Their occurrence strongly depends on initial conditions and stochasticity, so the model exhibits multistabilities. A number of the states exhibit collective dynamics which are reminiscent of those seen in nature.
Machine learning approaches for modeling the physiochemical characteristics of polycyclic aromatic hydrocarbons.
Koam ANA, Majeed MU, Zaman S … +3 more , Ahmad A, Masmali I, Ahmadini AAH
Eur Phys J E Soft Matter · 2025 May · PMID 40317407 · Publisher ↗
Supervised machine learning methods like random forests and extreme gradient boosting plays an important role in drug development for predicting bioactivity and resolving structure-activity correlations. These approaches...
Supervised machine learning methods like random forests and extreme gradient boosting plays an important role in drug development for predicting bioactivity and resolving structure-activity correlations. These approaches use topological descriptors in the study of polycyclic aromatic hydrocarbons that represent molecular structural characteristics to enhance the prediction capacity of quantitative structure-property relationships (QSPR). The objective is to identify the physoichemical properties such as density, boiling point, flash point, enthalpy, polarizability, surface tension, molar volume, molecular weight and complexity that significantly impact physicochemical attributes. The combination of machine learning and QSPR also demonstrates the potential of computational techniques in drug development. Then effective algorithms are constructed to express the link between the eccentricity-based topological indices and the physicochemical characteristics of each of the polycyclic aromatic hydrocarbons, which grows our understanding of their behavior and paves the way for future development of environmental forecasting techniques and toxicological evaluations of polycyclic aromatic hydrocarbons.
Viscoelastic friction in sliding a non-cylindrical asperity.
Ciavarella M, Tricarico M, Papangelo A
Eur Phys J E Soft Matter · 2025 Apr · PMID 40301244 · Full text
We investigate the 2D contact problem of sliding a non-cylindrical punch on a viscoelastic halfplane, assuming a power law shape with . We find with a full boundary element numerical solution that the Persson analytica...
We investigate the 2D contact problem of sliding a non-cylindrical punch on a viscoelastic halfplane, assuming a power law shape with . We find with a full boundary element numerical solution that the Persson analytical solution for friction, which works well for the cylindrical punch case assuming the pressure remains identical in form to the elastic case, in this case leads to significant qualitative errors. However, we find that the friction coefficient follows a much simpler trend; namely, we can use as a first approximation the solution for the cylinder, provided we normalize friction coefficient with the modulus and mean pressure at zero speed, despite that we show the complex behaviour of the pressure distribution in the viscoelastic regime. We are unable to numerically solve satisfactorily the ill-defined limit of sharp flat punch, for which Persson's solution predicts finite friction even at zero speed.
Inertial swimming in an Oldroyd-B fluid.
Ali N, Sajid M
Eur Phys J E Soft Matter · 2025 Apr · PMID 40281346 · Publisher ↗
The effects of fluid inertia on a self-propelling inextensible waving sheet in an Oldroyd-B fluid are examined. The swimming velocity of the sheet is calculated in the limit in which the amplitude of the waves propagatin...
The effects of fluid inertia on a self-propelling inextensible waving sheet in an Oldroyd-B fluid are examined. The swimming velocity of the sheet is calculated in the limit in which the amplitude of the waves propagating along the sheet is small relative to the wavelength of the waves. The rate of work done by the sheet is also calculated. It is found that the swimming speed decreases monotonically approaching a limiting value with increasing Reynolds number (R) for a Newtonian fluid. For an Oldroyd-B fluid, the swimming speed increases to a maximum and then decreases asymptotically to a limiting value with increasing R. In contrast, it increases monotonically to a limiting value with increasing R for a Maxwell fluid. The limiting value is highest for the Maxwell fluid and lowest for the Oldroyd-B fluid. The corresponding value for the Newtonian fluid lies in between. The rate of work done by the sheet increases with increasing Reynolds number for all Deborah numbers. However, the energy consumed at a fixed swimming speed is lesser for an Oldroyd-B fluid than that of a Newtonian fluid. These results suggest that contrary to the Newtonian case, the fluid inertia supports the swimming sheet motion in a complex fluid. At a particular Deborah number, the oscillation frequency of the sheet could be adjusted to achieve the maximum speed. Similarly, at a particular frequency of oscillation, the Deborah numbers could be adjusted to achieve the maximum speed. These observations are in sharp contrast with the previous results reported for Newtonian and second-order fluids.
AI-based forecasting of dynamic behaviors of Ag and ZnO nanoparticles-enhanced milk in an electromagnetic channel with exponential heating: dairy decontamination.
Das S, Karmakar P
Eur Phys J E Soft Matter · 2025 Apr · PMID 40244443 · Publisher ↗
Electromagnetic plates can be used to heat milk and other dairy products rapidly and uniformly. The use of electromagnetic fields enables precise thermal control, which is crucial for safe pasteurization while retaining...
Electromagnetic plates can be used to heat milk and other dairy products rapidly and uniformly. The use of electromagnetic fields enables precise thermal control, which is crucial for safe pasteurization while retaining the nutritional and sensory qualities of milk. This study investigates the dynamics of Ag-ZnO/milk under electromagnetic fields generated by Riga plates with exponentially decaying wall temperatures. The model includes radiation heat emission, heat sinks, and Darcy drag forces due to the porous medium. The flow is mathematically depicted through unsteady partial differential equations solved using the Laplace transform approach. Results include tabulated and graphical with an exhaustive analysis of flow entities against model parameters. Findings highlight increased milk velocity with a boosted modified Hartmann number and declined velocity with wider electrodes. An AI-powered computing approach enhances the accuracy in envisaging flow metrics, achieving 100% accuracy in training, testing, and validation phases. This research not only advances dairy processing technologies but also paves the way for innovations in food safety, nano-enhanced dairy production, and sustainable manufacturing practices.
Structural analysis of anti-cancer drug compounds using distance-based molecular descriptors and regression models.
Berin Greeni A, Arockiaraj M, Gajavalli S … +2 more , Aziz T, Alharbi M
Eur Phys J E Soft Matter · 2025 Apr · PMID 40227542 · Publisher ↗
Molecular descriptors encapsulate the key structural information of molecules, which is crucial for elucidating molecular behaviors. They have proven invaluable in quantitative structure-property relationship (QSPR) anal...
Molecular descriptors encapsulate the key structural information of molecules, which is crucial for elucidating molecular behaviors. They have proven invaluable in quantitative structure-property relationship (QSPR) analysis. Such studies involve rigorous scientific investigations into the relationship between molecular structure and diverse physicochemical properties, revealing the underlying principles governing structure-property correlations. This facilitates predictive modeling and rational design across a wide range of scientific disciplines. Cancer is a lethal disease characterized by the uncontrolled growth and spread of abnormal cells. This study aims to develop regression models for predicting physicochemical properties of novel anti-cancer drugs targeting blood and skin cancers. Utilizing distance-based indices, we construct models based on the structural properties of drug compounds. Comparative analysis with existing QSPR models employing degree and reverse degree parameters demonstrates significantly enhanced predictive capabilities of our proposed models.
Analytical sphere-thin rod interaction potential.
Wang J, Cheng S
Eur Phys J E Soft Matter · 2025 Apr · PMID 40193013 · Full text
A compact analytical form is derived through an integration approach for the interaction between a sphere and a thin rod of finite and infinite lengths, with each object treated as a continuous medium of material points...
A compact analytical form is derived through an integration approach for the interaction between a sphere and a thin rod of finite and infinite lengths, with each object treated as a continuous medium of material points interacting by the Lennard-Jones 12-6 potential and the total interaction potential as a summation of the pairwise potential between material points on the two objects. Expressions for the resultant force and torque are obtained. Various asymptotic limits of the analytical sphere-rod potential are discussed. The integrated potential is applied to investigate the adhesion between a sphere and a thin rod. When the rod is sufficiently long and the sphere sufficiently large, the equilibrium separation between the two (defined as the distance from the center of the sphere to the axis of the rod) is found to be well approximated as , where a is the radius of the sphere and is the unit of length of the Lennard-Jones potential. Furthermore, the adhesion between the two is found to scale with .
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